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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 999931'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H23 Cl2 N2 Ni P S2 Sn'
_chemical_formula_sum            'C28 H23 Cl2 N2 Ni P S2 Sn'
_chemical_formula_weight         730.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.6578(4)
_cell_length_b                   16.2539(5)
_cell_length_c                   23.8975(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.036(2)
_cell_angle_gamma                90.00
_cell_volume                     5845.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    52978
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.41

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_process_details   xshape

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61845
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.00
_reflns_number_total             12752
_reflns_number_gt                10024
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0240P)²+1.7523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12752
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.690100(17) 0.750483(14) 0.634223(11) 0.02134(6) Uani 1 1 d . . .
Ni2 Ni 0.191961(17) 0.747358(14) 0.627178(11) 0.02084(6) Uani 1 1 d . . .
Sn1 Sn 0.643938(9) 0.763581(8) 0.722917(6) 0.02363(4) Uani 1 1 d . . .
Sn2 Sn 0.143580(9) 0.750061(8) 0.714727(6) 0.02229(4) Uani 1 1 d . . .
Cl1 Cl 0.73433(4) 0.77348(4) 0.82152(3) 0.04520(15) Uani 1 1 d . . .
Cl2 Cl 0.49702(4) 0.76946(4) 0.73454(3) 0.03962(13) Uani 1 1 d . . .
Cl3 Cl 0.23833(4) 0.75391(4) 0.81251(2) 0.03671(12) Uani 1 1 d . . .
Cl4 Cl -0.00439(3) 0.74931(3) 0.72527(2) 0.02967(11) Uani 1 1 d . . .
S1 S 0.70446(4) 0.88193(3) 0.62998(2) 0.02848(11) Uani 1 1 d . . .
S2 S 0.67447(4) 0.61853(3) 0.63670(2) 0.03233(13) Uani 1 1 d . . .
S3 S 0.18085(4) 0.88011(3) 0.62169(2) 0.03043(12) Uani 1 1 d . . .
S4 S 0.19545(4) 0.61469(3) 0.62942(2) 0.02854(12) Uani 1 1 d . . .
P1 P 0.72734(3) 0.73925(3) 0.55018(2) 0.02036(10) Uani 1 1 d . . .
P2 P 0.23232(3) 0.74692(3) 0.54461(2) 0.02042(10) Uani 1 1 d . . .
N1 N 0.64132(12) 0.90490(10) 0.72387(8) 0.0294(4) Uani 1 1 d . . .
N2 N 0.63476(12) 0.62574(10) 0.74001(8) 0.0275(4) Uani 1 1 d . . .
N3 N 0.13516(12) 0.88955(10) 0.72301(8) 0.0255(4) Uani 1 1 d . . .
N4 N 0.14046(12) 0.61076(10) 0.72746(8) 0.0288(4) Uani 1 1 d . . .
C1 C 0.66764(14) 0.93973(12) 0.68067(10) 0.0272(4) Uani 1 1 d . . .
C2 C 0.66685(15) 1.02610(13) 0.67475(11) 0.0346(5) Uani 1 1 d . . .
H2 H 0.6845 1.0508 0.6437 0.041 Uiso 1 1 calc R . .
C3 C 0.64034(17) 1.07416(14) 0.71413(13) 0.0428(6) Uani 1 1 d . . .
H3 H 0.6397 1.1324 0.7106 0.051 Uiso 1 1 calc R . .
C4 C 0.61439(18) 1.03697(15) 0.75913(13) 0.0463(7) Uani 1 1 d . . .
H4 H 0.5960 1.0693 0.7868 0.056 Uiso 1 1 calc R . .
C5 C 0.61569(17) 0.95301(15) 0.76296(12) 0.0392(6) Uani 1 1 d . . .
H5 H 0.5982 0.9275 0.7938 0.047 Uiso 1 1 calc R . .
C6 C 0.64608(14) 0.57790(12) 0.69708(10) 0.0267(4) Uani 1 1 d . . .
C7 C 0.63702(16) 0.49205(13) 0.70044(11) 0.0337(5) Uani 1 1 d . . .
H7 H 0.6437 0.4577 0.6698 0.040 Uiso 1 1 calc R . .
C8 C 0.61835(16) 0.45844(14) 0.74857(12) 0.0380(6) Uani 1 1 d . . .
H8 H 0.6127 0.4005 0.7514 0.046 Uiso 1 1 calc R . .
C9 C 0.60775(16) 0.50919(16) 0.79321(11) 0.0394(6) Uani 1 1 d . . .
H9 H 0.5952 0.4867 0.8268 0.047 Uiso 1 1 calc R . .
C10 C 0.61594(16) 0.59205(15) 0.78725(11) 0.0366(5) Uani 1 1 d . . .
H10 H 0.6082 0.6274 0.8172 0.044 Uiso 1 1 calc R . .
C11 C 0.80154(13) 0.65355(11) 0.54671(9) 0.0219(4) Uani 1 1 d . . .
C12 C 0.79849(15) 0.60949(13) 0.49634(10) 0.0297(5) Uani 1 1 d . . .
H12 H 0.7533 0.6208 0.4615 0.036 Uiso 1 1 calc R . .
C13 C 0.86131(17) 0.54896(14) 0.49673(11) 0.0372(6) Uani 1 1 d . . .
H13 H 0.8582 0.5185 0.4623 0.045 Uiso 1 1 calc R . .
C14 C 0.92785(16) 0.53296(14) 0.54662(12) 0.0391(6) Uani 1 1 d . . .
H14 H 0.9712 0.4922 0.5463 0.047 Uiso 1 1 calc R . .
C15 C 0.93200(16) 0.57591(15) 0.59727(12) 0.0382(5) Uani 1 1 d . . .
H15 H 0.9779 0.5646 0.6318 0.046 Uiso 1 1 calc R . .
C16 C 0.86838(15) 0.63587(13) 0.59734(10) 0.0307(5) Uani 1 1 d . . .
H16 H 0.8706 0.6649 0.6322 0.037 Uiso 1 1 calc R . .
C17 C 0.62956(13) 0.72696(12) 0.48824(9) 0.0233(4) Uani 1 1 d . . .
C18 C 0.54907(15) 0.70491(13) 0.49776(10) 0.0298(5) Uani 1 1 d . . .
H18 H 0.5452 0.6970 0.5364 0.036 Uiso 1 1 calc R . .
C19 C 0.47381(16) 0.69424(14) 0.45072(12) 0.0381(6) Uani 1 1 d . . .
H19 H 0.4189 0.6789 0.4574 0.046 Uiso 1 1 calc R . .
C20 C 0.47899(16) 0.70595(15) 0.39452(11) 0.0412(6) Uani 1 1 d . . .
H20 H 0.4277 0.6985 0.3626 0.049 Uiso 1 1 calc R . .
C21 C 0.55900(17) 0.72862(17) 0.38452(11) 0.0408(6) Uani 1 1 d . . .
H21 H 0.5623 0.7371 0.3458 0.049 Uiso 1 1 calc R . .
C22 C 0.63407(15) 0.73892(14) 0.43095(10) 0.0333(5) Uani 1 1 d . . .
H22 H 0.6888 0.7541 0.4240 0.040 Uiso 1 1 calc R . .
C23 C 0.78689(15) 0.82612(12) 0.52971(9) 0.0256(4) Uani 1 1 d . . .
C24 C 0.87929(16) 0.82845(14) 0.54646(11) 0.0357(5) Uani 1 1 d . . .
H24 H 0.9121 0.7847 0.5688 0.043 Uiso 1 1 calc R . .
C25 C 0.92370(17) 0.89468(15) 0.53066(13) 0.0449(6) Uani 1 1 d . . .
H25 H 0.9868 0.8964 0.5428 0.054 Uiso 1 1 calc R . .
C26 C 0.87691(19) 0.95813(14) 0.49742(13) 0.0438(6) Uani 1 1 d . . .
H26 H 0.9077 1.0021 0.4854 0.053 Uiso 1 1 calc R . .
C27 C 0.78500(19) 0.95736(14) 0.48174(12) 0.0420(6) Uani 1 1 d . . .
H27 H 0.7527 1.0016 0.4597 0.050 Uiso 1 1 calc R . .
C28 C 0.73984(16) 0.89212(13) 0.49807(11) 0.0343(5) Uani 1 1 d . . .
