# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3-21cmc004
_database_code_depnum_ccdc_archive 'CCDC 2097501'
loop_
_audit_author_name
_audit_author_address
'Javier A. Cabeza'
;Universidad de Oviedo
Spain
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H46 N2 P2 Sn'
_chemical_formula_sum            'C26 H46 N2 P2 Sn'
_chemical_formula_weight         567.28

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1119(7)
_cell_length_b                   20.3951(13)
_cell_length_c                   12.8713(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.512(3)
_cell_angle_gamma                90
_cell_volume                     2845.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1997
_cell_measurement_theta_min      2.744
_cell_measurement_theta_max      29356

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.026
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8602
_exptl_absorpt_correction_T_max  0.9011
_exptl_absorpt_process_details   
; 
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 

Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90483
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.668
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7970
_reflns_number_gt                7071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        'BRUKER APEX3'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2020)'

_refine_special_details          
;
 The reflections 0 1 1 and -1 0 1 were left out from the refinement since their intensities were seriously affected likely by the beamstop, resulting in high S values
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+1.2172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7970
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0444
_refine_ls_wR_factor_gt          0.0425
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.80975(2) 0.11391(2) 0.46172(2) 0.01392(3) Uani 1 1 d . . . . .
P2 P 0.92512(3) 0.12733(2) 0.25249(3) 0.01357(6) Uani 1 1 d . . . . .
P1 P 0.56963(3) 0.13764(2) 0.31242(3) 0.01297(6) Uani 1 1 d . . . . .
N1 N 0.70771(10) 0.07727(5) 0.55270(9) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.81886(9) 0.02030(5) 0.39278(9) 0.0148(2) Uani 1 1 d . . . . .
C4 C 0.55160(12) 0.22803(6) 0.32743(12) 0.0184(3) Uani 1 1 d . . . . .
C19 C 1.06099(12) 0.18561(6) 0.32107(11) 0.0173(2) Uani 1 1 d . . . . .
C25 C 1.02729(13) 0.08717(7) 0.09525(12) 0.0218(3) Uani 1 1 d . . . . .
H25A H 1.0070 0.0700 0.0177 0.033 Uiso 1 1 calc R U . . .
H25B H 1.0756 0.0546 0.1539 0.033 Uiso 1 1 calc R U . . .
H25C H 1.0756 0.1275 0.1082 0.033 Uiso 1 1 calc R U . . .
C2 C 0.58867(14) 0.24072(7) 0.45651(13) 0.0241(3) Uani 1 1 d . . . . .
H2A H 0.6718 0.2234 0.5037 0.036 Uiso 1 1 calc R U . . .
H2B H 0.5300 0.2188 0.4783 0.036 Uiso 1 1 calc R U . . .
H2C H 0.5879 0.2880 0.4698 0.036 Uiso 1 1 calc R U . . .
C9 C 0.49574(12) 0.09543(6) 0.39108(11) 0.0159(2) Uani 1 1 d . . . . .
H9A H 0.4233 0.1211 0.3839 0.019 Uiso 1 1 calc R U . . .
H9B H 0.4662 0.0519 0.3556 0.019 Uiso 1 1 calc R U . . .
C10 C 0.58313(11) 0.08693(6) 0.51697(11) 0.0149(2) Uani 1 1 d . . . . .
C21 C 1.04549(14) 0.24420(7) 0.24084(13) 0.0247(3) Uani 1 1 d . . . . .
H21A H 1.1060 0.2781 0.2839 0.037 Uiso 1 1 calc R U . . .
H21B H 0.9620 0.2621 0.2129 0.037 Uiso 1 1 calc R U . . .
H21C H 1.0585 0.2298 0.1745 0.037 Uiso 1 1 calc R U . . .
C16 C 0.87922(13) -0.06031(6) 0.31121(12) 0.0192(3) Uani 1 1 d . . . . .
H16 H 0.9220 -0.0839 0.2767 0.023 Uiso 1 1 calc R U . . .
C12 C 0.67178(13) 0.07344(7) 0.71021(12) 0.0218(3) Uani 1 1 d . . . . .
H12 H 0.6840 0.0692 0.7881 0.026 Uiso 1 1 calc R U . . .
C24 C 0.82733(13) 0.03993(7) 0.06946(12) 0.0228(3) Uani 1 1 d . . . . .
H24A H 0.8047 0.0293 -0.0118 0.034 Uiso 1 1 calc R U . . .
H24B H 0.7524 0.0477 0.0787 0.034 Uiso 1 1 calc R U . . .
H24C H 0.8735 0.0033 0.1191 0.034 Uiso 1 1 calc R U . . .
C7 C 0.52637(13) 0.03700(7) 0.15781(12) 0.0233(3) Uani 1 1 d . . . . .
H7A H 0.5083 0.0104 0.2118 0.035 Uiso 1 1 calc R U . . .
H7B H 0.6153 0.0363 0.1816 0.035 Uiso 1 1 calc R U . . .
H7C H 0.4823 0.0190 0.0792 0.035 Uiso 1 1 calc R U . . .
C8 C 0.48430(12) 0.10795(7) 0.15912(11) 0.0184(3) Uani 1 1 d . . . . .
C18 C 0.99064(11) 0.05248(6) 0.34331(11) 0.0142(2) Uani 1 1 d . . . . .
H18A H 1.0435 0.0296 0.3143 0.017 Uiso 1 1 calc R U . . .
H18B H 1.0444 0.0666 0.4239 0.017 Uiso 1 1 calc R U . . .
C17 C 0.89801(11) 0.00431(6) 0.34595(11) 0.0145(2) Uani 1 1 d . . . . .
C15 C 0.78415(12) -0.08522(6) 0.33643(12) 0.0203(3) Uani 1 1 d . . . . .
H15 H 0.7507 -0.1283 0.3214 0.024 Uiso 1 1 calc R U . . .
C20 C 1.05473(13) 0.21218(7) 0.43041(12) 0.0224(3) Uani 1 1 d . . . . .
H20A H 1.0623 0.1757 0.4828 0.034 Uiso 1 1 calc R U . . .
H20B H 0.9756 0.2344 0.4079 0.034 Uiso 1 1 calc R U . . .
H20C H 1.1223 0.2433 0.4701 0.034 Uiso 1 1 calc R U . . .
C26 C 0.83595(13) 0.15602(7) 0.01710(12) 0.0233(3) Uani 1 1 d . . . . .
H26A H 0.8834 0.1969 0.0386 0.035 Uiso 1 1 calc R U . . .
H26B H 0.7563 0.1628 0.0180 0.035 Uiso 1 1 calc R U . . .
H26C H 0.8223 0.1428 -0.0609 0.035 Uiso 1 1 calc R U . . .
C23 C 0.90799(12) 0.10200(6) 0.10446(11) 0.0168(2) Uani 1 1 d . . . . .
C11 C 0.55835(13) 0.08510(7) 0.61134(12) 0.0196(3) Uani 1 1 d . . . . .
H11 H 0.4800 0.0906 0.6103 0.024 Uiso 1 1 calc R U . . .
C1 C 0.64229(14) 0.26497(7) 0.29453(14) 0.0264(3) Uani 1 1 d . . . . .
H1A H 0.6440 0.3114 0.3148 0.040 Uiso 1 1 calc R U . . .
H1B H 0.6155 0.2608 0.2109 0.040 Uiso 1 1 calc R U . . .
H1C H 0.7250 0.2462 0.3370 0.040 Uiso 1 1 calc R U . . .
C13 C 0.76066(13) 0.06951(6) 0.67186(11) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.8461 0.0625 0.7201 0.024 Uiso 1 1 calc R U . . .
C14 C 0.75044(12) -0.03470(6) 0.38670(12) 0.0184(3) Uani 1 1 d . . . . .
H14 H 0.6890 -0.0373 0.4134 0.022 Uiso 1 1 calc R U . . .
C3 C 0.42039(13) 0.25451(7) 0.25586(13) 0.0249(3) Uani 1 1 d . . . . .
H3A H 0.3623 0.2292 0.2738 0.037 Uiso 1 1 calc R U . . .
H3B H 0.3980 0.2505 0.1730 0.037 Uiso 1 1 calc R U . . .
H3C H 0.4172 0.3007 0.2752 0.037 Uiso 1 1 calc R U . . .
C22 C 1.18924(12) 0.15536(7) 0.35907(12) 0.0216(3) Uani 1 1 d . . . . .
H22A H 1.1973 0.1402 0.2905 0.032 Uiso 1 1 calc R U . . .
H22B H 1.1997 0.1182 0.4109 0.032 Uiso 1 1 calc R U . . .
H22C H 1.2526 0.1884 0.4001 0.032 Uiso 1 1 calc R U . . .
C6 C 0.34348(13) 0.10790(7) 0.11579(12) 0.0239(3) Uani 1 1 d . . . . .
H6A H 0.3151 0.1527 0.1172 0.036 Uiso 1 1 calc R U . . .
H6B H 0.3225 0.0800 0.1664 0.036 Uiso 1 1 calc R U . . .
H6C H 0.3032 0.0910 0.0362 0.036 Uiso 1 1 calc R U . . .
C5 C 0.51830(14) 0.14958(8) 0.07863(12) 0.0274(3) Uani 1 1 d . . . . .
H5A H 0.4853 0.1290 0.0018 0.041 Uiso 1 1 calc R U . . .
H5B H 0.6083 0.1528 0.1110 0.041 Uiso 1 1 calc R U . . .
H5C H 0.4831 0.1936 0.0715 0.041 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 N2 2.1289(10) . ?
Sn1 N1 2.1791(10) . ?
Sn1 P1 2.7195(4) . ?
P2 C18 1.8703(12) . ?
P2 C23 1.8940(13) . ?
P2 C19 1.8983(13) . ?
P1 C9 1.8373(12) . ?
P1 C8 1.8729(13) . ?
P1 C4 1.8766(13) . ?
N1 C10 1.3812(16) . ?
N1 C13 1.3822(16) . ?
N2 C14 1.3760(16) . ?
N2 C17 1.3799(16) . ?
C4 C3 1.5358(18) . ?
C4 C1 1.5389(19) . ?
C4 C2 1.5372(19) . ?
C19 C21 1.5350(18) . ?
C19 C22 1.5344(18) . ?
C19 C20 1.5412(18) . ?
C25 C23 1.5317(18) . ?
C9 C10 1.4983(17) . ?
C10 C11 1.3756(17) . ?
C16 C17 1.3777(17) . ?
C16 C15 1.4223(19) . ?
C12 C13 1.3724(19) . ?
C12 C11 1.4151(19) . ?
C24 C23 1.5385(18) . ?
C7 C8 1.5367(19) . ?
C8 C5 1.5312(18) . ?
C8 C6 1.5398(19) . ?
C18 C17 1.5031(17) . ?
C15 C14 1.3722(19) . ?
C26 C23 1.5373(18) . ?

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
N2 Sn1 N1 93.66(4) . . ?
N2 Sn1 P1 95.92(3) . . ?
N1 Sn1 P1 75.91(3) . . ?
C18 P2 C23 103.39(6) . . ?
C18 P2 C19 100.52(6) . . ?
C23 P2 C19 108.75(6) . . ?
C9 P1 C8 104.69(6) . . ?
C9 P1 C4 107.21(6) . . ?
C8 P1 C4 113.03(6) . . ?
C9 P1 Sn1 99.07(4) . . ?
C8 P1 Sn1 126.88(4) . . ?
C4 P1 Sn1 103.82(4) . . ?
C10 N1 C13 106.41(10) . . ?
C10 N1 Sn1 124.72(8) . . ?
C13 N1 Sn1 122.82(9) . . ?
C14 N2 C17 107.50(10) . . ?
C14 N2 Sn1 127.79(9) . . ?
C17 N2 Sn1 124.70(8) . . ?
C3 C4 C1 109.72(11) . . ?
C3 C4 C2 108.29(11) . . ?
C1 C4 C2 108.36(12) . . ?
C3 C4 P1 114.87(9) . . ?
C1 C4 P1 108.81(9) . . ?
C2 C4 P1 106.58(9) . . ?
C21 C19 C22 109.26(11) . . ?
C21 C19 C20 107.43(11) . . ?
C22 C19 C20 107.80(11) . . ?
C21 C19 P2 110.75(9) . . ?
C22 C19 P2 116.14(9) . . ?
C20 C19 P2 105.01(8) . . ?
C10 C9 P1 111.56(9) . . ?
C11 C10 N1 109.80(11) . . ?
C11 C10 C9 129.12(12) . . ?
N1 C10 C9 121.06(11) . . ?
C17 C16 C15 107.51(12) . . ?
C13 C12 C11 106.79(11) . . ?
C5 C8 C7 108.90(11) . . ?
C5 C8 C6 110.14(11) . . ?
C7 C8 C6 108.33(11) . . ?
C5 C8 P1 110.18(10) . . ?
C7 C8 P1 106.63(9) . . ?
C6 C8 P1 112.52(9) . . ?
C17 C18 P2 115.77(8) . . ?
C16 C17 N2 108.75(11) . . ?
C16 C17 C18 129.40(12) . . ?
N2 C17 C18 121.77(11) . . ?
C14 C15 C16 106.32(11) . . ?
C25 C23 C26 109.38(11) . . ?
C25 C23 C24 108.21(11) . . ?
C26 C23 C24 107.25(11) . . ?
C25 C23 P2 116.63(9) . . ?
C26 C23 P2 108.17(9) . . ?
C24 C23 P2 106.80(9) . . ?
C10 C11 C12 106.96(12) . . ?
C12 C13 N1 110.03(12) . . ?
C15 C14 N2 109.90(11) . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.055

_shelxl_version_number           2014-3

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

data_5-21cmc005
_database_code_depnum_ccdc_archive 'CCDC 2097503'
loop_
_audit_author_name
_audit_author_address
'Javier A. Cabeza'
;Universidad de Oviedo
Spain
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H78 N4 P2 Si4 Sn2'
_chemical_formula_sum            'C37 H78 N4 P2 Si4 Sn2'
_chemical_formula_weight         990.71

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.5334(9)
_cell_length_b                   16.7794(15)
_cell_length_c                   54.962(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9714.2(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.400
_cell_measurement_theta_max      26.220

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.222
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_T_max  0.8878
_exptl_absorpt_process_details   
; 
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 

Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118636
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_theta_min         1.916
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19823
_reflns_number_gt                15262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'BRUKER APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        'BRUKER APEX3'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2020)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.Thermal restrictions were applied to the carbon atoms of one of the SiMe3 moieties of 5 (Si2) due to their tendency to give nonpositive definite ellipsoids.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²+110.5152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19823
_refine_ls_number_parameters     915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.2430
_refine_ls_wR_factor_gt          0.2245
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.495(3) 0.4048(15) 0.8400(4) 0.068(7) Uani 1 1 d . . . . .
H1A H 0.5160 0.3485 0.8426 0.103 Uiso 1 1 calc R U . . .
H1B H 0.4511 0.4109 0.8244 0.103 Uiso 1 1 calc R U . . .
H1C H 0.4407 0.4236 0.8532 0.103 Uiso 1 1 calc R U . . .
C2 C 0.649(3) 0.4794(14) 0.8653(4) 0.068(7) Uani 1 1 d . . . . .
H2A H 0.5857 0.5179 0.8711 0.101 Uiso 1 1 calc R U . . .
H2B H 0.7327 0.5046 0.8650 0.101 Uiso 1 1 calc R U . . .
H2C H 0.6506 0.4333 0.8762 0.101 Uiso 1 1 calc R U . . .
C3 C 0.6133(19) 0.4519(12) 0.8396(4) 0.053(5) Uani 1 1 d . . . . .
H3 H 0.6838 0.4192 0.8327 0.063 Uiso 1 1 calc R U . . .
C4 C 0.501(3) 0.4637(15) 0.7795(4) 0.071(7) Uani 1 1 d . . . . .
H4A H 0.4964 0.4710 0.7618 0.106 Uiso 1 1 calc R U . . .
H4B H 0.4226 0.4832 0.7870 0.106 Uiso 1 1 calc R U . . .
H4C H 0.5117 0.4070 0.7832 0.106 Uiso 1 1 calc R U . . .
C5 C 0.740(2) 0.471(2) 0.7847(5) 0.082(9) Uani 1 1 d . . . . .
H5A H 0.7464 0.4220 0.7944 0.123 Uiso 1 1 calc R U . . .
H5B H 0.8094 0.5070 0.7891 0.123 Uiso 1 1 calc R U . . .
H5C H 0.7465 0.4575 0.7674 0.123 Uiso 1 1 calc R U . . .
C6 C 0.615(2) 0.5107(13) 0.7896(4) 0.055(6) Uani 1 1 d . . . . .
H6 H 0.6170 0.5613 0.7799 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7266(19) 0.6080(13) 0.8278(4) 0.054(6) Uani 1 1 d . . . . .
H7A H 0.7982 0.5753 0.8338 0.064 Uiso 1 1 calc R U . . .
H7B H 0.7541 0.6331 0.8124 0.064 Uiso 1 1 calc R U . . .
C8 C 0.700(2) 0.6726(12) 0.8460(4) 0.051(5) Uani 1 1 d . . . . .
C9 C 0.784(2) 0.7009(13) 0.8622(4) 0.054(5) Uani 1 1 d . . . . .
H9 H 0.8689 0.6843 0.8648 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7150(19) 0.7614(12) 0.8746(4) 0.047(5) Uani 1 1 d . . . . .
H10 H 0.7490 0.7973 0.8863 0.056 Uiso 1 1 calc R U . . .
C11 C 0.593(2) 0.7593(12) 0.8670(3) 0.048(5) Uani 1 1 d . . . . .
C12 C 0.487(2) 0.8188(12) 0.8719(3) 0.054(6) Uani 1 1 d . . . . .
C13 C 0.467(2) 0.8731(14) 0.8485(3) 0.065(7) Uani 1 1 d . . . . .
H13A H 0.5491 0.8950 0.8434 0.098 Uiso 1 1 calc R U . . .
H13B H 0.4089 0.9168 0.8524 0.098 Uiso 1 1 calc R U . . .
H13C H 0.4312 0.8410 0.8353 0.098 Uiso 1 1 calc R U . . .
C14 C 0.522(2) 0.8745(14) 0.8926(4) 0.067(7) Uani 1 1 d . . . . .
H14A H 0.5082 0.8475 0.9082 0.101 Uiso 1 1 calc R U . . .
H14B H 0.4695 0.9226 0.8918 0.101 Uiso 1 1 calc R U . . .
H14C H 0.6119 0.8893 0.8911 0.101 Uiso 1 1 calc R U . . .
C15 C 0.3640(19) 0.7747(13) 0.8790(4) 0.052(5) Uani 1 1 d . . . . .
C16 C 0.245(2) 0.7819(12) 0.8679(4) 0.060(6) Uani 1 1 d . . . . .
H16 H 0.2232 0.8120 0.8539 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1675(19) 0.7341(12) 0.8824(4) 0.054(6) Uani 1 1 d . . . . .
H17 H 0.0792 0.7260 0.8798 0.065 Uiso 1 1 calc R U . . .
C18 C 0.237(2) 0.7008(12) 0.9009(4) 0.047(5) Uani 1 1 d . . . . .
C19 C 0.1934(19) 0.6521(12) 0.9221(3) 0.048(4) Uani 1 1 d . . . . .
H19A H 0.1172 0.6215 0.9172 0.058 Uiso 1 1 calc R U . . .
H19B H 0.1685 0.6884 0.9355 0.058 Uiso 1 1 calc R U . . .
C20 C 0.279(2) 0.5802(14) 0.9661(4) 0.054(6) Uani 1 1 d . . . . .
H20 H 0.2685 0.6374 0.9708 0.065 Uiso 1 1 calc R U . . .
C21 C 0.385(3) 0.5507(16) 0.9811(4) 0.076(8) Uani 1 1 d . . . . .
H21A H 0.3768 0.5717 0.9977 0.115 Uiso 1 1 calc R U . . .
H21B H 0.4655 0.5683 0.9740 0.115 Uiso 1 1 calc R U . . .
H21C H 0.3826 0.4923 0.9816 0.115 Uiso 1 1 calc R U . . .
C22 C 0.150(2) 0.5407(12) 0.9720(4) 0.063(6) Uani 1 1 d . . . . .
H22A H 0.1491 0.4861 0.9657 0.094 Uiso 1 1 calc R U . . .
H22B H 0.0813 0.5713 0.9644 0.094 Uiso 1 1 calc R U . . .
H22C H 0.1376 0.5396 0.9897 0.094 Uiso 1 1 calc R U . . .
C23 C 0.281(2) 0.4849(12) 0.9201(4) 0.053(5) Uani 1 1 d . . . . .
H23 H 0.1959 0.4685 0.9266 0.064 Uiso 1 1 calc R U . . .
C24 C 0.370(2) 0.4218(16) 0.9273(5) 0.077(8) Uani 1 1 d . . . . .
H24A H 0.3383 0.3702 0.9215 0.115 Uiso 1 1 calc R U . . .
H24B H 0.3773 0.4207 0.9450 0.115 Uiso 1 1 calc R U . . .
H24C H 0.4532 0.4324 0.9201 0.115 Uiso 1 1 calc R U . . .
C25 C 0.265(3) 0.4906(14) 0.8931(4) 0.064(7) Uani 1 1 d . . . . .
H25A H 0.3308 0.5257 0.8864 0.096 Uiso 1 1 calc R U . . .
H25B H 0.1811 0.5126 0.8894 0.096 Uiso 1 1 calc R U . . .
H25C H 0.2731 0.4375 0.8859 0.096 Uiso 1 1 calc R U . . .
C26 C 0.559(2) 0.7623(16) 0.7912(5) 0.072(7) Uani 1 1 d . . . . .
H26A H 0.5819 0.8079 0.7809 0.108 Uiso 1 1 calc R U . . .
H26B H 0.6128 0.7166 0.7869 0.108 Uiso 1 1 calc R U . . .
H26C H 0.5725 0.7763 0.8083 0.108 Uiso 1 1 calc R U . . .
C27 C 0.312(3) 0.8342(19) 0.7839(7) 0.136(17) Uani 1 1 d . . . . .
H27A H 0.3655 0.8710 0.7745 0.204 Uiso 1 1 calc R U . . .
H27B H 0.2980 0.8559 0.8002 0.204 Uiso 1 1 calc R U . . .
H27C H 0.2305 0.8274 0.7756 0.204 Uiso 1 1 calc R U . . .
C28 C 0.389(3) 0.687(3) 0.7555(4) 0.136(19) Uani 1 1 d . . . . .
H28A H 0.4736 0.6881 0.7483 0.204 Uiso 1 1 calc R U . . .
H28B H 0.3292 0.7156 0.7449 0.204 Uiso 1 1 calc R U . . .
H28C H 0.3606 0.6316 0.7573 0.204 Uiso 1 1 calc R U . . .
C29 C 0.050(2) 0.7237(15) 0.8080(5) 0.072(4) Uani 1 1 d . . . . .
H29A H -0.0330 0.7005 0.8117 0.107 Uiso 1 1 calc R U . . .
H29B H 0.0450 0.7535 0.7927 0.107 Uiso 1 1 calc R U . . .
H29C H 0.0753 0.7598 0.8212 0.107 Uiso 1 1 calc R U . . .
C30 C 0.140(2) 0.5930(14) 0.7763(5) 0.072(4) Uani 1 1 d . . . . .
H30A H 0.0634 0.5601 0.7777 0.107 Uiso 1 1 calc R U . . .
H30B H 0.2122 0.5592 0.7719 0.107 Uiso 1 1 calc R U . . .
H30C H 0.1270 0.6333 0.7636 0.107 Uiso 1 1 calc R U . . .
C31 C 0.131(2) 0.5670(15) 0.8303(5) 0.072(4) Uani 1 1 d . . . . .
H31A H 0.0493 0.5417 0.8268 0.107 Uiso 1 1 calc R U . . .
H31B H 0.1262 0.5950 0.8459 0.107 Uiso 1 1 calc R U . . .
H31C H 0.1976 0.5262 0.8311 0.107 Uiso 1 1 calc R U . . .
C32 C 0.880(2) 0.7424(16) 0.9483(5) 0.073(7) Uani 1 1 d . . . . .
H32A H 0.9556 0.7192 0.9560 0.109 Uiso 1 1 calc R U . . .
H32B H 0.8504 0.7878 0.9579 0.109 Uiso 1 1 calc R U . . .
H32C H 0.9021 0.7604 0.9319 0.109 Uiso 1 1 calc R U . . .
C33 C 0.8106(19) 0.5977(13) 0.9239(4) 0.055(5) Uani 1 1 d . . . . .
H33A H 0.8891 0.5722 0.9295 0.083 Uiso 1 1 calc R U . . .
H33B H 0.8266 0.6257 0.9085 0.083 Uiso 1 1 calc R U . . .
H33C H 0.7452 0.5570 0.9214 0.083 Uiso 1 1 calc R U . . .
C34 C 0.765(2) 0.6086(13) 0.9757(5) 0.064(7) Uani 1 1 d . . . . .
H34A H 0.8479 0.5828 0.9770 0.095 Uiso 1 1 calc R U . . .
H34B H 0.6980 0.5678 0.9756 0.095 Uiso 1 1 calc R U . . .
H34C H 0.7522 0.6441 0.9896 0.095 Uiso 1 1 calc R U . . .
C35 C 0.562(3) 0.7637(14) 0.9928(4) 0.077(8) Uani 1 1 d . . . . .
H35A H 0.5189 0.8059 1.0018 0.116 Uiso 1 1 calc R U . . .
H35B H 0.6523 0.7625 0.9974 0.116 Uiso 1 1 calc R U . . .
H35C H 0.5234 0.7121 0.9966 0.116 Uiso 1 1 calc R U . . .
C36 C 0.380(2) 0.8047(14) 0.9537(4) 0.060(6) Uani 1 1 d . . . . .
H36A H 0.3514 0.8461 0.9651 0.090 Uiso 1 1 calc R U . . .
H36B H 0.3304 0.7560 0.9564 0.090 Uiso 1 1 calc R U . . .
H36C H 0.3674 0.8231 0.9370 0.090 Uiso 1 1 calc R U . . .
C37 C 0.639(3) 0.8794(15) 0.9550(4) 0.079(8) Uani 1 1 d . . . . .
H37A H 0.5925 0.9230 0.9628 0.119 Uiso 1 1 calc R U . . .
H37B H 0.6493 0.8909 0.9377 0.119 Uiso 1 1 calc R U . . .
H37C H 0.7231 0.8741 0.9626 0.119 Uiso 1 1 calc R U . . .
C38 C -0.260(3) -0.032(2) 0.7817(6) 0.101(12) Uani 1 1 d . . . . .
H38A H -0.3329 0.0011 0.7865 0.151 Uiso 1 1 calc R U . . .
H38B H -0.2622 -0.0821 0.7908 0.151 Uiso 1 1 calc R U . . .
H38C H -0.2649 -0.0432 0.7642 0.151 Uiso 1 1 calc R U . . .
C39 C -0.020(3) -0.031(2) 0.7780(5) 0.102(11) Uani 1 1 d . . . . .
H39A H 0.0542 0.0040 0.7783 0.153 Uiso 1 1 calc R U . . .
H39B H -0.0365 -0.0483 0.7612 0.153 Uiso 1 1 calc R U . . .
H39C H -0.0045 -0.0778 0.7882 0.153 Uiso 1 1 calc R U . . .
C40 C -0.134(3) 0.0135(13) 0.7874(5) 0.065(7) Uani 1 1 d . . . . .
H40 H -0.1381 0.0641 0.7778 0.078 Uiso 1 1 calc R U . . .
C41 C -0.040(3) -0.0969(14) 0.8402(5) 0.085(9) Uani 1 1 d . . . . .
H41A H -0.0185 -0.1155 0.8238 0.128 Uiso 1 1 calc R U . . .
H41B H -0.0586 -0.1427 0.8506 0.128 Uiso 1 1 calc R U . . .
H41C H 0.0327 -0.0674 0.8469 0.128 Uiso 1 1 calc R U . . .
C42 C -0.191(3) -0.0183(15) 0.8650(4) 0.079(9) Uani 1 1 d . . . . .
H42A H -0.2336 0.0335 0.8646 0.118 Uiso 1 1 calc R U . . .
H42B H -0.1142 -0.0144 0.8751 0.118 Uiso 1 1 calc R U . . .
H42C H -0.2481 -0.0583 0.8720 0.118 Uiso 1 1 calc R U . . .
C43 C -0.154(3) -0.0431(12) 0.8390(4) 0.065(6) Uani 1 1 d . . . . .
H43 H -0.2257 -0.0735 0.8317 0.078 Uiso 1 1 calc R U . . .
C44 C -0.251(2) 0.1115(12) 0.8234(4) 0.055(6) Uani 1 1 d . . . . .
H44A H -0.2624 0.1428 0.8083 0.066 Uiso 1 1 calc R U . . .
H44B H -0.3296 0.0805 0.8261 0.066 Uiso 1 1 calc R U . . .
C45 C -0.231(2) 0.1670(15) 0.8441(4) 0.060(6) Uani 1 1 d . . . . .
C46 C -0.316(2) 0.2029(13) 0.8597(4) 0.058(6) Uani 1 1 d . . . . .
H46 H -0.4043 0.1906 0.8609 0.070 Uiso 1 1 calc R U . . .
C47 C -0.252(2) 0.2606(13) 0.8734(5) 0.065(7) Uani 1 1 d . . . . .
H47 H -0.2860 0.2919 0.8863 0.078 Uiso 1 1 calc R U . . .
C48 C -0.131(2) 0.2630(13) 0.8648(4) 0.048(5) Uani 1 1 d . . . . .
C49 C -0.023(2) 0.3187(12) 0.8714(4) 0.055(5) Uani 1 1 d . . . . .
C50 C -0.0606(18) 0.3729(11) 0.8927(3) 0.041(4) Uani 1 1 d . . . . .
H50A H -0.1315 0.4070 0.8878 0.061 Uiso 1 1 calc R U . . .
H50B H 0.0119 0.4062 0.8974 0.061 Uiso 1 1 calc R U . . .
H50C H -0.0864 0.3401 0.9066 0.061 Uiso 1 1 calc R U . . .
C51 C 0.003(2) 0.3717(12) 0.8497(4) 0.058(6) Uani 1 1 d . . . . .
H51A H -0.0638 0.4118 0.8483 0.086 Uiso 1 1 calc R U . . .
H51B H 0.0055 0.3393 0.8349 0.086 Uiso 1 1 calc R U . . .
H51C H 0.0855 0.3984 0.8518 0.086 Uiso 1 1 calc R U . . .
C52 C 0.095(2) 0.2761(11) 0.8773(3) 0.040(4) Uani 1 1 d . . . . .
C53 C 0.217(2) 0.2788(14) 0.8688(4) 0.056(6) Uani 1 1 d . . . . .
H53 H 0.2412 0.3111 0.8553 0.067 Uiso 1 1 calc R U . . .
C54 C 0.301(2) 0.2326(13) 0.8807(4) 0.053(5) Uani 1 1 d . . . . .
H54 H 0.3874 0.2236 0.8769 0.064 Uiso 1 1 calc R U . . .
C55 C 0.2316(19) 0.2011(11) 0.8996(4) 0.045(5) Uani 1 1 d . . . . .
C56 C 0.2746(17) 0.1493(16) 0.9215(3) 0.055(6) Uani 1 1 d . . . . .
H56A H 0.3028 0.1849 0.9348 0.066 Uiso 1 1 calc R U . . .
H56B H 0.3484 0.1168 0.9164 0.066 Uiso 1 1 calc R U . . .
C57 C 0.194(2) -0.0147(13) 0.9207(4) 0.050(5) Uani 1 1 d . . . . .
H57 H 0.2793 -0.0307 0.9271 0.060 Uiso 1 1 calc R U . . .
C58 C 0.201(3) -0.0101(14) 0.8925(4) 0.076(9) Uani 1 1 d . . . . .
H58A H 0.2551 0.0346 0.8877 0.113 Uiso 1 1 calc R U . . .
H58B H 0.1151 -0.0020 0.8859 0.113 Uiso 1 1 calc R U . . .
H58C H 0.2358 -0.0599 0.8861 0.113 Uiso 1 1 calc R U . . .
C59 C 0.099(3) -0.0781(13) 0.9274(5) 0.070(7) Uani 1 1 d . . . . .
H59A H 0.0975 -0.0848 0.9451 0.105 Uiso 1 1 calc R U . . .
H59B H 0.1221 -0.1286 0.9197 0.105 Uiso 1 1 calc R U . . .
H59C H 0.0140 -0.0619 0.9218 0.105 Uiso 1 1 calc R U . . .
C60 C 0.191(2) 0.0807(17) 0.9656(4) 0.064(7) Uani 1 1 d . . . . .
H60 H 0.2010 0.1379 0.9703 0.077 Uiso 1 1 calc R U . . .
C61 C 0.083(2) 0.0507(19) 0.9814(4) 0.079(9) Uani 1 1 d . . . . .
H61A H 0.0199 0.0929 0.9833 0.119 Uiso 1 1 calc R U . . .
H61B H 0.1165 0.0356 0.9974 0.119 Uiso 1 1 calc R U . . .
H61C H 0.0442 0.0042 0.9737 0.119 Uiso 1 1 calc R U . . .
C62 C 0.321(2) 0.0438(15) 0.9711(4) 0.056(6) Uani 1 1 d . . . . .
H62A H 0.3870 0.0725 0.9621 0.083 Uiso 1 1 calc R U . . .
H62B H 0.3209 -0.0124 0.9663 0.083 Uiso 1 1 calc R U . . .
H62C H 0.3382 0.0477 0.9886 0.083 Uiso 1 1 calc R U . . .
C63 C 0.323(3) 0.0732(18) 0.7763(5) 0.093(10) Uani 1 1 d . . . . .
H63A H 0.4067 0.0473 0.7771 0.139 Uiso 1 1 calc R U . . .
H63B H 0.3189 0.1059 0.7615 0.139 Uiso 1 1 calc R U . . .
H63C H 0.2568 0.0325 0.7758 0.139 Uiso 1 1 calc R U . . .
C64 C 0.340(2) 0.0720(18) 0.8289(4) 0.072(8) Uani 1 1 d . . . . .
H64A H 0.4262 0.0518 0.8264 0.108 Uiso 1 1 calc R U . . .
H64B H 0.2799 0.0273 0.8289 0.108 Uiso 1 1 calc R U . . .
H64C H 0.3351 0.1000 0.8445 0.108 Uiso 1 1 calc R U . . .
C65 C 0.420(2) 0.2152(16) 0.8042(5) 0.075(7) Uani 1 1 d . . . . .
H65A H 0.5004 0.1918 0.7988 0.112 Uiso 1 1 calc R U . . .
H65B H 0.4305 0.2370 0.8206 0.112 Uiso 1 1 calc R U . . .
H65C H 0.3951 0.2580 0.7931 0.112 Uiso 1 1 calc R U . . .
C66 C 0.172(2) 0.3486(18) 0.7912(5) 0.077(7) Uani 1 1 d . . . . .
H66A H 0.1081 0.3907 0.7895 0.116 Uiso 1 1 calc R U . . .
H66B H 0.2382 0.3559 0.7788 0.116 Uiso 1 1 calc R U . . .
H66C H 0.2100 0.3513 0.8074 0.116 Uiso 1 1 calc R U . . .
C67 C -0.078(3) 0.2569(13) 0.7881(4) 0.070(8) Uani 1 1 d . . . . .
H67A H -0.1049 0.2991 0.7769 0.105 Uiso 1 1 calc R U . . .
H67B H -0.1034 0.2707 0.8047 0.105 Uiso 1 1 calc R U . . .
H67C H -0.1178 0.2065 0.7834 0.105 Uiso 1 1 calc R U . . .
C68 C 0.136(3) 0.221(2) 0.7541(4) 0.096(10) Uani 1 1 d . . . . .
H68A H 0.1118 0.2647 0.7434 0.144 Uiso 1 1 calc R U . . .
H68B H 0.0905 0.1722 0.7492 0.144 Uiso 1 1 calc R U . . .
H68C H 0.2276 0.2115 0.7529 0.144 Uiso 1 1 calc R U . . .
C69 C -0.349(2) 0.0972(13) 0.9217(3) 0.056(6) Uani 1 1 d . . . . .
H69A H -0.4330 0.0766 0.9263 0.084 Uiso 1 1 calc R U . . .
H69B H -0.2894 0.0528 0.9202 0.084 Uiso 1 1 calc R U . . .
H69C H -0.3553 0.1254 0.9062 0.084 Uiso 1 1 calc R U . . .
C70 C -0.416(2) 0.2498(13) 0.9473(5) 0.065(6) Uani 1 1 d . . . . .
H70A H -0.4998 0.2252 0.9487 0.098 Uiso 1 1 calc R U . . .
H70B H -0.4114 0.2814 0.9324 0.098 Uiso 1 1 calc R U . . .
H70C H -0.4010 0.2845 0.9614 0.098 Uiso 1 1 calc R U . . .
C71 C -0.294(2) 0.1073(15) 0.9746(4) 0.061(6) Uani 1 1 d . . . . .
H71A H -0.3766 0.0808 0.9759 0.092 Uiso 1 1 calc R U . . .
H71B H -0.2805 0.1413 0.9888 0.092 Uiso 1 1 calc R U . . .
H71C H -0.2267 0.0670 0.9738 0.092 Uiso 1 1 calc R U . . .
C72 C -0.169(2) 0.3826(13) 0.9544(5) 0.075(8) Uani 1 1 d . . . . .
H72A H -0.1260 0.4238 0.9641 0.112 Uiso 1 1 calc R U . . .
H72B H -0.2568 0.3773 0.9599 0.112 Uiso 1 1 calc R U . . .
H72C H -0.1670 0.3977 0.9372 0.112 Uiso 1 1 calc R U . . .
C73 C 0.087(2) 0.3045(11) 0.9527(3) 0.047(5) Uani 1 1 d . . . . .
H73A H 0.1177 0.3440 0.9644 0.071 Uiso 1 1 calc R U . . .
H73B H 0.0966 0.3254 0.9361 0.071 Uiso 1 1 calc R U . . .
H73C H 0.1362 0.2553 0.9543 0.071 Uiso 1 1 calc R U . . .
C74 C -0.095(4) 0.258(2) 0.9915(4) 0.131(17) Uani 1 1 d . . . . .
H74A H -0.0619 0.3020 1.0013 0.196 Uiso 1 1 calc R U . . .
H74B H -0.1839 0.2482 0.9958 0.196 Uiso 1 1 calc R U . . .
H74C H -0.0451 0.2096 0.9948 0.196 Uiso 1 1 calc R U . . .
N1 N 0.5782(18) 0.7036(10) 0.8475(3) 0.052(4) Uani 1 1 d . . . . .
N2 N 0.3607(14) 0.7261(10) 0.8988(3) 0.039(4) Uani 1 1 d . . . . .
N3 N 0.3258(16) 0.6757(9) 0.8078(2) 0.041(4) Uani 1 1 d . . . . .
N4 N 0.6061(14) 0.7072(9) 0.9409(3) 0.038(3) Uani 1 1 d . . . . .
N5 N -0.1144(15) 0.2045(9) 0.8468(3) 0.042(4) Uani 1 1 d . . . . .
N6 N 0.1021(17) 0.2226(9) 0.8985(3) 0.045(4) Uani 1 1 d . . . . .
N7 N 0.1487(17) 0.1781(10) 0.8081(3) 0.046(4) Uani 1 1 d . . . . .
N8 N -0.1393(14) 0.2077(8) 0.9401(3) 0.038(3) Uani 1 1 d . . . . .
P1 P 0.5918(5) 0.5420(3) 0.82137(10) 0.0474(12) Uani 1 1 d . . . . .
P2 P 0.3145(5) 0.5824(3) 0.93341(9) 0.0453(12) Uani 1 1 d . . . . .
P3 P -0.1201(6) 0.0440(3) 0.81954(10) 0.0492(13) Uani 1 1 d . . . . .
P4 P 0.1532(5) 0.0842(3) 0.93288(10) 0.0469(12) Uani 1 1 d . . . . .
Sn1 Sn 0.40284(11) 0.63739(8) 0.84209(2) 0.0398(3) Uani 1 1 d . . . . .
Sn2 Sn 0.52457(11) 0.65074(8) 0.90956(2) 0.0386(3) Uani 1 1 d . . . . .
Sn3 Sn 0.06493(11) 0.13924(8) 0.84140(2) 0.0399(3) Uani 1 1 d . . . . .
Sn4 Sn -0.05824(11) 0.15018(8) 0.90928(2) 0.0389(3) Uani 1 1 d . . . . .
Si1 Si 0.3927(7) 0.7366(4) 0.78632(11) 0.0600(17) Uani 1 1 d . . . . .
Si2 Si 0.1710(5) 0.6418(4) 0.80497(9) 0.0467(12) Uani 1 1 d . . . . .
Si3 Si 0.7570(5) 0.6682(3) 0.94659(10) 0.0449(13) Uani 1 1 d . . . . .
Si4 Si 0.5487(7) 0.7838(4) 0.95885(11) 0.0535(15) Uani 1 1 d . . . . .
Si5 Si 0.2996(6) 0.1401(4) 0.80456(10) 0.0504(13) Uani 1 1 d . . . . .
Si6 Si 0.0930(6) 0.2466(4) 0.78676(10) 0.0530(15) Uani 1 1 d . . . . .
Si8 Si -0.2903(5) 0.1694(3) 0.94644(10) 0.0433(12) Uani 1 1 d . . . . .
Si9 Si -0.0826(6) 0.2834(4) 0.95861(11) 0.0506(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.47(3) . ?
C2 C3 1.53(3) . ?
C3 P1 1.83(2) . ?
C4 C6 1.54(3) . ?
C5 C6 1.51(3) . ?
C6 P1 1.84(2) . ?
C7 C8 1.50(3) . ?
C7 P1 1.84(2) . ?
C8 C9 1.34(3) . ?
C8 N1 1.38(3) . ?
C9 C10 1.42(3) . ?
C10 C11 1.35(3) . ?
C11 N1 1.43(3) . ?
C11 C12 1.53(3) . ?
C12 C14 1.52(3) . ?
C12 C15 1.54(3) . ?
C12 C13 1.59(3) . ?
C15 N2 1.36(3) . ?
C15 C16 1.39(3) . ?
C16 C17 1.40(3) . ?
C17 C18 1.37(3) . ?
C18 N2 1.37(3) . ?
C18 C19 1.50(3) . ?
C19 P2 1.84(2) . ?
C20 C21 1.47(3) . ?
C20 C22 1.55(3) . ?
C20 P2 1.83(2) . ?
C23 C24 1.47(3) . ?
C23 C25 1.49(3) . ?
C23 P2 1.83(2) . ?
C26 Si1 1.83(3) . ?
C27 Si1 1.85(3) . ?
C28 Si1 1.89(3) . ?
C29 Si2 1.88(3) . ?
C30 Si2 1.81(3) . ?
C31 Si2 1.92(2) . ?
C32 Si3 1.80(3) . ?
C33 Si3 1.81(2) . ?
C34 Si3 1.89(2) . ?
C35 Si4 1.90(2) . ?
C36 Si4 1.84(2) . ?
C37 Si4 1.88(3) . ?
C38 C40 1.56(3) . ?
C39 C40 1.51(4) . ?
C40 P3 1.84(2) . ?
C41 C43 1.50(4) . ?
C42 C43 1.54(3) . ?
C43 P3 1.84(2) . ?
C44 C45 1.49(3) . ?
C44 P3 1.80(2) . ?
C45 C46 1.38(3) . ?
C45 N5 1.39(3) . ?
C46 C47 1.40(3) . ?
C47 C48 1.36(3) . ?
C48 N5 1.41(2) . ?
C48 C49 1.52(3) . ?
C49 C52 1.47(3) . ?
C49 C51 1.51(3) . ?
C49 C50 1.54(3) . ?
C52 C53 1.37(3) . ?
C52 N6 1.47(2) . ?
C53 C54 1.34(3) . ?
C54 C55 1.37(3) . ?
C55 N6 1.41(3) . ?
C55 C56 1.55(3) . ?
C56 P4 1.80(2) . ?
C57 C59 1.51(3) . ?
C57 C58 1.55(3) . ?
C57 P4 1.84(2) . ?
C60 C61 1.52(3) . ?
C60 C62 1.53(3) . ?
C60 P4 1.84(2) . ?
C63 Si5 1.93(2) . ?
C64 Si5 1.81(2) . ?
C65 Si5 1.79(3) . ?
C66 Si6 1.92(3) . ?
C67 Si6 1.81(3) . ?
C68 Si6 1.90(2) . ?
C69 Si8 1.92(2) . ?
C70 Si8 1.89(2) . ?
C71 Si8 1.86(2) . ?
C72 Si9 1.91(2) . ?
C73 Si9 1.85(2) . ?
C74 Si9 1.86(3) . ?
N1 Sn1 2.18(2) . ?
N2 Sn2 2.220(15) . ?
N3 Si1 1.714(16) . ?
N3 Si2 1.734(18) . ?
N3 Sn1 2.150(15) . ?
N4 Si4 1.729(16) . ?
N4 Si3 1.747(15) . ?
N4 Sn2 2.146(14) . ?
N5 Sn3 2.203(16) . ?
N6 Sn4 2.163(17) . ?
N7 Si5 1.724(18) . ?
N7 Si6 1.745(17) . ?
N7 Sn3 2.132(15) . ?
N8 Si9 1.732(16) . ?
N8 Si8 1.750(16) . ?
N8 Sn4 2.129(15) . ?
P1 Sn1 2.797(5) . ?
P2 Sn2 2.816(5) . ?
P3 Sn3 2.792(6) . ?
P4 Sn4 2.805(5) . ?