H28 H 0.6767 0.8923 0.4877 0.041 Uiso 1 1 calc R . .
C29 C 0.15231(14) 0.93074(12) 0.67884(9) 0.0248(4) Uani 1 1 d . . .
C30 C 0.14944(16) 1.01733(13) 0.67809(11) 0.0327(5) Uani 1 1 d . . .
H30 H 0.1606 1.0469 0.6465 0.039 Uiso 1 1 calc R . .
C31 C 0.13037(16) 1.05895(13) 0.72347(12) 0.0364(5) Uani 1 1 d . . .
H31 H 0.1290 1.1174 0.7236 0.044 Uiso 1 1 calc R . .
C32 C 0.11311(16) 1.01460(14) 0.76912(11) 0.0355(5) Uani 1 1 d . . .
H32 H 0.0997 1.0422 0.8007 0.043 Uiso 1 1 calc R . .
C33 C 0.11593(15) 0.93069(14) 0.76746(11) 0.0321(5) Uani 1 1 d . . .
H33 H 0.1041 0.9002 0.7984 0.039 Uiso 1 1 calc R . .
C34 C 0.16221(14) 0.56729(12) 0.68591(10) 0.0262(4) Uani 1 1 d . . .
C35 C 0.16023(15) 0.48072(13) 0.68700(11) 0.0337(5) Uani 1 1 d . . .
H35 H 0.1749 0.4498 0.6572 0.040 Uiso 1 1 calc R . .
C36 C 0.13689(17) 0.44137(14) 0.73155(13) 0.0424(6) Uani 1 1 d . . .
H36 H 0.1350 0.3830 0.7327 0.051 Uiso 1 1 calc R . .
C37 C 0.11604(17) 0.48758(16) 0.77485(13) 0.0460(7) Uani 1 1 d . . .
H37 H 0.1005 0.4613 0.8062 0.055 Uiso 1 1 calc R . .
C38 C 0.11825(17) 0.57133(15) 0.77160(12) 0.0396(6) Uani 1 1 d . . .
H38 H 0.1038 0.6031 0.8011 0.047 Uiso 1 1 calc R . .
C39 C 0.28161(14) 0.65377(12) 0.52378(10) 0.0258(4) Uani 1 1 d . . .
C40 C 0.25143(16) 0.61833(13) 0.46863(11) 0.0318(5) Uani 1 1 d . . .
H40 H 0.2007 0.6401 0.4410 0.038 Uiso 1 1 calc R . .
C41 C 0.29604(18) 0.55101(14) 0.45439(13) 0.0431(6) Uani 1 1 d . . .
H41 H 0.2755 0.5266 0.4169 0.052 Uiso 1 1 calc R . .
C42 C 0.36959(19) 0.51947(14) 0.49402(14) 0.0465(7) Uani 1 1 d . . .
H42 H 0.3995 0.4734 0.4838 0.056 Uiso 1 1 calc R . .
C43 C 0.40060(19) 0.55430(15) 0.54874(14) 0.0462(7) Uani 1 1 d . . .
H43 H 0.4517 0.5322 0.5759 0.055 Uiso 1 1 calc R . .
C44 C 0.35695(16) 0.62174(14) 0.56403(11) 0.0357(5) Uani 1 1 d . . .
H44 H 0.3782 0.6459 0.6015 0.043 Uiso 1 1 calc R . .
C45 C 0.31708(13) 0.82088(11) 0.53879(9) 0.0232(4) Uani 1 1 d . . .
C46 C 0.37499(15) 0.84958(14) 0.59019(10) 0.0323(5) Uani 1 1 d . . .
H46 H 0.3639 0.8379 0.6265 0.039 Uiso 1 1 calc R . .
C47 C 0.44916(17) 0.89543(16) 0.58846(12) 0.0431(6) Uani 1 1 d . . .
H47 H 0.4889 0.9146 0.6237 0.052 Uiso 1 1 calc R . .
C48 C 0.46527(17) 0.91314(16) 0.53599(12) 0.0431(6) Uani 1 1 d . . .
H48 H 0.5161 0.9445 0.5351 0.052 Uiso 1 1 calc R . .
C49 C 0.40801(17) 0.88556(15) 0.48473(12) 0.0410(6) Uani 1 1 d . . .
H49 H 0.4190 0.8987 0.4486 0.049 Uiso 1 1 calc R . .
C50 C 0.33427(16) 0.83859(13) 0.48574(10) 0.0315(5) Uani 1 1 d . . .
H50 H 0.2956 0.8186 0.4504 0.038 Uiso 1 1 calc R . .
C51 C 0.13113(14) 0.76570(12) 0.48644(9) 0.0244(4) Uani 1 1 d . . .
C52 C 0.11524(15) 0.83811(13) 0.45422(9) 0.0287(4) Uani 1 1 d . . .
H52 H 0.1603 0.8789 0.4600 0.034 Uiso 1 1 calc R . .
C53 C 0.03370(16) 0.85114(15) 0.41364(11) 0.0376(5) Uani 1 1 d . . .
H53 H 0.0233 0.9009 0.3919 0.045 Uiso 1 1 calc R . .
C54 C -0.03212(17) 0.79242(17) 0.40466(12) 0.0439(6) Uani 1 1 d . . .
H54 H -0.0875 0.8013 0.3765 0.053 Uiso 1 1 calc R . .
C55 C -0.01728(17) 0.72054(17) 0.43687(13) 0.0481(7) Uani 1 1 d . . .
H55 H -0.0625 0.6799 0.4307 0.058 Uiso 1 1 calc R . .
C56 C 0.06317(16) 0.70749(14) 0.47811(11) 0.0370(5) Uani 1 1 d . . .
H56 H 0.0722 0.6587 0.5009 0.044 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.1537(5) . ?
Ni1 S2 2.1613(6) . ?
Ni1 P1 2.2482(5) . ?
Ni1 Sn1 2.4304(3) . ?
Ni2 S4 2.1573(5) . ?
Ni2 S3 2.1658(5) . ?
Ni2 P2 2.2320(5) . ?
Ni2 Sn2 2.4143(3) . ?
Sn1 N2 2.2890(17) . ?
Sn1 N1 2.2976(17) . ?
Sn1 Cl2 2.3940(6) . ?
Sn1 Cl1 2.3957(6) . ?
Sn2 N3 2.2828(16) . ?
Sn2 N4 2.2868(17) . ?
Sn2 Cl3 2.3979(6) . ?
Sn2 Cl4 2.3987(5) . ?
S1 C1 1.752(2) . ?
S2 C6 1.752(2) . ?
S3 C29 1.755(2) . ?
S4 C34 1.754(2) . ?
P1 C17 1.823(2) . ?
P1 C11 1.830(2) . ?
P1 C23 1.832(2) . ?
P2 C51 1.822(2) . ?
P2 C45 1.824(2) . ?
P2 C39 1.830(2) . ?
N1 C1 1.338(3) . ?
N1 C5 1.361(3) . ?
N2 C6 1.338(3) . ?
N2 C10 1.358(3) . ?
N3 C29 1.338(3) . ?
N3 C33 1.357(3) . ?
N4 C34 1.337(3) . ?
N4 C38 1.359(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.373(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.407(3) . ?
C7 C8 1.376(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C16 1.394(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 C22 1.404(3) . ?
C18 C19 1.397(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 C28 1.399(3) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.408(3) . ?
C30 C31 1.379(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.366(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.408(3) . ?
C35 C36 1.375(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.364(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.396(3) . ?
C39 C44 1.400(3) . ?
C40 C41 1.390(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.390(3) . ?
C45 C50 1.397(3) . ?
C46 C47 1.390(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.391(3) . ?
C51 C56 1.396(3) . ?
C52 C53 1.390(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S2 178.90(3) . . ?
S1 Ni1 P1 88.98(2) . . ?
S2 Ni1 P1 90.18(2) . . ?
S1 Ni1 Sn1 90.819(17) . . ?
S2 Ni1 Sn1 89.990(17) . . ?
P1 Ni1 Sn1 177.788(19) . . ?
S4 Ni2 S3 176.75(3) . . ?
S4 Ni2 P2 90.42(2) . . ?
S3 Ni2 P2 89.27(2) . . ?
S4 Ni2 Sn2 90.485(17) . . ?
S3 Ni2 Sn2 89.721(17) . . ?
P2 Ni2 Sn2 178.037(18) . . ?
N2 Sn1 N1 167.06(7) . . ?
N2 Sn1 Cl2 84.76(5) . . ?
N1 Sn1 Cl2 86.48(5) . . ?
N2 Sn1 Cl1 86.52(5) . . ?
N1 Sn1 Cl1 86.01(5) . . ?
Cl2 Sn1 Cl1 102.05(2) . . ?
N2 Sn1 Ni1 96.79(4) . . ?
N1 Sn1 Ni1 96.12(5) . . ?
Cl2 Sn1 Ni1 129.158(18) . . ?
Cl1 Sn1 Ni1 128.792(19) . . ?
N3 Sn2 N4 165.45(6) . . ?
N3 Sn2 Cl3 85.67(5) . . ?
N4 Sn2 Cl3 85.78(5) . . ?
N3 Sn2 Cl4 85.15(5) . . ?
N4 Sn2 Cl4 85.65(5) . . ?
Cl3 Sn2 Cl4 104.67(2) . . ?
N3 Sn2 Ni2 97.63(5) . . ?
N4 Sn2 Ni2 96.93(5) . . ?
Cl3 Sn2 Ni2 125.958(17) . . ?
Cl4 Sn2 Ni2 129.368(16) . . ?
C1 S1 Ni1 116.16(8) . . ?
C6 S2 Ni1 116.93(7) . . ?
C29 S3 Ni2 116.97(7) . . ?
C34 S4 Ni2 116.58(7) . . ?
C17 P1 C11 106.33(9) . . ?
C17 P1 C23 104.06(10) . . ?
C11 P1 C23 101.44(9) . . ?
C17 P1 Ni1 111.55(7) . . ?
C11 P1 Ni1 115.27(7) . . ?
C23 P1 Ni1 116.92(7) . . ?
C51 P2 C45 109.22(9) . . ?
C51 P2 C39 105.93(10) . . ?
C45 P2 C39 98.87(9) . . ?
C51 P2 Ni2 105.96(7) . . ?
C45 P2 Ni2 117.06(7) . . ?
C39 P2 Ni2 119.13(7) . . ?
C1 N1 C5 119.90(19) . . ?
C1 N1 Sn1 113.90(13) . . ?
C5 N1 Sn1 126.20(16) . . ?
C6 N2 C10 120.55(19) . . ?
C6 N2 Sn1 113.83(13) . . ?
C10 N2 Sn1 125.56(15) . . ?
C29 N3 C33 120.45(17) . . ?
C29 N3 Sn2 113.55(13) . . ?
C33 N3 Sn2 126.00(15) . . ?
C34 N4 C38 119.96(19) . . ?
C34 N4 Sn2 113.91(13) . . ?
C38 N4 Sn2 126.13(16) . . ?
N1 C1 C2 120.1(2) . . ?
N1 C1 S1 122.48(15) . . ?
C2 C1 S1 117.37(18) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N2 C6 C7 119.7(2) . . ?
N2 C6 S2 122.01(15) . . ?
C7 C6 S2 118.25(17) . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N2 C10 C9 122.2(2) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C16 118.91(19) . . ?
C12 C11 P1 124.12(16) . . ?
C16 C11 P1 116.84(15) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.6(2) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C22 119.2(2) . . ?
C18 C17 P1 119.48(16) . . ?
C22 C17 P1 121.30(16) . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C28 119.03(19) . . ?
C24 C23 P1 120.65(16) . . ?
C28 C23 P1 120.30(17) . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.7(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.3(2) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
N3 C29 C30 119.84(19) . . ?
N3 C29 S3 121.93(15) . . ?
C30 C29 S3 118.22(17) . . ?
C31 C30 C29 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 118.6(2) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
N3 C33 C32 122.1(2) . . ?
N3 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
N4 C34 C35 120.2(2) . . ?
N4 C34 S4 122.01(15) . . ?
C35 C34 S4 117.78(18) . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 119.5(2) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
N4 C38 C37 122.1(2) . . ?
N4 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C44 119.8(2) . . ?
C40 C39 P2 122.69(17) . . ?
C44 C39 P2 117.36(17) . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.5(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 119.6(2) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
C46 C45 C50 119.4(2) . . ?
C46 C45 P2 117.68(16) . . ?
C50 C45 P2 122.11(16) . . ?
C47 C46 C45 120.0(2) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.3(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.3(2) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 120.2(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 119.9(2) . . ?
C49 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
C52 C51 C56 118.8(2) . . ?
C52 C51 P2 123.30(16) . . ?
C56 C51 P2 117.59(16) . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.7(2) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.4(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.3(2) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Ni1 Sn1 N2 -175.83(5) . . . . ?
S2 Ni1 Sn1 N2 4.92(5) . . . . ?
S1 Ni1 Sn1 N1 4.97(5) . . . . ?
S2 Ni1 Sn1 N1 -174.28(5) . . . . ?
S1 Ni1 Sn1 Cl2 95.41(3) . . . . ?
S2 Ni1 Sn1 Cl2 -83.84(3) . . . . ?
S1 Ni1 Sn1 Cl1 -84.83(3) . . . . ?
S2 Ni1 Sn1 Cl1 95.92(3) . . . . ?
S4 Ni2 Sn2 N3 179.63(5) . . . . ?
S3 Ni2 Sn2 N3 -3.62(5) . . . . ?
S4 Ni2 Sn2 N4 -0.35(5) . . . . ?
S3 Ni2 Sn2 N4 176.40(5) . . . . ?
S4 Ni2 Sn2 Cl3 89.45(3) . . . . ?
S3 Ni2 Sn2 Cl3 -93.80(3) . . . . ?
S4 Ni2 Sn2 Cl4 -90.40(2) . . . . ?
S3 Ni2 Sn2 Cl4 86.35(3) . . . . ?
P1 Ni1 S1 C1 170.59(8) . . . . ?
Sn1 Ni1 S1 C1 -7.20(8) . . . . ?
P1 Ni1 S2 C6 178.17(9) . . . . ?
Sn1 Ni1 S2 C6 -4.03(9) . . . . ?
P2 Ni2 S3 C29 -177.76(8) . . . . ?
Sn2 Ni2 S3 C29 3.93(8) . . . . ?
P2 Ni2 S4 C34 -176.46(8) . . . . ?
Sn2 Ni2 S4 C34 1.80(8) . . . . ?
S1 Ni1 P1 C17 -99.42(7) . . . . ?
S2 Ni1 P1 C17 79.87(7) . . . . ?
S1 Ni1 P1 C11 139.21(7) . . . . ?
S2 Ni1 P1 C11 -41.51(7) . . . . ?
S1 Ni1 P1 C23 20.16(8) . . . . ?
S2 Ni1 P1 C23 -160.56(8) . . . . ?
S4 Ni2 P2 C51 101.71(7) . . . . ?
S3 Ni2 P2 C51 -75.05(7) . . . . ?
S4 Ni2 P2 C45 -136.25(7) . . . . ?
S3 Ni2 P2 C45 46.99(7) . . . . ?
S4 Ni2 P2 C39 -17.38(9) . . . . ?
S3 Ni2 P2 C39 165.86(8) . . . . ?
N2 Sn1 N1 C1 -179.2(3) . . . . ?
Cl2 Sn1 N1 C1 -131.78(15) . . . . ?
Cl1 Sn1 N1 C1 125.86(15) . . . . ?
Ni1 Sn1 N1 C1 -2.75(15) . . . . ?
N2 Sn1 N1 C5 0.3(4) . . . . ?
Cl2 Sn1 N1 C5 47.78(19) . . . . ?
Cl1 Sn1 N1 C5 -54.58(19) . . . . ?
Ni1 Sn1 N1 C5 176.80(19) . . . . ?
N1 Sn1 N2 C6 169.7(3) . . . . ?
Cl2 Sn1 N2 C6 122.12(15) . . . . ?
Cl1 Sn1 N2 C6 -135.43(15) . . . . ?
Ni1 Sn1 N2 C6 -6.76(16) . . . . ?
N1 Sn1 N2 C10 -7.5(4) . . . . ?
Cl2 Sn1 N2 C10 -55.12(18) . . . . ?
Cl1 Sn1 N2 C10 47.33(18) . . . . ?
Ni1 Sn1 N2 C10 176.00(18) . . . . ?
N4 Sn2 N3 C29 -176.4(2) . . . . ?