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
C1 C3 C2 111(2) . . ?
C1 C3 P1 110.4(15) . . ?
C2 C3 P1 106.7(15) . . ?
C5 C6 C4 113(2) . . ?
C5 C6 P1 114.2(17) . . ?
C4 C6 P1 112.8(17) . . ?
C8 C7 P1 114.7(15) . . ?
C9 C8 N1 116(2) . . ?
C9 C8 C7 125(2) . . ?
N1 C8 C7 118.9(19) . . ?
C8 C9 C10 104(2) . . ?
C11 C10 C9 108(2) . . ?
C10 C11 N1 110.7(19) . . ?
C10 C11 C12 129(2) . . ?
N1 C11 C12 118.6(19) . . ?
C14 C12 C11 111(2) . . ?
C14 C12 C15 108.2(17) . . ?
C11 C12 C15 110.3(17) . . ?
C14 C12 C13 106.5(18) . . ?
C11 C12 C13 109.2(16) . . ?
C15 C12 C13 112(2) . . ?
N2 C15 C16 112(2) . . ?
N2 C15 C12 120.9(18) . . ?
C16 C15 C12 127(2) . . ?
C15 C16 C17 103.2(18) . . ?
C18 C17 C16 109.9(19) . . ?
N2 C18 C17 108.6(19) . . ?
N2 C18 C19 121.7(19) . . ?
C17 C18 C19 129(2) . . ?
C18 C19 P2 113.4(15) . . ?
C21 C20 C22 114(2) . . ?
C21 C20 P2 113.6(17) . . ?
C22 C20 P2 113.2(15) . . ?
C24 C23 C25 113(2) . . ?
C24 C23 P2 114.3(18) . . ?
C25 C23 P2 111.2(15) . . ?
C39 C40 C38 111(2) . . ?
C39 C40 P3 113.9(18) . . ?
C38 C40 P3 113(2) . . ?
C41 C43 C42 109(2) . . ?
C41 C43 P3 110.4(18) . . ?
C42 C43 P3 111.9(15) . . ?
C45 C44 P3 112.1(17) . . ?
C46 C45 N5 108(2) . . ?
C46 C45 C44 131(2) . . ?
N5 C45 C44 119.2(19) . . ?
C45 C46 C47 109(2) . . ?
C48 C47 C46 107(2) . . ?
C47 C48 N5 110(2) . . ?
C47 C48 C49 130(2) . . ?
N5 C48 C49 120.3(18) . . ?
C52 C49 C51 108.0(19) . . ?
C52 C49 C48 112.7(17) . . ?
C51 C49 C48 108.0(17) . . ?
C52 C49 C50 109.9(17) . . ?
C51 C49 C50 107.5(17) . . ?
C48 C49 C50 110.5(19) . . ?
C53 C52 C49 134.4(19) . . ?
C53 C52 N6 104.1(19) . . ?
C49 C52 N6 121.1(17) . . ?
C54 C53 C52 115(2) . . ?
C53 C54 C55 104(2) . . ?
C54 C55 N6 112.3(18) . . ?
C54 C55 C56 130(2) . . ?
N6 C55 C56 117.3(17) . . ?
C55 C56 P4 113.9(13) . . ?
C59 C57 C58 108(2) . . ?
C59 C57 P4 112.8(15) . . ?
C58 C57 P4 109.2(15) . . ?
C61 C60 C62 115(2) . . ?
C61 C60 P4 113.9(17) . . ?
C62 C60 P4 113.7(16) . . ?
C8 N1 C11 100.8(18) . . ?
C8 N1 Sn1 125.8(14) . . ?
C11 N1 Sn1 121.9(14) . . ?
C15 N2 C18 106.0(16) . . ?
C15 N2 Sn2 122.3(12) . . ?
C18 N2 Sn2 122.5(14) . . ?
Si1 N3 Si2 121.3(9) . . ?
Si1 N3 Sn1 128.8(9) . . ?
Si2 N3 Sn1 109.6(7) . . ?
Si4 N4 Si3 119.6(8) . . ?
Si4 N4 Sn2 130.3(8) . . ?
Si3 N4 Sn2 110.0(8) . . ?
C45 N5 C48 106.3(17) . . ?
C45 N5 Sn3 121.3(14) . . ?
C48 N5 Sn3 123.2(13) . . ?
C55 N6 C52 103.9(15) . . ?
C55 N6 Sn4 126.8(12) . . ?
C52 N6 Sn4 121.3(13) . . ?
Si5 N7 Si6 118.5(9) . . ?
Si5 N7 Sn3 111.5(8) . . ?
Si6 N7 Sn3 129.7(9) . . ?
Si9 N8 Si8 117.8(9) . . ?
Si9 N8 Sn4 131.4(9) . . ?
Si8 N8 Sn4 110.9(8) . . ?
C3 P1 C7 107.3(10) . . ?
C3 P1 C6 105.6(11) . . ?
C7 P1 C6 104.6(11) . . ?
C3 P1 Sn1 109.7(7) . . ?
C7 P1 Sn1 97.3(7) . . ?
C6 P1 Sn1 130.0(8) . . ?
C23 P2 C20 109.6(10) . . ?
C23 P2 C19 107.3(10) . . ?
C20 P2 C19 101.7(10) . . ?
C23 P2 Sn2 109.4(8) . . ?
C20 P2 Sn2 128.6(7) . . ?
C19 P2 Sn2 97.4(6) . . ?
C44 P3 C40 103.0(12) . . ?
C44 P3 C43 106.5(12) . . ?
C40 P3 C43 108.6(10) . . ?
C44 P3 Sn3 97.2(7) . . ?
C40 P3 Sn3 128.8(9) . . ?
C43 P3 Sn3 109.7(8) . . ?
C56 P4 C57 104.7(10) . . ?
C56 P4 C60 101.8(10) . . ?
C57 P4 C60 106.0(11) . . ?
C56 P4 Sn4 99.4(6) . . ?
C57 P4 Sn4 111.9(7) . . ?
C60 P4 Sn4 129.6(8) . . ?
N3 Sn1 N1 106.7(6) . . ?
N3 Sn1 P1 94.8(4) . . ?
N1 Sn1 P1 75.1(4) . . ?
N4 Sn2 N2 105.8(6) . . ?
N4 Sn2 P2 96.9(4) . . ?
N2 Sn2 P2 75.2(5) . . ?
N7 Sn3 N5 108.6(6) . . ?
N7 Sn3 P3 95.4(5) . . ?
N5 Sn3 P3 75.1(4) . . ?
N8 Sn4 N6 106.1(6) . . ?
N8 Sn4 P4 97.4(4) . . ?
N6 Sn4 P4 74.3(4) . . ?
N3 Si1 C26 115.8(11) . . ?
N3 Si1 C27 112.9(11) . . ?
C26 Si1 C27 104.0(15) . . ?
N3 Si1 C28 110.3(13) . . ?
C26 Si1 C28 104.9(13) . . ?
C27 Si1 C28 108(2) . . ?
N3 Si2 C30 113.5(10) . . ?
N3 Si2 C29 112.9(10) . . ?
C30 Si2 C29 106.6(12) . . ?
N3 Si2 C31 110.8(9) . . ?
C30 Si2 C31 107.3(12) . . ?
C29 Si2 C31 105.3(11) . . ?
N4 Si3 C32 114.0(11) . . ?
N4 Si3 C33 113.9(9) . . ?
C32 Si3 C33 105.2(11) . . ?
N4 Si3 C34 112.9(9) . . ?
C32 Si3 C34 106.9(12) . . ?
C33 Si3 C34 102.9(10) . . ?
N4 Si4 C36 113.2(9) . . ?
N4 Si4 C37 113.2(11) . . ?
C36 Si4 C37 108.2(12) . . ?
N4 Si4 C35 113.6(10) . . ?
C36 Si4 C35 105.0(13) . . ?
C37 Si4 C35 102.9(11) . . ?
N7 Si5 C65 113.3(11) . . ?
N7 Si5 C64 111.4(9) . . ?
C65 Si5 C64 106.7(13) . . ?
N7 Si5 C63 115.2(12) . . ?
C65 Si5 C63 108.0(12) . . ?
C64 Si5 C63 101.4(14) . . ?
N7 Si6 C67 111.7(9) . . ?
N7 Si6 C68 113.9(13) . . ?
C67 Si6 C68 107.2(12) . . ?
N7 Si6 C66 110.9(10) . . ?
C67 Si6 C66 109.9(12) . . ?
C68 Si6 C66 102.7(14) . . ?
N8 Si8 C71 112.9(9) . . ?
N8 Si8 C70 112.3(10) . . ?
C71 Si8 C70 111.3(12) . . ?
N8 Si8 C69 112.6(8) . . ?
C71 Si8 C69 103.1(11) . . ?
C70 Si8 C69 104.0(11) . . ?
N8 Si9 C73 111.7(8) . . ?
N8 Si9 C74 112.1(11) . . ?
C73 Si9 C74 106.4(15) . . ?
N8 Si9 C72 113.9(10) . . ?
C73 Si9 C72 105.6(10) . . ?
C74 Si9 C72 106.6(17) . . ?