Cl3 Sn2 N3 C29 129.45(15) . . . . ?
Cl4 Sn2 N3 C29 -125.40(15) . . . . ?
Ni2 Sn2 N3 C29 3.71(15) . . . . ?
N4 Sn2 N3 C33 4.3(4) . . . . ?
Cl3 Sn2 N3 C33 -49.89(18) . . . . ?
Cl4 Sn2 N3 C33 55.26(18) . . . . ?
Ni2 Sn2 N3 C33 -175.63(17) . . . . ?
N3 Sn2 N4 C34 178.6(2) . . . . ?
Cl3 Sn2 N4 C34 -127.21(15) . . . . ?
Cl4 Sn2 N4 C34 127.70(15) . . . . ?
Ni2 Sn2 N4 C34 -1.46(15) . . . . ?
N3 Sn2 N4 C38 -0.6(4) . . . . ?
Cl3 Sn2 N4 C38 53.55(19) . . . . ?
Cl4 Sn2 N4 C38 -51.54(19) . . . . ?
Ni2 Sn2 N4 C38 179.30(19) . . . . ?
C5 N1 C1 C2 -1.5(3) . . . . ?
Sn1 N1 C1 C2 178.06(16) . . . . ?
C5 N1 C1 S1 178.18(18) . . . . ?
Sn1 N1 C1 S1 -2.2(2) . . . . ?
Ni1 S1 C1 N1 7.3(2) . . . . ?
Ni1 S1 C1 C2 -173.00(15) . . . . ?
N1 C1 C2 C3 1.1(3) . . . . ?
S1 C1 C2 C3 -178.63(19) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C1 N1 C5 C4 1.1(4) . . . . ?
Sn1 N1 C5 C4 -178.4(2) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C10 N2 C6 C7 1.0(3) . . . . ?
Sn1 N2 C6 C7 -176.37(17) . . . . ?
C10 N2 C6 S2 -177.59(17) . . . . ?
Sn1 N2 C6 S2 5.0(2) . . . . ?
Ni1 S2 C6 N2 -0.2(2) . . . . ?
Ni1 S2 C6 C7 -178.87(15) . . . . ?
N2 C6 C7 C8 -1.3(3) . . . . ?
S2 C6 C7 C8 177.36(19) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C6 N2 C10 C9 0.0(4) . . . . ?
Sn1 N2 C10 C9 177.05(18) . . . . ?
C8 C9 C10 N2 -0.7(4) . . . . ?
C17 P1 C11 C12 21.8(2) . . . . ?
C23 P1 C11 C12 -86.68(19) . . . . ?
Ni1 P1 C11 C12 146.00(15) . . . . ?
C17 P1 C11 C16 -162.42(16) . . . . ?
C23 P1 C11 C16 89.07(17) . . . . ?
Ni1 P1 C11 C16 -38.25(17) . . . . ?
C16 C11 C12 C13 -0.1(3) . . . . ?
P1 C11 C12 C13 175.58(17) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
P1 C11 C16 C15 -174.95(18) . . . . ?
C14 C15 C16 C11 -0.9(4) . . . . ?
C11 P1 C17 C18 110.23(17) . . . . ?
C23 P1 C17 C18 -143.13(16) . . . . ?
Ni1 P1 C17 C18 -16.20(18) . . . . ?
C11 P1 C17 C22 -69.40(19) . . . . ?
C23 P1 C17 C22 37.24(19) . . . . ?
Ni1 P1 C17 C22 164.16(16) . . . . ?
C22 C17 C18 C19 0.5(3) . . . . ?
P1 C17 C18 C19 -179.19(17) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C17 -0.3(4) . . . . ?
C18 C17 C22 C21 -0.1(3) . . . . ?
P1 C17 C22 C21 179.50(19) . . . . ?
C17 P1 C23 C24 -145.33(19) . . . . ?
C11 P1 C23 C24 -35.1(2) . . . . ?
Ni1 P1 C23 C24 91.17(19) . . . . ?
C17 P1 C23 C28 36.2(2) . . . . ?
C11 P1 C23 C28 146.43(18) . . . . ?
Ni1 P1 C23 C28 -87.34(19) . . . . ?
C28 C23 C24 C25 -1.5(4) . . . . ?
P1 C23 C24 C25 180.0(2) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 C25 C26 C27 2.6(4) . . . . ?
C25 C26 C27 C28 -1.6(4) . . . . ?
C26 C27 C28 C23 -1.0(4) . . . . ?
C24 C23 C28 C27 2.5(3) . . . . ?
P1 C23 C28 C27 -178.95(19) . . . . ?
C33 N3 C29 C30 -0.7(3) . . . . ?
Sn2 N3 C29 C30 179.92(16) . . . . ?
C33 N3 C29 S3 177.98(17) . . . . ?
Sn2 N3 C29 S3 -1.4(2) . . . . ?
Ni2 S3 C29 N3 -2.2(2) . . . . ?
Ni2 S3 C29 C30 176.53(15) . . . . ?
N3 C29 C30 C31 1.1(3) . . . . ?
S3 C29 C30 C31 -177.66(18) . . . . ?
C29 C30 C31 C32 -0.8(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C29 N3 C33 C32 0.1(3) . . . . ?
Sn2 N3 C33 C32 179.38(17) . . . . ?
C31 C32 C33 N3 0.2(4) . . . . ?
C38 N4 C34 C35 1.4(3) . . . . ?
Sn2 N4 C34 C35 -177.85(16) . . . . ?
C38 N4 C34 S4 -177.57(18) . . . . ?
Sn2 N4 C34 S4 3.1(2) . . . . ?
Ni2 S4 C34 N4 -3.6(2) . . . . ?
Ni2 S4 C34 C35 177.36(15) . . . . ?
N4 C34 C35 C36 -0.9(3) . . . . ?
S4 C34 C35 C36 178.20(19) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C34 N4 C38 C37 -0.9(4) . . . . ?
Sn2 N4 C38 C37 178.3(2) . . . . ?
C36 C37 C38 N4 -0.2(4) . . . . ?
C51 P2 C39 C40 10.5(2) . . . . ?
C45 P2 C39 C40 -102.53(18) . . . . ?
Ni2 P2 C39 C40 129.59(16) . . . . ?
C51 P2 C39 C44 -174.63(17) . . . . ?
C45 P2 C39 C44 72.36(18) . . . . ?
Ni2 P2 C39 C44 -55.52(18) . . . . ?
C44 C39 C40 C41 0.6(3) . . . . ?
P2 C39 C40 C41 175.38(17) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C39 0.1(4) . . . . ?
C40 C39 C44 C43 -0.5(3) . . . . ?
P2 C39 C44 C43 -175.59(18) . . . . ?
C51 P2 C45 C46 144.69(16) . . . . ?
C39 P2 C45 C46 -104.91(18) . . . . ?
Ni2 P2 C45 C46 24.35(19) . . . . ?
C51 P2 C45 C50 -45.9(2) . . . . ?
C39 P2 C45 C50 64.54(19) . . . . ?
Ni2 P2 C45 C50 -166.19(15) . . . . ?
C50 C45 C46 C47 0.0(3) . . . . ?
P2 C45 C46 C47 169.75(19) . . . . ?
C45 C46 C47 C48 0.5(4) . . . . ?
C46 C47 C48 C49 0.0(4) . . . . ?
C47 C48 C49 C50 -1.0(4) . . . . ?
C48 C49 C50 C45 1.4(4) . . . . ?
C46 C45 C50 C49 -1.0(3) . . . . ?
P2 C45 C50 C49 -170.24(18) . . . . ?
C45 P2 C51 C52 -16.2(2) . . . . ?
C39 P2 C51 C52 -121.79(18) . . . . ?
Ni2 P2 C51 C52 110.75(18) . . . . ?
C45 P2 C51 C56 170.30(17) . . . . ?
C39 P2 C51 C56 64.69(19) . . . . ?
Ni2 P2 C51 C56 -62.77(18) . . . . ?
C56 C51 C52 C53 -1.4(3) . . . . ?
P2 C51 C52 C53 -174.81(18) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
C52 C53 C54 C55 0.9(4) . . . . ?
C53 C54 C55 C56 0.2(4) . . . . ?
C54 C55 C56 C51 -1.9(4) . . . . ?
C52 C51 C56 C55 2.4(4) . . . . ?
P2 C51 C56 C55 176.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_germoxane
_database_code_depnum_ccdc_archive 'CCDC 999932'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_vrf_PLAT308_germoxane           
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)       Pd1A Check 
RESPONSE:
 There is no PART 0 (with full site occupancy) in this structure.
 PART 2 is a sub-part of disorder PART 1. We assume that the interpretation
 (by CheckCIF) as single bonded metal atom arises from this assignment of
 disorder parts.
;

_vrf_CHEMW03_germoxane           
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight          1410.03
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   53.48  642.35
           H         1.01   43.93   44.28
           N        14.01    3.82   53.51
           S        32.07    4.00  128.26
           O        16.00    1.00   16.00
           Ge       72.59    2.01  146.12
           Cl       35.45    2.00   70.91
           P        30.97    2.00   61.95
           Pd      106.42    2.01  214.22
           Calculated formula weight             1377.60
RESPONSE:
 As pointed out in the refinement special details, a disorder of the molecule
 was refined. Because of the low site occupancy of the disorder part 
 (4.5 percent), only the positions of the heavier atoms were refined for 
 this part. Thus, some low occupancy H, C, N sites were not refined but 
 have been included in the sum formula. Thus, this little discrepancy
 between formula and atom list arises.
 This explains effects which are pointed out with some of the other CheckCIF
 alerts.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H46 Cl2 Ge2 N4 O P2 Pd2 S4'
_chemical_formula_sum            'C56 H46 Cl2 Ge2 N4 O P2 Pd2 S4'
_chemical_formula_weight         1410.03






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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   9.5367(2)
_cell_length_b                   22.0550(4)
_cell_length_c                   26.8568(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.955(2)
_cell_angle_gamma                90
_cell_volume                     5607.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    125760
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.23

_exptl_crystal_description       piece
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             2808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.038
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_process_details   xshape
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            130137
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.369
_diffrn_reflns_theta_max         26.998
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12231
_reflns_number_gt                9579
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
;
 The reflection intensities are affected by stacking faults of the crystal.
 This was indicated by high intensity residual electron denstiy peaks 
 during the refinement. The relative positions and intensities of the peaks
 correspond to the arrangement of the heavy atoms of the parent molecule but
 in unreasonable position, so that a true disorder can be excluded. Therefore,
 this phantom molecule was treated by the refinement of the atoms heavier 
 than nitrogen in an alternative position with partial site occupancies. 
 H, C and N atoms of this part (because of the low occupancy) were not located
 and not refined. (This missing part causes discrepancies between reported
 unit cell constants and atom list.)
 The parent molecule (all atoms) was refined with partial site occupancy.
 Moreover, within the parent part the position of the atoms Pd1 and Ge1
 exhibit minor positional disorder and were refined in two positions. 
 Initially, the site occupancy factors of the different positions (due to
 disorder and stacking faults) were refined with independent variables, but
 in the final stages of the refinement site ocupancies of parent vs. stacking
 fault part were kept fixed and the site occupancies of the disorder parts
 within the parent molecule were refined with two variables and a SUMP
 instruction.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+9.2215P] 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         12231
_refine_ls_number_parameters     712
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.049
_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
Pd1A Pd 0.4741(2) 0.25919(8) 0.08701(8) 0.0198(2) Uani 0.750(11) 1 d . . P A 1
Ge1A Ge 0.4662(2) 0.35222(7) 0.13158(10) 0.0200(2) Uani 0.750(11) 1 d . . P A 1
Pd1C Pd 0.4545(6) 0.2582(3) 0.0804(2) 0.0198(2) Uani 0.218(11) 1 d . . P B 2
Ge1C Ge 0.4463(7) 0.3537(3) 0.1224(2) 0.0200(2) Uani 0.218(11) 1 d . . P B 2
Pd2A Pd 0.65021(3) 0.26700(2) 0.28402(2) 0.02528(7) Uani 0.955 1 d . . P A 1
Ge2A Ge 0.66905(4) 0.35597(2) 0.23540(2) 0.02603(9) Uani 0.955 1 d . . P A 1
P1A P 0.46533(10) 0.16582(4) 0.04223(3) 0.02399(18) Uani 0.955 1 d . . P A 1
P2A P 0.65975(10) 0.17795(4) 0.33276(3) 0.02780(19) Uani 0.955 1 d . . P A 1
S1A S 0.57014(12) 0.30567(4) 0.02226(4) 0.0354(2) Uani 0.955 1 d . . P A 1
S2A S 0.35631(13) 0.21029(4) 0.14508(4) 0.0383(2) Uani 0.955 1 d . . P A 1
S3A S 0.76035(13) 0.21194(5) 0.22735(4) 0.0425(3) Uani 0.955 1 d . . P A 1
S4A S 0.54126(12) 0.31995(5) 0.34238(4) 0.0377(2) Uani 0.955 1 d . . P A 1
Cl1A Cl 0.29169(11) 0.42051(4) 0.10616(3) 0.0364(2) Uani 0.955 1 d . . P A 1
Cl2A Cl 0.84148(11) 0.42245(5) 0.25765(4) 0.0403(2) Uani 0.955 1 d . . P A 1
O1A O 0.5684(2) 0.38924(10) 0.18153(8) 0.0220(5) Uani 0.955 1 d . . P A 1
Pd1B Pd 0.9136(8) 0.2426(4) 0.0438(3) 0.0441(8) Uani 0.045 1 d . . P C 3