_refine_diff_density_max         5.930
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.178

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_PLAT097_5-21cmc005          
;
PROBLEM:Type_2 Test maximum residual density (Reported)  
RESPONSE: Wrongly assigned atom types or other model errors are not probable
(the solution found is logical from a chemical point of view). Therefore
the high residual electron density found might be caused by unresolved twinning.
;
_vrf_PLAT342_5-21cmc005          
;
PROBLEM:Type_3 Check Bond Precision for C-C in Structures (Z(max) > 39)  
RESPONSE: Low bond precision is caused by low quality data.
;
_vrf_PLAT971_5-21cmc005          
;
PROBLEM:Check Calcd Resid. Dens.  0.92A   From Sn1             5.44 eA-3 
Check Calcd Resid. Dens.  0.95A   From Sn2             4.62 eA-3  
Check Calcd Resid. Dens.  0.97A   From Sn3             4.53 eA-3
Check Calcd Resid. Dens.  1.07A   From Sn4             3.50 eA-3
Check Calcd Resid. Dens.  0.93A   From Sn4             2.69 eA-3
Check Calcd Resid. Dens.  0.98A   From Sn3             2.63 eA-3
RESPONSE: Wrongly assigned atom types or other model errors are not probable
(the solution found is logical from a chemical point of view). Therefore
the high residual electron density found might be caused by unresolved twinning.
;
_vrf_PLAT973_5-21cmc005          
;
PROBLEM: Check Calcd Positive Resid. Density on       Sn3       2.14 eA-3
Check Calcd Positive Resid. Density on       Sn4       1.75 eA-3  
RESPONSE: Wrongly assigned atom types or other model errors are not probable
(the solution found is logical from a chemical point of view). Therefore
the high residual electron density found might be caused by unresolved twinning.
The 'DAMP 0 0' instruction was not used.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_6-21013-rti15
_database_code_depnum_ccdc_archive 'CCDC 2097504'
loop_
_audit_author_name
_audit_author_address
'Javier A. Cabeza'
;Universidad de Oviedo
Spain
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H46 Cl2 N2 P2 Pd Sn'
_chemical_formula_sum            'C26 H46 Cl2 N2 P2 Pd Sn'
_chemical_formula_weight         744.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2189(7)
_cell_length_b                   11.5079(6)
_cell_length_c                   12.9008(5)
_cell_angle_alpha                73.449(4)
_cell_angle_beta                 75.271(4)
_cell_angle_gamma                82.184(4)
_cell_volume                     1540.46(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7477
_cell_measurement_theta_min      4.0010
_cell_measurement_theta_max      69.1780