Pd2B Pd 0.7301(8) 0.2356(3) -0.1551(3) 0.0441(8) Uani 0.045 1 d . . P C 3
Ge1B Ge 0.9214(11) 0.1499(5) -0.0005(4) 0.0441(8) Uani 0.045 1 d . . P C 3
Ge2B Ge 0.7047(13) 0.1485(5) -0.1070(4) 0.0441(8) Uani 0.045 1 d . . P C 3
P1B P 0.923(3) 0.3349(12) 0.0888(11) 0.0441(8) Uani 0.045 1 d . . P C 3
P2B P 0.722(3) 0.3232(12) -0.2025(9) 0.0441(8) Uani 0.045 1 d . . P C 3
S1B S 0.826(3) 0.1962(11) 0.1080(9) 0.0441(8) Uani 0.045 1 d . . P C 3
S2B S 1.026(3) 0.2931(14) -0.0169(10) 0.0441(8) Uani 0.045 1 d . . P C 3
S3B S 0.838(3) 0.1831(11) -0.2158(9) 0.0441(8) Uani 0.045 1 d . . P C 3
S4B S 0.623(3) 0.2901(11) -0.0956(9) 0.0441(8) Uani 0.045 1 d . . P C 3
Cl1B Cl 1.091(4) 0.0777(14) 0.0228(10) 0.0441(8) Uani 0.045 1 d . . P C 3
Cl2B Cl 0.539(2) 0.0806(11) -0.1291(8) 0.0441(8) Uani 0.045 1 d . . P C 3
O1B O 0.809(7) 0.111(3) -0.054(2) 0.0441(8) Uani 0.045 1 d . . P C 3
N1 N 0.5831(4) 0.40485(14) 0.08098(12) 0.0323(7) Uani 0.955 1 d . . P A 1
N2 N 0.3247(3) 0.32130(13) 0.18367(10) 0.0263(6) Uani 0.955 1 d . . P A 1
N3 N 0.8052(3) 0.31905(15) 0.18457(12) 0.0335(7) Uani 0.955 1 d . . P A 1
N4 N 0.5481(3) 0.41463(14) 0.27981(11) 0.0313(7) Uani 0.955 1 d . . P A 1
C1 C 0.6071(4) 0.38105(17) 0.03703(14) 0.0323(8) Uani 0.955 1 d . . P A 1
C2 C 0.6662(6) 0.4175(2) 0.00167(18) 0.0510(12) Uani 0.955 1 d . . P A 1
H2 H 0.6846 0.4007 -0.0295 0.061 Uiso 0.955 1 calc R U P A 1
C3 C 0.6970(6) 0.4770(2) 0.01229(19) 0.0574(13) Uani 0.955 1 d . . P A 1
H3 H 0.7332 0.5022 -0.0118 0.069 Uiso 0.955 1 calc R U P A 1
C4 C 0.6747(6) 0.5001(2) 0.05876(18) 0.0550(13) Uani 0.955 1 d . . P A 1
H4 H 0.6996 0.5408 0.0675 0.066 Uiso 0.955 1 calc R U P A 1
C5 C 0.6162(5) 0.46332(18) 0.09170(16) 0.0460(11) Uani 0.955 1 d . . P A 1
H5 H 0.5983 0.4794 0.1231 0.055 Uiso 0.955 1 calc R U P A 1
C6 C 0.2986(4) 0.26172(17) 0.18685(13) 0.0293(7) Uani 0.955 1 d . . P A 1
C7 C 0.2162(5) 0.2404(2) 0.22324(16) 0.0447(10) Uani 0.955 1 d . . P A 1
H7 H 0.2009 0.1981 0.2267 0.054 Uiso 0.955 1 calc R U P A 1
C8 C 0.1580(5) 0.2810(2) 0.25372(15) 0.0455(11) Uani 0.955 1 d . . P A 1
H8 H 0.1007 0.2671 0.2779 0.055 Uiso 0.955 1 calc R U P A 1
C9 C 0.1837(5) 0.3425(2) 0.24887(15) 0.0406(9) Uani 0.955 1 d . . P A 1
H9 H 0.1430 0.3714 0.2691 0.049 Uiso 0.955 1 calc R U P A 1
C10 C 0.2687(4) 0.36066(18) 0.21431(14) 0.0327(8) Uani 0.955 1 d . . P A 1
H10 H 0.2893 0.4026 0.2117 0.039 Uiso 0.955 1 calc R U P A 1
C11 C 0.5749(4) 0.10536(16) 0.07264(13) 0.0294(7) Uani 0.955 1 d . . P A 1
C12 C 0.6196(5) 0.1084(2) 0.12344(16) 0.0463(11) Uani 0.955 1 d . . P A 1
H12 H 0.6013 0.1437 0.1419 0.056 Uiso 0.955 1 calc R U P A 1
C13 C 0.6909(6) 0.0600(3) 0.14753(18) 0.0653(16) Uani 0.955 1 d . . P A 1
H13 H 0.7199 0.0621 0.1826 0.078 Uiso 0.955 1 calc R U P A 1
C14 C 0.7201(6) 0.0095(2) 0.12166(19) 0.0564(13) Uani 0.955 1 d . . P A 1
H14 H 0.7666 -0.0239 0.1388 0.068 Uiso 0.955 1 calc R U P A 1
C15 C 0.6822(5) 0.00676(19) 0.07073(17) 0.0467(11) Uani 0.955 1 d . . P A 1
H15 H 0.7060 -0.0278 0.0524 0.056 Uiso 0.955 1 calc R U P A 1
C16 C 0.6091(5) 0.05448(18) 0.04621(15) 0.0395(9) Uani 0.955 1 d . . P A 1
H16 H 0.5821 0.0524 0.0110 0.047 Uiso 0.955 1 calc R U P A 1
C17 C 0.2867(4) 0.13570(18) 0.03540(14) 0.0334(8) Uani 0.955 1 d . . P A 1
C18 C 0.2526(5) 0.0770(2) 0.04697(17) 0.0464(11) Uani 0.955 1 d . . P A 1
H18 H 0.3252 0.0494 0.0592 0.056 Uiso 0.955 1 calc R U P A 1
C19 C 0.1110(7) 0.0577(3) 0.0407(2) 0.0673(18) Uani 0.955 1 d . . P A 1
H19 H 0.0876 0.0173 0.0488 0.081 Uiso 0.955 1 calc R U P A 1
C20 C 0.0056(6) 0.0984(3) 0.0226(2) 0.0704(17) Uani 0.955 1 d . . P A 1
H20 H -0.0903 0.0858 0.0184 0.085 Uiso 0.955 1 calc R U P A 1
C21 C 0.0398(6) 0.1565(3) 0.0107(3) 0.0747(18) Uani 0.955 1 d . . P A 1
H21 H -0.0322 0.1841 -0.0020 0.090 Uiso 0.955 1 calc R U P A 1
C22 C 0.1783(5) 0.1748(2) 0.0173(2) 0.0576(13) Uani 0.955 1 d . . P A 1
H22 H 0.2006 0.2153 0.0092 0.069 Uiso 0.955 1 calc R U P A 1
C23 C 0.5145(4) 0.16440(16) -0.02151(13) 0.0279(7) Uani 0.955 1 d . . P A 1
C24 C 0.6553(5) 0.17483(19) -0.02718(15) 0.0380(9) Uani 0.955 1 d . . P A 1
H24 H 0.7202 0.1853 0.0012 0.046 Uiso 0.955 1 calc R U P A 1
C25 C 0.7016(6) 0.1701(2) -0.07376(17) 0.0507(12) Uani 0.955 1 d . . P A 1
H25 H 0.7982 0.1769 -0.0775 0.061 Uiso 0.955 1 calc R U P A 1
C26 C 0.6065(7) 0.1555(2) -0.11495(17) 0.0582(14) Uani 0.955 1 d . . P A 1
H26 H 0.6387 0.1514 -0.1469 0.070 Uiso 0.955 1 calc R U P A 1
C27 C 0.4682(6) 0.1470(2) -0.11049(16) 0.0552(13) Uani 0.955 1 d . . P A 1
H27 H 0.4040 0.1376 -0.1393 0.066 Uiso 0.955 1 calc R U P A 1
C28 C 0.4190(5) 0.15197(18) -0.06341(15) 0.0406(9) Uani 0.955 1 d . . P A 1
H28 H 0.3215 0.1469 -0.0603 0.049 Uiso 0.955 1 calc R U P A 1
C29 C 0.8246(4) 0.25889(19) 0.18344(14) 0.0362(9) Uani 0.955 1 d . . P A 1
C30 C 0.9028(6) 0.2332(2) 0.14754(17) 0.0521(12) Uani 0.955 1 d . . P A 1
H30 H 0.9110 0.1904 0.1450 0.063 Uiso 0.955 1 calc R U P A 1
C31 C 0.9665(6) 0.2700(3) 0.11664(17) 0.0600(14) Uani 0.955 1 d . . P A 1
H31 H 1.0219 0.2531 0.0930 0.072 Uiso 0.955 1 calc R U P A 1
C32 C 0.9504(5) 0.3331(3) 0.11950(18) 0.0521(12) Uani 0.955 1 d . . P A 1
H32 H 0.9964 0.3596 0.0988 0.062 Uiso 0.955 1 calc R U P A 1
C33 C 0.8676(5) 0.3549(2) 0.15267(15) 0.0422(10) Uani 0.955 1 d . . P A 1
H33 H 0.8523 0.3974 0.1537 0.051 Uiso 0.955 1 calc R U P A 1
C34 C 0.5062(4) 0.39382(18) 0.32245(14) 0.0336(8) Uani 0.955 1 d . . P A 1
C35 C 0.4323(5) 0.4331(2) 0.35141(18) 0.0505(11) Uani 0.955 1 d . . P A 1
H35 H 0.4003 0.4188 0.3814 0.061 Uiso 0.955 1 calc R U P A 1
C36 C 0.4066(6) 0.4916(2) 0.33649(19) 0.0548(12) Uani 0.955 1 d . . P A 1
H36 H 0.3561 0.5179 0.3559 0.066 Uiso 0.955 1 calc R U P A 1
C37 C 0.4540(5) 0.5125(2) 0.29310(18) 0.0511(12) Uani 0.955 1 d . . P A 1
H37 H 0.4385 0.5533 0.2825 0.061 Uiso 0.955 1 calc R U P A 1