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    13.860
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12021
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.670
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.879
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.879
_reflns_number_total             4907
_reflns_number_gt                4332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2018)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+0.7601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4907
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1575(6) 0.4582(5) -0.0342(5) 0.0554(14) Uani 1 1 d . . . . .
H1A H 0.1392 0.4736 0.0394 0.083 Uiso 1 1 calc R U . . .
H1B H 0.0914 0.4140 -0.0392 0.083 Uiso 1 1 calc R U . . .
H1C H 0.1632 0.5358 -0.0913 0.083 Uiso 1 1 calc R U . . .
C2 C 0.3811(5) 0.4535(4) -0.0437(4) 0.0372(10) Uani 1 1 d . . . . .
H2A H 0.3866 0.5305 -0.1016 0.056 Uiso 1 1 calc R U . . .
H2B H 0.4604 0.4057 -0.0536 0.056 Uiso 1 1 calc R U . . .
H2C H 0.3610 0.4702 0.0294 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3078(5) 0.3614(5) -0.1685(4) 0.0433(12) Uani 1 1 d . . . . .
H3A H 0.3092 0.4399 -0.2241 0.065 Uiso 1 1 calc R U . . .
H3B H 0.2436 0.3145 -0.1730 0.065 Uiso 1 1 calc R U . . .
H3C H 0.3884 0.3164 -0.1826 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2801(4) 0.3824(4) -0.0519(3) 0.0316(9) Uani 1 1 d . . . . .
C5 C 0.0290(5) 0.1998(6) 0.0791(7) 0.0711(19) Uani 1 1 d . . . . .
H5A H 0.0256 0.2535 0.0057 0.107 Uiso 1 1 calc R U . . .
H5B H 0.0140 0.2483 0.1331 0.107 Uiso 1 1 calc R U . . .
H5C H -0.0343 0.1410 0.1016 0.107 Uiso 1 1 calc R U . . .
C6 C 0.1824(5) 0.0676(5) -0.0185(4) 0.0474(12) Uani 1 1 d . . . . .
H6A H 0.1130 0.0192 -0.0088 0.071 Uiso 1 1 calc R U . . .
H6B H 0.2580 0.0141 -0.0156 0.071 Uiso 1 1 calc R U . . .
H6C H 0.1932 0.1281 -0.0906 0.071 Uiso 1 1 calc R U . . .
C7 C 0.1558(6) 0.0354(5) 0.1841(5) 0.0521(13) Uani 1 1 d . . . . .
H7A H 0.1271 0.0732 0.2460 0.078 Uiso 1 1 calc R U . . .
H7B H 0.2397 -0.0018 0.1841 0.078 Uiso 1 1 calc R U . . .
H7C H 0.1004 -0.0271 0.1922 0.078 Uiso 1 1 calc R U . . .
C8 C 0.1560(4) 0.1324(4) 0.0744(4) 0.0361(10) Uani 1 1 d . . . . .
C9 C 0.4191(4) 0.1439(4) -0.0011(3) 0.0269(8) Uani 1 1 d . . . . .
H9A H 0.4217 0.0627 0.0518 0.032 Uiso 1 1 calc R U . . .
H9B H 0.4046 0.1319 -0.0698 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5445(4) 0.1915(3) -0.0291(3) 0.0260(8) Uani 1 1 d . . . . .
C11 C 0.6253(4) 0.2269(4) -0.1297(3) 0.0317(9) Uani 1 1 d . . . . .
H11 H 0.6127 0.2253 -0.1993 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7301(4) 0.2660(4) -0.1119(4) 0.0342(10) Uani 1 1 d . . . . .
H12 H 0.8006 0.2962 -0.1672 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7118(4) 0.2525(4) -0.0009(4) 0.0324(9) Uani 1 1 d . . . . .
H13 H 0.7676 0.2723 0.0347 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7220(4) 0.2403(4) 0.2789(4) 0.0353(10) Uani 1 1 d . . . . .
H14 H 0.7786 0.2493 0.2089 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7446(5) 0.2625(5) 0.3701(4) 0.0401(11) Uani 1 1 d . . . . .
H15 H 0.8189 0.2894 0.3751 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6373(5) 0.2381(4) 0.4555(4) 0.0382(10) Uani 1 1 d . . . . .
H16 H 0.6264 0.2451 0.5290 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5518(4) 0.2029(4) 0.4143(3) 0.0317(9) Uani 1 1 d . . . . .
C18 C 0.4238(4) 0.1656(4) 0.4695(3) 0.0307(9) Uani 1 1 d . . . . .
H18A H 0.4109 0.1615 0.5493 0.037 Uiso 1 1 calc R U . . .
H18B H 0.4205 0.0818 0.4645 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1586(4) 0.1729(4) 0.5279(4) 0.0344(10) Uani 1 1 d . . . . .
C20 C 0.1819(9) 0.1338(11) 0.6445(5) 0.115(4) Uani 1 1 d . . . . .
H20A H 0.1841 0.2059 0.6699 0.172 Uiso 1 1 calc R U . . .
H20B H 0.2611 0.0858 0.6438 0.172 Uiso 1 1 calc R U . . .
H20C H 0.1154 0.0844 0.6950 0.172 Uiso 1 1 calc R U . . .
C21 C 0.1533(9) 0.0580(7) 0.4949(8) 0.104(3) Uani 1 1 d . . . . .
H21A H 0.1071 -0.0008 0.5583 0.155 Uiso 1 1 calc R U . . .
H21B H 0.2374 0.0233 0.4720 0.155 Uiso 1 1 calc R U . . .
H21C H 0.1120 0.0771 0.4330 0.155 Uiso 1 1 calc R U . . .
C22 C 0.0373(7) 0.2421(8) 0.5323(9) 0.118(4) Uani 1 1 d . . . . .
H22A H -0.0281 0.1882 0.5769 0.176 Uiso 1 1 calc R U . . .
H22B H 0.0242 0.2753 0.4568 0.176 Uiso 1 1 calc R U . . .
H22C H 0.0353 0.3089 0.5660 0.176 Uiso 1 1 calc R U . . .
C23 C 0.3019(4) 0.4142(4) 0.4341(3) 0.0319(9) Uani 1 1 d . . . . .
C24 C 0.3374(6) 0.4101(5) 0.5421(4) 0.0474(13) Uani 1 1 d . . . . .
H24A H 0.3422 0.4932 0.5460 0.071 Uiso 1 1 calc R U . . .
H24B H 0.4179 0.3651 0.5440 0.071 Uiso 1 1 calc R U . . .
H24C H 0.2748 0.3695 0.6056 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4043(5) 0.4721(4) 0.3353(4) 0.0434(11) Uani 1 1 d . . . . .
H25A H 0.3817 0.4765 0.2656 0.065 Uiso 1 1 calc R U . . .
H25B H 0.4822 0.4225 0.3386 0.065 Uiso 1 1 calc R U . . .
H25C H 0.4143 0.5542 0.3386 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1830(6) 0.4957(5) 0.4264(6) 0.0596(15) Uani 1 1 d . . . . .
H26A H 0.1201 0.4698 0.4951 0.089 Uiso 1 1 calc R U . . .
H26B H 0.1531 0.4894 0.3633 0.089 Uiso 1 1 calc R U . . .
H26C H 0.1998 0.5802 0.4159 0.089 Uiso 1 1 calc R U . . .
Cl1 Cl 0.51347(11) -0.04580(9) 0.26013(8) 0.0364(2) Uani 1 1 d . . . . .
Cl2 Cl 0.08043(14) 0.36444(19) 0.25239(12) 0.0783(6) Uani 1 1 d . . . . .
N1 N 0.5985(3) 0.2051(3) 0.0515(3) 0.0279(7) Uani 1 1 d . . . . .
N2 N 0.6040(3) 0.2026(3) 0.3041(3) 0.0291(7) Uani 1 1 d . . . . .
P1 P 0.28164(9) 0.23500(9) 0.05931(8) 0.0241(2) Uani 1 1 d . . . . .
P2 P 0.28904(10) 0.25830(9) 0.41995(8) 0.0257(2) Uani 1 1 d . . . . .
Pd1 Pd 0.27826(3) 0.26102(3) 0.23718(2) 0.02548(10) Uani 1 1 d . . . . .
Sn1 Sn 0.49305(2) 0.17064(2) 0.21226(2) 0.02575(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.528(7) . ?
C2 C4 1.525(7) . ?
C3 C4 1.538(6) . ?
C4 P1 1.886(4) . ?
C5 C8 1.522(8) . ?
C6 C8 1.533(7) . ?
C7 C8 1.532(7) . ?
C8 P1 1.898(5) . ?
C9 C10 1.499(6) . ?
C9 P1 1.870(4) . ?
C10 C11 1.368(6) . ?
C10 N1 1.383(5) . ?
C11 C12 1.406(7) . ?
C12 C13 1.360(7) . ?
C13 N1 1.382(6) . ?
C14 C15 1.362(7) . ?
C14 N2 1.379(6) . ?
C15 C16 1.408(7) . ?
C16 C17 1.362(7) . ?
C17 N2 1.394(6) . ?
C17 C18 1.493(6) . ?
C18 P2 1.870(4) . ?
C19 C22 1.477(9) . ?
C19 C21 1.513(9) . ?
C19 C20 1.522(8) . ?
C19 P2 1.903(5) . ?
C23 C24 1.531(6) . ?
C23 C26 1.531(7) . ?
C23 C25 1.539(7) . ?
C23 P2 1.882(4) . ?
Cl1 Sn1 2.3829(10) . ?
Cl2 Pd1 2.3609(13) . ?
N1 Sn1 2.066(3) . ?
N2 Sn1 2.052(3) . ?
P1 Pd1 2.3875(10) . ?
P2 Pd1 2.3827(10) . ?
Pd1 Sn1 2.4712(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C4 C1 108.3(4) . . ?
C2 C4 C3 109.7(4) . . ?
C1 C4 C3 108.5(4) . . ?
C2 C4 P1 105.7(3) . . ?
C1 C4 P1 112.7(3) . . ?
C3 C4 P1 111.8(3) . . ?
C5 C8 C7 109.5(5) . . ?
C5 C8 C6 108.4(5) . . ?
C7 C8 C6 107.9(4) . . ?
C5 C8 P1 112.7(3) . . ?
C7 C8 P1 105.3(3) . . ?
C6 C8 P1 112.9(3) . . ?
C10 C9 P1 118.9(3) . . ?
C11 C10 N1 107.9(4) . . ?
C11 C10 C9 130.1(4) . . ?
N1 C10 C9 122.1(3) . . ?
C10 C11 C12 108.1(4) . . ?
C13 C12 C11 107.3(4) . . ?
C12 C13 N1 108.8(4) . . ?
C15 C14 N2 109.4(4) . . ?
C14 C15 C16 107.1(4) . . ?
C17 C16 C15 108.1(4) . . ?
C16 C17 N2 108.3(4) . . ?
C16 C17 C18 130.2(4) . . ?
N2 C17 C18 121.5(4) . . ?
C17 C18 P2 119.9(3) . . ?
C22 C19 C21 109.1(7) . . ?
C22 C19 C20 108.1(7) . . ?
C21 C19 C20 106.8(7) . . ?
C22 C19 P2 113.2(4) . . ?
C21 C19 P2 106.1(4) . . ?
C20 C19 P2 113.3(4) . . ?
C24 C23 C26 109.0(4) . . ?
C24 C23 C25 108.9(4) . . ?
C26 C23 C25 107.6(4) . . ?
C24 C23 P2 112.5(3) . . ?
C26 C23 P2 112.4(3) . . ?
C25 C23 P2 106.3(3) . . ?
C13 N1 C10 107.9(3) . . ?
C13 N1 Sn1 134.7(3) . . ?
C10 N1 Sn1 117.1(3) . . ?
C14 N2 C17 107.1(3) . . ?
C14 N2 Sn1 134.1(3) . . ?
C17 N2 Sn1 118.2(3) . . ?
C9 P1 C4 103.71(19) . . ?
C9 P1 C8 99.3(2) . . ?
C4 P1 C8 114.6(2) . . ?
C9 P1 Pd1 115.71(13) . . ?
C4 P1 Pd1 113.61(14) . . ?
C8 P1 Pd1 109.11(15) . . ?
C18 P2 C23 104.2(2) . . ?
C18 P2 C19 99.18(19) . . ?
C23 P2 C19 113.9(2) . . ?
C18 P2 Pd1 115.29(14) . . ?
C23 P2 Pd1 112.50(13) . . ?
C19 P2 Pd1 110.94(14) . . ?
Cl2 Pd1 P2 93.47(4) . . ?
Cl2 Pd1 P1 92.97(4) . . ?
P2 Pd1 P1 171.76(4) . . ?
Cl2 Pd1 Sn1 174.84(6) . . ?
P2 Pd1 Sn1 87.30(3) . . ?
P1 Pd1 Sn1 86.74(3) . . ?
N2 Sn1 N1 104.97(14) . . ?
N2 Sn1 Cl1 99.67(10) . . ?
N1 Sn1 Cl1 99.11(10) . . ?
N2 Sn1 Pd1 118.50(10) . . ?
N1 Sn1 Pd1 116.51(9) . . ?
Cl1 Sn1 Pd1 115.12(3) . . ?

_refine_diff_density_max         1.211
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.101

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_PLAT242_6-21013-rti15       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C19 Check  
RESPONSE:   No wrong atom type was assigned. False alarms are normal for
terminal groups such as the t-butyl moiety, which is the case.
;

# end Validation Reply Form

####################################################################### 
# 
# 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_4-21012-rgs41
_database_code_depnum_ccdc_archive 'CCDC 2097502'
loop_
_audit_author_name
_audit_author_address
'Javier A. Cabeza'
;Universidad de Oviedo
Spain
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H42 N2 P2 Sn'
_chemical_formula_sum            'C25 H42 N2 P2 Sn'
_chemical_formula_weight         551.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.58170(10)
_cell_length_b                   18.74760(10)
_cell_length_c                   16.60050(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.9590(10)
_cell_angle_gamma                90
_cell_volume                     2602.77(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10182
_cell_measurement_theta_min      3.6030
_cell_measurement_theta_max      69.3550