C38 C 0.5233(5) 0.47305(18) 0.26609(16) 0.0414(10) Uani 0.955 1 d . . P A 1
H38 H 0.5561 0.4871 0.2361 0.050 Uiso 0.955 1 calc R U P A 1
C39 C 0.6092(4) 0.18080(18) 0.39602(14) 0.0348(8) Uani 0.955 1 d . . P A 1
C40 C 0.6998(5) 0.16700(19) 0.43909(15) 0.0417(10) Uani 0.955 1 d . . P A 1
H40 H 0.7971 0.1599 0.4369 0.050 Uiso 0.955 1 calc R U P A 1
C41 C 0.6488(7) 0.1635(2) 0.48503(17) 0.0598(14) Uani 0.955 1 d . . P A 1
H41 H 0.7107 0.1539 0.5144 0.072 Uiso 0.955 1 calc R U P A 1
C42 C 0.5062(8) 0.1742(3) 0.48799(19) 0.0669(17) Uani 0.955 1 d . . P A 1
H42 H 0.4703 0.1702 0.5193 0.080 Uiso 0.955 1 calc R U P A 1
C43 C 0.4185(6) 0.1902(2) 0.44693(19) 0.0529(12) Uani 0.955 1 d . . P A 1
H43 H 0.3225 0.1994 0.4498 0.064 Uiso 0.955 1 calc R U P A 1
C44 C 0.4683(5) 0.1933(2) 0.40034(16) 0.0409(9) Uani 0.955 1 d . . P A 1
H44 H 0.4058 0.2040 0.3714 0.049 Uiso 0.955 1 calc R U P A 1
C45 C 0.5522(4) 0.11484(17) 0.30602(14) 0.0318(8) Uani 0.955 1 d . . P A 1
C46 C 0.5272(5) 0.06401(19) 0.33499(17) 0.0422(10) Uani 0.955 1 d . . P A 1
H46 H 0.5672 0.0620 0.3691 0.051 Uiso 0.955 1 calc R U P A 1
C47 C 0.4451(5) 0.01716(19) 0.31431(19) 0.0455(10) Uani 0.955 1 d . . P A 1
H47 H 0.4295 -0.0174 0.3340 0.055 Uiso 0.955 1 calc R U P A 1
C48 C 0.3855(5) 0.0200(2) 0.2653(2) 0.0536(12) Uani 0.955 1 d . . P A 1
H48 H 0.3289 -0.0125 0.2511 0.064 Uiso 0.955 1 calc R U P A 1
C49 C 0.4077(6) 0.0700(2) 0.2366(2) 0.0581(13) Uani 0.955 1 d . . P A 1
H49 H 0.3666 0.0719 0.2026 0.070 Uiso 0.955 1 calc R U P A 1
C50 C 0.4899(5) 0.1176(2) 0.25726(17) 0.0436(10) Uani 0.955 1 d . . P A 1
H50 H 0.5033 0.1524 0.2375 0.052 Uiso 0.955 1 calc R U P A 1
C51 C 0.8426(4) 0.15147(17) 0.34135(14) 0.0333(8) Uani 0.955 1 d . . P A 1
C52 C 0.8854(5) 0.09447(19) 0.32828(17) 0.0420(10) Uani 0.955 1 d . . P A 1
H52 H 0.8178 0.0653 0.3149 0.050 Uiso 0.955 1 calc R U P A 1
C53 C 1.0293(5) 0.0800(2) 0.3349(2) 0.0514(12) Uani 0.955 1 d . . P A 1
H53 H 1.0586 0.0403 0.3271 0.062 Uiso 0.955 1 calc R U P A 1
C54 C 1.1282(5) 0.1221(2) 0.35222(19) 0.0532(12) Uani 0.955 1 d . . P A 1
H54 H 1.2258 0.1120 0.3558 0.064 Uiso 0.955 1 calc R U P A 1
C55 C 1.0853(5) 0.1790(2) 0.3644(2) 0.0560(13) Uani 0.955 1 d . . P A 1
H55 H 1.1536 0.2083 0.3769 0.067 Uiso 0.955 1 calc R U P A 1
C56 C 0.9439(5) 0.1939(2) 0.3589(2) 0.0501(11) Uani 0.955 1 d . . P A 1
H56 H 0.9157 0.2336 0.3671 0.060 Uiso 0.955 1 calc R U P A 1


_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
Pd1A S2A 2.298(2) . ?
Pd1A S1A 2.302(2) . ?
Pd1A P1A 2.381(2) . ?
Pd1A Ge1A 2.381(2) . ?
Ge1A O1A 1.761(3) . ?
Ge1A N2 2.168(3) . ?
Ge1A N1 2.192(3) . ?
Ge1A Cl1A 2.286(3) . ?
Pd1C Ge1C 2.394(9) . ?
Pd2A S3A 2.2980(10) . ?
Pd2A S4A 2.3009(10) . ?
Pd2A P2A 2.3559(9) . ?
Pd2A Ge2A 2.3758(4) . ?
Ge2A O1A 1.793(2) . ?
Ge2A N3 2.154(3) . ?
Ge2A N4 2.182(3) . ?
Ge2A Cl2A 2.2300(10) . ?
P1A C17 1.817(4) . ?
P1A C11 1.825(4) . ?
P1A C23 1.829(4) . ?
P2A C39 1.822(4) . ?
P2A C45 1.824(4) . ?
P2A C51 1.827(4) . ?
S1A C1 1.735(4) . ?
S2A C6 1.731(4) . ?
S3A C29 1.736(4) . ?
S4A C34 1.735(4) . ?
Pd1B S1B 2.25(2) . ?
Pd1B S2B 2.34(3) . ?
Pd1B P1B 2.36(3) . ?
Pd1B Ge1B 2.371(13) . ?
Pd2B P2B 2.31(3) . ?
Pd2B S4B 2.33(3) . ?
Pd2B S3B 2.34(3) . ?
Pd2B Ge2B 2.342(13) . ?
Ge1B O1B 1.89(6) . ?
Ge1B Cl1B 2.30(4) . ?
Ge2B O1B 1.84(7) . ?
Ge2B Cl2B 2.21(2) . ?
N1 C1 1.337(5) . ?
N1 C5 1.350(5) . ?
N2 C6 1.342(5) . ?
N2 C10 1.350(5) . ?
N3 C29 1.341(5) . ?
N3 C33 1.355(5) . ?
N4 C34 1.339(5) . ?
N4 C38 1.353(5) . ?
C1 C2 1.413(5) . ?
C2 C3 1.366(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.407(5) . ?
C7 C8 1.375(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.381(5) . ?
C11 C16 1.388(5) . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.359(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.379(6) . ?
C17 C22 1.388(6) . ?
C18 C19 1.407(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.387(5) . ?
C23 C24 1.389(6) . ?
C24 C25 1.380(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.352(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.408(6) . ?
C30 C31 1.356(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.349(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.409(6) . ?
C35 C36 1.366(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.355(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.391(6) . ?
C39 C40 1.391(6) . ?
C40 C41 1.382(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.348(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.372(6) . ?
C45 C46 1.401(5) . ?
C46 C47 1.372(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.380(6) . ?
C51 C56 1.385(6) . ?
C52 C53 1.399(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.364(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2A Pd1A S1A 173.45(14) . . ?
S2A Pd1A P1A 86.95(7) . . ?
S1A Pd1A P1A 89.80(7) . . ?
S2A Pd1A Ge1A 90.88(7) . . ?
S1A Pd1A Ge1A 92.05(9) . . ?
P1A Pd1A Ge1A 176.18(9) . . ?
O1A Ge1A N2 89.13(14) . . ?
O1A Ge1A N1 87.16(13) . . ?
N2 Ge1A N1 165.87(15) . . ?
O1A Ge1A Cl1A 103.77(11) . . ?
N2 Ge1A Cl1A 84.98(11) . . ?
N1 Ge1A Cl1A 82.67(12) . . ?
O1A Ge1A Pd1A 137.23(12) . . ?
N2 Ge1A Pd1A 96.51(11) . . ?
N1 Ge1A Pd1A 95.46(11) . . ?
Cl1A Ge1A Pd1A 118.93(8) . . ?
S3A Pd2A S4A 178.38(4) . . ?
S3A Pd2A P2A 86.41(4) . . ?
S4A Pd2A P2A 92.00(4) . . ?
S3A Pd2A Ge2A 90.08(3) . . ?
S4A Pd2A Ge2A 91.47(3) . . ?
P2A Pd2A Ge2A 173.47(3) . . ?
O1A Ge2A N3 87.02(11) . . ?
O1A Ge2A N4 86.08(11) . . ?
N3 Ge2A N4 165.83(12) . . ?
O1A Ge2A Cl2A 104.62(8) . . ?
N3 Ge2A Cl2A 86.39(9) . . ?
N4 Ge2A Cl2A 83.40(9) . . ?
O1A Ge2A Pd2A 135.45(7) . . ?
N3 Ge2A Pd2A 97.33(9) . . ?
N4 Ge2A Pd2A 96.27(8) . . ?
Cl2A Ge2A Pd2A 119.87(3) . . ?
C17 P1A C11 104.91(18) . . ?