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    9.064
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14699
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.609
_diffrn_reflns_theta_max         69.502
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4837
_reflns_number_gt                4486
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2018)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4837
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8463(3) 0.92270(13) 0.78934(15) 0.0295(5) Uani 1 1 d . . . . .
H1A H 0.9553 0.9242 0.8237 0.044 Uiso 1 1 calc R U . . .
H1B H 0.7739 0.9025 0.8214 0.044 Uiso 1 1 calc R U . . .
H1C H 0.8118 0.9712 0.7717 0.044 Uiso 1 1 calc R U . . .
C2 C 0.9567(3) 0.90514(14) 0.66219(17) 0.0313(6) Uani 1 1 d . . . . .
H2A H 0.9223 0.9531 0.6422 0.047 Uiso 1 1 calc R U . . .
H2B H 0.9552 0.8736 0.6150 0.047 Uiso 1 1 calc R U . . .
H2C H 1.0654 0.9074 0.6967 0.047 Uiso 1 1 calc R U . . .
C3 C 0.8433(3) 0.87618(12) 0.71316(14) 0.0218(5) Uani 1 1 d . . . . .
H3 H 0.8830 0.8278 0.7334 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5972(3) 0.76845(13) 0.77029(15) 0.0282(5) Uani 1 1 d . . . . .
H4A H 0.5267 0.7507 0.8048 0.042 Uiso 1 1 calc R U . . .
H4B H 0.6964 0.7865 0.8058 0.042 Uiso 1 1 calc R U . . .
H4C H 0.6222 0.7296 0.7358 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3533(3) 0.80256(14) 0.66303(18) 0.0328(6) Uani 1 1 d . . . . .
H5A H 0.3720 0.7637 0.6268 0.049 Uiso 1 1 calc R U . . .
H5B H 0.2990 0.8420 0.6293 0.049 Uiso 1 1 calc R U . . .
H5C H 0.2863 0.7853 0.6996 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5137(3) 0.82863(11) 0.71513(15) 0.0239(5) Uani 1 1 d . . . . .
H6 H 0.4917 0.8681 0.7516 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5640(3) 0.95571(11) 0.62000(13) 0.0190(4) Uani 1 1 d . . . . .
H7A H 0.5472 0.9814 0.6694 0.023 Uiso 1 1 calc R U . . .
H7B H 0.6410 0.9831 0.5957 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4091(3) 0.94700(11) 0.55824(13) 0.0178(4) Uani 1 1 d . . . . .
C9 C 0.2583(3) 0.97219(12) 0.55663(14) 0.0218(5) Uani 1 1 d . . . . .
H9 H 0.2301 1.0071 0.5924 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1525(3) 0.93615(12) 0.49134(14) 0.0218(5) Uani 1 1 d . . . . .
H10 H 0.0401 0.9427 0.4750 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2425(3) 0.89010(11) 0.45605(13) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.1942(3) 0.83865(11) 0.38498(14) 0.0194(5) Uani 1 1 d . . . . .
C13 C 0.2556(3) 0.86639(12) 0.30966(14) 0.0245(5) Uani 1 1 d . . . . .
H13A H 0.2091 0.9134 0.2933 0.037 Uiso 1 1 calc R U . . .
H13B H 0.2242 0.8330 0.2634 0.037 Uiso 1 1 calc R U . . .
H13C H 0.3724 0.8703 0.3247 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0114(3) 0.83495(13) 0.35938(17) 0.0295(6) Uani 1 1 d . . . . .
H14A H -0.0305 0.8150 0.4049 0.044 Uiso 1 1 calc R U . . .
H14B H -0.0204 0.8045 0.3105 0.044 Uiso 1 1 calc R U . . .
H14C H -0.0319 0.8830 0.3464 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2615(3) 0.76404(12) 0.40582(14) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.1916(3) 0.70006(13) 0.37934(17) 0.0303(5) Uani 1 1 d . . . . .
H16 H 0.0837 0.6929 0.3509 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3098(3) 0.64623(13) 0.40210(17) 0.0313(6) Uani 1 1 d . . . . .
H17 H 0.2956 0.5965 0.3919 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4471(3) 0.67911(12) 0.44117(14) 0.0218(5) Uani 1 1 d . . . . .
C19 C 0.6091(3) 0.64719(13) 0.47448(14) 0.0244(5) Uani 1 1 d . . . . .
H19A H 0.6869 0.6710 0.4475 0.029 Uiso 1 1 calc R U . . .
H19B H 0.6056 0.5962 0.4588 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6020(3) 0.56924(13) 0.62199(16) 0.0284(5) Uani 1 1 d . . . . .
H20 H 0.6174 0.5304 0.5833 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4224(3) 0.57776(17) 0.61648(19) 0.0415(7) Uani 1 1 d . . . . .
H21A H 0.3778 0.5322 0.6295 0.062 Uiso 1 1 calc R U . . .
H21B H 0.3693 0.5925 0.5604 0.062 Uiso 1 1 calc R U . . .
H21C H 0.4052 0.6141 0.6560 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6881(4) 0.54804(16) 0.70894(17) 0.0413(7) Uani 1 1 d . . . . .
H23A H 0.6777 0.5863 0.7476 0.062 Uiso 1 1 calc R U . . .
H23B H 0.8016 0.5399 0.7104 0.062 Uiso 1 1 calc R U . . .
H23C H 0.6407 0.5042 0.7249 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8992(3) 0.63259(13) 0.59944(16) 0.0283(5) Uani 1 1 d . . . . .
H24 H 0.9439 0.6235 0.6595 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9361(3) 0.56645(14) 0.55329(18) 0.0346(6) Uani 1 1 d . . . . .
H25A H 0.9023 0.5746 0.4936 0.052 Uiso 1 1 calc R U . . .
H25B H 0.8784 0.5254 0.5687 0.052 Uiso 1 1 calc R U . . .
H25C H 1.0513 0.5570 0.5680 0.052 Uiso 1 1 calc R U . . .
C26 C 0.9861(4) 0.69795(16) 0.5764(2) 0.0479(8) Uani 1 1 d . . . . .
H26A H 1.1014 0.6887 0.5887 0.072 Uiso 1 1 calc R U . . .
H26B H 0.9643 0.7392 0.6084 0.072 Uiso 1 1 calc R U . . .
H26C H 0.9484 0.7079 0.5173 0.072 Uiso 1 1 calc R U . . .
N1 N 0.4007(2) 0.89742(9) 0.49602(11) 0.0170(4) Uani 1 1 d . . . . .
N2 N 0.4197(2) 0.75153(9) 0.44577(11) 0.0179(4) Uani 1 1 d . . . . .
P1 P 0.64047(6) 0.86474(3) 0.64813(3) 0.01657(12) Uani 1 1 d . . . . .
P2 P 0.68372(7) 0.65386(3) 0.58827(4) 0.02143(12) Uani 1 1 d . . . . .
Sn1 Sn 0.59999(2) 0.83236(2) 0.48392(2) 0.01771(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.532(3) . ?
C2 C3 1.525(3) . ?
C3 P1 1.844(2) . ?
C4 C6 1.527(3) . ?
C5 C6 1.532(4) . ?
C6 P1 1.850(2) . ?
C7 C8 1.495(3) . ?
C7 P1 1.849(2) . ?
C8 C9 1.372(3) . ?
C8 N1 1.379(3) . ?
C9 C10 1.419(3) . ?
C10 C11 1.374(3) . ?
C11 N1 1.378(3) . ?
C11 C12 1.508(3) . ?
C12 C15 1.523(3) . ?
C12 C14 1.533(3) . ?
C12 C13 1.552(3) . ?
C15 C16 1.369(3) . ?
C15 N2 1.391(3) . ?
C16 C17 1.421(4) . ?
C17 C18 1.359(4) . ?
C18 N2 1.383(3) . ?
C18 C19 1.501(3) . ?
C19 P2 1.858(2) . ?
C20 C23 1.520(4) . ?
C20 C21 1.531(4) . ?
C20 P2 1.870(2) . ?
C24 C26 1.527(4) . ?
C24 C25 1.528(4) . ?
C24 P2 1.860(3) . ?
N1 Sn1 2.1464(17) . ?
N2 Sn1 2.1567(18) . ?
P1 Sn1 2.7378(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C3 C1 111.1(2) . . ?
C2 C3 P1 110.65(16) . . ?
C1 C3 P1 112.87(16) . . ?
C4 C6 C5 110.14(19) . . ?
C4 C6 P1 111.76(17) . . ?
C5 C6 P1 110.64(17) . . ?
C8 C7 P1 106.44(14) . . ?
C9 C8 N1 109.06(19) . . ?
C9 C8 C7 131.7(2) . . ?
N1 C8 C7 118.45(18) . . ?
C8 C9 C10 106.86(19) . . ?
C11 C10 C9 107.5(2) . . ?
C10 C11 N1 108.6(2) . . ?
C10 C11 C12 130.8(2) . . ?
N1 C11 C12 120.58(19) . . ?
C11 C12 C15 112.70(18) . . ?
C11 C12 C14 109.29(19) . . ?
C15 C12 C14 109.52(18) . . ?
C11 C12 C13 109.42(17) . . ?
C15 C12 C13 108.11(18) . . ?
C14 C12 C13 107.7(2) . . ?
C16 C15 N2 108.4(2) . . ?
C16 C15 C12 128.0(2) . . ?
N2 C15 C12 122.90(19) . . ?
C15 C16 C17 107.6(2) . . ?
C18 C17 C16 107.2(2) . . ?
C17 C18 N2 109.4(2) . . ?
C17 C18 C19 128.9(2) . . ?
N2 C18 C19 121.7(2) . . ?
C18 C19 P2 115.29(17) . . ?
C23 C20 C21 110.7(2) . . ?
C23 C20 P2 111.77(19) . . ?
C21 C20 P2 109.48(18) . . ?
C26 C24 C25 111.0(2) . . ?
C26 C24 P2 109.48(18) . . ?
C25 C24 P2 115.94(18) . . ?
C11 N1 C8 107.96(17) . . ?
C11 N1 Sn1 128.17(14) . . ?
C8 N1 Sn1 122.96(14) . . ?
C18 N2 C15 107.41(18) . . ?
C18 N2 Sn1 125.90(15) . . ?
C15 N2 Sn1 125.50(14) . . ?
C3 P1 C7 105.99(10) . . ?
C3 P1 C6 107.21(11) . . ?
C7 P1 C6 105.44(10) . . ?
C3 P1 Sn1 120.08(7) . . ?
C7 P1 Sn1 89.68(7) . . ?
C6 P1 Sn1 123.85(8) . . ?
C19 P2 C24 101.25(11) . . ?
C19 P2 C20 100.39(12) . . ?
C24 P2 C20 102.68(11) . . ?
N1 Sn1 N2 83.83(7) . . ?
N1 Sn1 P1 72.94(5) . . ?
N2 Sn1 P1 111.76(5) . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.101

_shelxl_version_number           2014-3

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

data_7-21014-rgs34
_database_code_depnum_ccdc_archive 'CCDC 2097505'
loop_
_audit_author_name
_audit_author_address
'Javier A. Cabeza'
;Universidad de Oviedo
Spain
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H42 Cl2 N2 P2 Pd Sn, 0.5(C6 D6)'
_chemical_formula_sum            'C28 H42 Cl2 D3 N2 P2 Pd Sn'
_chemical_formula_weight         770.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7876(4)
_cell_length_b                   12.4560(5)
_cell_length_c                   13.6800(3)
_cell_angle_alpha                101.654(3)
_cell_angle_beta                 108.540(3)
_cell_angle_gamma                103.841(3)
_cell_volume                     1613.14(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10423
_cell_measurement_theta_min      3.5620
_cell_measurement_theta_max      69.4890

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             774
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    13.258
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_T_max  0.402
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15094
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.575
_diffrn_reflns_theta_max         69.628
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5965
_reflns_number_gt                5558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2018)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+0.4877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5965
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2842(4) 0.2593(4) 0.6107(3) 0.0472(9) Uani 1 1 d . . . . .
H1A H 0.3607 0.2372 0.6529 0.071 Uiso 1 1 calc R U . . .
H1B H 0.1961 0.2001 0.5943 0.071 Uiso 1 1 calc R U . . .
H1C H 0.2865 0.3341 0.6525 0.071 Uiso 1 1 calc R U . . .
C2 C 0.4275(4) 0.3695(3) 0.5245(3) 0.0419(8) Uani 1 1 d . . . . .
H2A H 0.4145 0.4435 0.5510 0.063 Uiso 1 1 calc R U . . .
H2B H 0.4422 0.3657 0.4570 0.063 Uiso 1 1 calc R U . . .
H2C H 0.5083 0.3632 0.5788 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2990(3) 0.2697(3) 0.5041(3) 0.0343(7) Uani 1 1 d . . . . .
H3 H 0.3112 0.1964 0.4692 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0281(4) 0.0434(3) 0.3642(3) 0.0452(8) Uani 1 1 d . . . . .
H4A H -0.0561 -0.0215 0.3453 0.068 Uiso 1 1 calc R U . . .
H4B H 0.0992 0.0452 0.4309 0.068 Uiso 1 1 calc R U . . .
H4C H 0.0618 0.0338 0.3055 0.068 Uiso 1 1 calc R U . . .
C5 C -0.1293(4) 0.1507(3) 0.2844(3) 0.0437(8) Uani 1 1 d . . . . .
H5A H -0.1093 0.1358 0.2188 0.066 Uiso 1 1 calc R U . . .
H5B H -0.1485 0.2242 0.2967 0.066 Uiso 1 1 calc R U . . .
H5C H -0.2102 0.0875 0.2755 0.066 Uiso 1 1 calc R U . . .
C6 C -0.0042(3) 0.1576(3) 0.3815(3) 0.0360(7) Uani 1 1 d . . . . .
H6 H -0.0291 0.1691 0.4464 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1016(3) 0.4013(3) 0.4846(2) 0.0319(6) Uani 1 1 d . . . . .
H7A H 0.0013 0.3873 0.4485 0.038 Uiso 1 1 calc R U . . .
H7B H 0.1177 0.3924 0.5575 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1764(3) 0.5249(3) 0.4989(2) 0.0297(6) Uani 1 1 d . . . . .
C9 C 0.2695(3) 0.6131(3) 0.5884(2) 0.0352(7) Uani 1 1 d . . . . .
H9 H 0.3054 0.6081 0.6597 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3027(3) 0.7133(3) 0.5555(3) 0.0362(7) Uani 1 1 d . . . . .
H10 H 0.3653 0.7877 0.6010 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2288(3) 0.6843(3) 0.4468(2) 0.0324(6) Uani 1 1 d . . . . .
C12 C 0.2210(4) 0.7570(3) 0.3692(3) 0.0359(7) Uani 1 1 d . . . . .
C13 C 0.0752(4) 0.7685(3) 0.3292(3) 0.0401(7) Uani 1 1 d . . . . .
H13A H 0.0064 0.6917 0.2875 0.060 Uiso 1 1 calc R U . . .
H13B H 0.0715 0.8196 0.2832 0.060 Uiso 1 1 calc R U . . .
H13C H 0.0551 0.8014 0.3915 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3267(5) 0.8776(3) 0.4286(3) 0.0498(9) Uani 1 1 d . . . . .
H14A H 0.3091 0.9129 0.4915 0.075 Uiso 1 1 calc R U . . .
H14B H 0.3189 0.9257 0.3799 0.075 Uiso 1 1 calc R U . . .
H14C H 0.4200 0.8718 0.4527 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2476(3) 0.7023(3) 0.2712(2) 0.0313(6) Uani 1 1 d . . . . .
C16 C 0.3359(3) 0.7467(3) 0.2260(3) 0.0374(7) Uani 1 1 d . . . . .
H16 H 0.4012 0.8227 0.2529 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3134(3) 0.6596(3) 0.1317(3) 0.0374(7) Uani 1 1 d . . . . .
H17 H 0.3605 0.6668 0.0841 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2114(3) 0.5632(3) 0.1216(2) 0.0306(6) Uani 1 1 d . . . . .
C19 C 0.1472(3) 0.4458(3) 0.0408(2) 0.0318(6) Uani 1 1 d . . . . .
H19A H 0.1739 0.4500 -0.0216 0.038 Uiso 1 1 calc R U . . .
H19B H 0.0456 0.4274 0.0143 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3629(3) 0.3340(3) 0.0869(3) 0.0380(7) Uani 1 1 d . . . . .
H20 H 0.3799 0.2606 0.0964 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4717(4) 0.4330(4) 0.1844(3) 0.0509(9) Uani 1 1 d . . . . .
H21A H 0.5639 0.4377 0.1849 0.076 Uiso 1 1 calc R U . . .
H21B H 0.4660 0.4189 0.2509 0.076 Uiso 1 1 calc R U . . .
H21C H 0.4552 0.5063 0.1798 0.076 Uiso 1 1 calc R U . . .
C22 C 0.3780(5) 0.3457(4) -0.0184(4) 0.0565(10) Uani 1 1 d . . . . .
H22A H 0.3684 0.4196 -0.0278 0.085 Uiso 1 1 calc R U . . .
H22B H 0.3060 0.2816 -0.0796 0.085 Uiso 1 1 calc R U . . .
H22C H 0.4693 0.3433 -0.0153 0.085 Uiso 1 1 calc R U . . .
C23 C 0.0681(4) 0.2007(3) -0.0357(3) 0.0388(7) Uani 1 1 d . . . . .
H23 H 0.0660 0.2261 -0.1008 0.047 Uiso 1 1 calc R U . . .
C24 C -0.0777(4) 0.1736(3) -0.0356(3) 0.0506(9) Uani 1 1 d . . . . .
H24A H -0.1419 0.1093 -0.1002 0.076 Uiso 1 1 calc R U . . .
H24B H -0.1067 0.2424 -0.0359 0.076 Uiso 1 1 calc R U . . .
H24C H -0.0780 0.1518 0.0293 0.076 Uiso 1 1 calc R U . . .
C25 C 0.1132(4) 0.0928(3) -0.0450(3) 0.0457(8) Uani 1 1 d . . . . .
H25A H 0.1287 0.0722 0.0223 0.069 Uiso 1 1 calc R U . . .
H25B H 0.1991 0.1090 -0.0580 0.069 Uiso 1 1 calc R U . . .
H25C H 0.0407 0.0282 -0.1054 0.069 Uiso 1 1 calc R U . . .
C26 C -0.4667(5) 0.0946(5) 0.0842(5) 0.0744(17) Uani 1 1 d . . . . .
C27 C -0.4078(6) 0.1001(5) 0.0097(6) 0.0787(17) Uani 1 1 d . . . . .
C28 C -0.4414(6) 0.0056(6) -0.0739(5) 0.0731(15) Uani 1 1 d . . . . .
Cl1 Cl -0.15914(7) 0.43592(7) 0.18415(6) 0.03792(17) Uani 1 1 d . . . . .
Cl2 Cl 0.28114(9) 0.15393(7) 0.24585(6) 0.04060(19) Uani 1 1 d . . . . .
N1 N 0.1476(3) 0.5684(2) 0.4119(2) 0.0293(5) Uani 1 1 d . . . . .
N2 N 0.1681(3) 0.5894(2) 0.2060(2) 0.0296(5) Uani 1 1 d . . . . .
P1 P 0.14504(8) 0.28427(6) 0.40733(6) 0.02780(16) Uani 1 1 d . . . . .
P2 P 0.18903(8) 0.32217(6) 0.08447(6) 0.02721(16) Uani 1 1 d . . . . .
Pd1 Pd 0.17075(2) 0.29626(2) 0.24541(2) 0.02674(8) Uani 1 1 d . . . . .
Sn1 Sn 0.07914(2) 0.45922(2) 0.25782(2) 0.02543(8) Uani 1 1 d . . . . .
D26 D -0.452(4) 0.145(4) 0.130(3) 0.031 Uiso 1 1 d . U . . .
D27 D -0.358(4) 0.157(4) 0.014(3) 0.031 Uiso 1 1 d . U . . .
D28 D -0.398(4) 0.016(3) -0.119(3) 0.031 Uiso 1 1 d . 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
C1 C3 1.544(5) . ?
C2 C3 1.528(5) . ?
C3 P1 1.840(3) . ?
C4 C6 1.534(5) . ?
C5 C6 1.533(5) . ?
C6 P1 1.845(3) . ?
C7 C8 1.498(5) . ?
C7 P1 1.865(3) . ?
C8 C9 1.364(5) . ?
C8 N1 1.384(4) . ?
C9 C10 1.416(5) . ?
C10 C11 1.367(4) . ?
C11 N1 1.389(4) . ?
C11 C12 1.524(4) . ?
C12 C14 1.521(5) . ?
C12 C15 1.521(4) . ?
C12 C13 1.545(5) . ?
C15 C16 1.362(5) . ?
C15 N2 1.393(4) . ?
C16 C17 1.417(5) . ?
C17 C18 1.369(5) . ?
C18 N2 1.386(4) . ?
C18 C19 1.488(4) . ?
C19 P2 1.861(3) . ?
C20 C21 1.524(5) . ?
C20 C22 1.532(5) . ?
C20 P2 1.834(3) . ?
C23 C24 1.528(5) . ?
C23 C25 1.530(5) . ?
C23 P2 1.839(3) . ?
C26 C28 1.345(9) 2_455 ?
C26 C27 1.366(9) . ?
C27 C28 1.346(9) . ?
C28 C26 1.345(9) 2_455 ?
Cl1 Sn1 2.3632(7) . ?
Cl2 Pd1 2.3604(7) . ?
N1 Sn1 2.051(2) . ?
N2 Sn1 2.051(3) . ?
P1 Pd1 2.3475(7) . ?
P2 Pd1 2.3500(7) . ?
Pd1 Sn1 2.4602(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C3 C1 111.7(3) . . ?
C2 C3 P1 110.0(2) . . ?
C1 C3 P1 113.2(2) . . ?
C4 C6 C5 110.6(3) . . ?
C4 C6 P1 112.7(2) . . ?
C5 C6 P1 110.2(2) . . ?
C8 C7 P1 118.6(2) . . ?
C9 C8 N1 108.3(3) . . ?
C9 C8 C7 131.6(3) . . ?
N1 C8 C7 120.0(3) . . ?
C8 C9 C10 107.5(3) . . ?
C11 C10 C9 108.0(3) . . ?
C10 C11 N1 107.6(3) . . ?
C10 C11 C12 131.1(3) . . ?
N1 C11 C12 121.2(3) . . ?
C14 C12 C11 109.3(3) . . ?
C14 C12 C15 109.5(3) . . ?
C11 C12 C15 111.9(2) . . ?
C14 C12 C13 108.6(3) . . ?
C11 C12 C13 109.1(3) . . ?
C15 C12 C13 108.3(3) . . ?
C16 C15 N2 107.9(3) . . ?
C16 C15 C12 131.4(3) . . ?
N2 C15 C12 120.6(3) . . ?
C15 C16 C17 108.0(3) . . ?
C18 C17 C16 107.6(3) . . ?
C17 C18 N2 108.0(3) . . ?
C17 C18 C19 131.9(3) . . ?
N2 C18 C19 120.1(3) . . ?
C18 C19 P2 118.1(2) . . ?
C21 C20 C22 111.3(3) . . ?
C21 C20 P2 110.5(2) . . ?
C22 C20 P2 113.2(3) . . ?
C24 C23 C25 111.4(3) . . ?
C24 C23 P2 109.8(2) . . ?
C25 C23 P2 112.6(2) . . ?
C28 C26 C27 119.8(5) 2_455 . ?
C28 C27 C26 120.2(5) . . ?
C26 C28 C27 120.0(5) 2_455 . ?
C8 N1 C11 108.5(3) . . ?
C8 N1 Sn1 119.80(19) . . ?
C11 N1 Sn1 124.9(2) . . ?
C15 N2 C18 108.4(3) . . ?
C15 N2 Sn1 125.2(2) . . ?
C18 N2 Sn1 119.99(19) . . ?
C3 P1 C6 107.59(15) . . ?
C3 P1 C7 106.14(15) . . ?
C6 P1 C7 100.13(15) . . ?
C3 P1 Pd1 111.93(10) . . ?
C6 P1 Pd1 110.75(11) . . ?
C7 P1 Pd1 119.22(10) . . ?
C20 P2 C23 106.32(16) . . ?
C20 P2 C19 106.05(15) . . ?
C23 P2 C19 100.06(15) . . ?
C20 P2 Pd1 111.30(11) . . ?
C23 P2 Pd1 112.72(11) . . ?
C19 P2 Pd1 119.16(10) . . ?
P1 Pd1 P2 174.94(2) . . ?
P1 Pd1 Cl2 91.78(3) . . ?
P2 Pd1 Cl2 93.25(3) . . ?
P1 Pd1 Sn1 87.475(18) . . ?
P2 Pd1 Sn1 87.464(18) . . ?
Cl2 Pd1 Sn1 174.07(2) . . ?
N1 Sn1 N2 92.05(10) . . ?
N1 Sn1 Cl1 103.96(7) . . ?
N2 Sn1 Cl1 103.62(7) . . ?
N1 Sn1 Pd1 114.14(7) . . ?
N2 Sn1 Pd1 114.61(7) . . ?
Cl1 Sn1 Pd1 123.45(2) . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.098

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_PLAT331_7-21014-rgs34       
;
PROBLEM: Small Aver Phenyl C-C Dist C26      --C28_a    .       1.35 Ang 
RESPONSE:  The small C-C ring distance may be due to large thermal motion 
(solvent in special position).
;

# end Validation Reply Form