C17 P1A C23 104.04(17) . . ?
C11 P1A C23 102.05(17) . . ?
C17 P1A Pd1A 110.01(14) . . ?
C11 P1A Pd1A 115.01(13) . . ?
C23 P1A Pd1A 119.35(13) . . ?
C39 P2A C45 101.18(18) . . ?
C39 P2A C51 104.44(18) . . ?
C45 P2A C51 106.77(18) . . ?
C39 P2A Pd2A 119.51(13) . . ?
C45 P2A Pd2A 115.81(13) . . ?
C51 P2A Pd2A 107.98(13) . . ?
C1 S1A Pd1A 110.01(14) . . ?
C6 S2A Pd1A 110.62(13) . . ?
C29 S3A Pd2A 111.23(14) . . ?
C34 S4A Pd2A 110.64(13) . . ?
Ge1A O1A Ge2A 128.16(14) . . ?
S1B Pd1B S2B 174.0(10) . . ?
S1B Pd1B P1B 89.7(9) . . ?
S2B Pd1B P1B 87.4(10) . . ?
S1B Pd1B Ge1B 91.7(7) . . ?
S2B Pd1B Ge1B 90.9(8) . . ?
P1B Pd1B Ge1B 176.1(8) . . ?
P2B Pd2B S4B 87.6(9) . . ?
P2B Pd2B S3B 91.0(9) . . ?
S4B Pd2B S3B 178.6(9) . . ?
P2B Pd2B Ge2B 172.2(8) . . ?
S4B Pd2B Ge2B 87.8(7) . . ?
S3B Pd2B Ge2B 93.6(7) . . ?
O1B Ge1B Cl1B 102(2) . . ?
O1B Ge1B Pd1B 136(2) . . ?
Cl1B Ge1B Pd1B 121.6(8) . . ?
O1B Ge2B Cl2B 102(2) . . ?
O1B Ge2B Pd2B 136(2) . . ?
Cl2B Ge2B Pd2B 121.8(8) . . ?
Ge2B O1B Ge1B 126(4) . . ?
C1 N1 C5 120.2(3) . . ?
C1 N1 Ge1A 119.6(2) . . ?
C5 N1 Ge1A 119.8(3) . . ?
C6 N2 C10 120.0(3) . . ?
C6 N2 Ge1A 118.9(2) . . ?
C10 N2 Ge1A 120.9(3) . . ?
C29 N3 C33 119.4(4) . . ?
C29 N3 Ge2A 119.0(3) . . ?
C33 N3 Ge2A 121.7(3) . . ?
C34 N4 C38 119.9(3) . . ?
C34 N4 Ge2A 119.8(3) . . ?
C38 N4 Ge2A 120.1(3) . . ?
N1 C1 C2 119.7(4) . . ?
N1 C1 S1A 121.8(3) . . ?
C2 C1 S1A 118.6(3) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N2 C6 C7 119.7(3) . . ?
N2 C6 S2A 121.6(3) . . ?
C7 C6 S2A 118.6(3) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 122.5(4) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C16 118.8(4) . . ?
C12 C11 P1A 119.9(3) . . ?
C16 C11 P1A 121.3(3) . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 C22 118.4(4) . . ?
C18 C17 P1A 124.3(3) . . ?
C22 C17 P1A 117.2(3) . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.3(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 121.8(5) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C28 C23 C24 119.5(4) . . ?
C28 C23 P1A 123.1(3) . . ?
C24 C23 P1A 117.4(3) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 119.2(4) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
N3 C29 C30 120.0(4) . . ?
N3 C29 S3A 120.9(3) . . ?
C30 C29 S3A 119.0(3) . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 117.8(4) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C32 C33 N3 123.2(5) . . ?
C32 C33 H33 118.4 . . ?
N3 C33 H33 118.4 . . ?
N4 C34 C35 118.9(4) . . ?
N4 C34 S4A 121.3(3) . . ?
C35 C34 S4A 119.8(3) . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 118.0(4) . . ?
C38 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
N4 C38 C37 123.1(4) . . ?
N4 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C44 C39 C40 118.9(4) . . ?
C44 C39 P2A 116.9(3) . . ?
C40 C39 P2A 124.1(3) . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.6(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 120.2(4) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C50 C45 C46 118.9(4) . . ?
C50 C45 P2A 120.0(3) . . ?
C46 C45 P2A 121.1(3) . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.1(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.0(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 120.5(4) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C56 119.1(4) . . ?
C52 C51 P2A 124.5(3) . . ?
C56 C51 P2A 116.3(3) . . ?
C51 C52 C53 119.4(4) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 121.0(4) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 119.3(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 120.6(4) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ge1A O1A Ge2A 65.52(19) . . . . ?
N1 Ge1A O1A Ge2A -128.12(18) . . . . ?
Cl1A Ge1A O1A Ge2A 150.13(15) . . . . ?
Pd1A Ge1A O1A Ge2A -33.1(3) . . . . ?
N3 Ge2A O1A Ge1A 67.12(19) . . . . ?
N4 Ge2A O1A Ge1A -125.26(19) . . . . ?
Cl2A Ge2A O1A Ge1A 152.60(15) . . . . ?
Pd2A Ge2A O1A Ge1A -30.3(2) . . . . ?
Cl2B Ge2B O1B Ge1B -155(3) . . . . ?
Pd2B Ge2B O1B Ge1B 34(6) . . . . ?
Cl1B Ge1B O1B Ge2B -152(4) . . . . ?
Pd1B Ge1B O1B Ge2B 33(6) . . . . ?
C5 N1 C1 C2 -0.5(6) . . . . ?
Ge1A N1 C1 C2 172.0(3) . . . . ?
C5 N1 C1 S1A 178.4(3) . . . . ?
Ge1A N1 C1 S1A -9.1(5) . . . . ?
Pd1A S1A C1 N1 1.4(4) . . . . ?
Pd1A S1A C1 C2 -179.7(3) . . . . ?
N1 C1 C2 C3 -0.8(7) . . . . ?
S1A C1 C2 C3 -179.7(4) . . . . ?
C1 C2 C3 C4 2.5(9) . . . . ?
C2 C3 C4 C5 -3.0(9) . . . . ?
C1 N1 C5 C4 0.0(7) . . . . ?
Ge1A N1 C5 C4 -172.5(4) . . . . ?
C3 C4 C5 N1 1.8(8) . . . . ?
C10 N2 C6 C7 -1.9(6) . . . . ?
Ge1A N2 C6 C7 174.9(3) . . . . ?
C10 N2 C6 S2A 174.8(3) . . . . ?
Ge1A N2 C6 S2A -8.4(4) . . . . ?
Pd1A S2A C6 N2 -0.7(4) . . . . ?
Pd1A S2A C6 C7 176.0(3) . . . . ?
N2 C6 C7 C8 2.9(7) . . . . ?
S2A C6 C7 C8 -173.9(4) . . . . ?
C6 C7 C8 C9 -1.3(7) . . . . ?
C7 C8 C9 C10 -1.2(7) . . . . ?
C6 N2 C10 C9 -0.7(6) . . . . ?
Ge1A N2 C10 C9 -177.4(3) . . . . ?
C8 C9 C10 N2 2.2(6) . . . . ?
C17 P1A C11 C12 -101.2(4) . . . . ?
C23 P1A C11 C12 150.5(4) . . . . ?
Pd1A P1A C11 C12 19.8(4) . . . . ?
C17 P1A C11 C16 75.6(4) . . . . ?
C23 P1A C11 C16 -32.7(4) . . . . ?
Pd1A P1A C11 C16 -163.4(3) . . . . ?
C16 C11 C12 C13 -3.1(7) . . . . ?
P1A C11 C12 C13 173.7(4) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C12 C13 C14 C15 1.9(10) . . . . ?
C13 C14 C15 C16 -2.7(8) . . . . ?
C14 C15 C16 C11 0.6(7) . . . . ?
C12 C11 C16 C15 2.3(7) . . . . ?
P1A C11 C16 C15 -174.5(4) . . . . ?
C11 P1A C17 C18 -5.9(4) . . . . ?
C23 P1A C17 C18 100.9(4) . . . . ?
Pd1A P1A C17 C18 -130.1(3) . . . . ?
C11 P1A C17 C22 174.2(4) . . . . ?
C23 P1A C17 C22 -79.0(4) . . . . ?
Pd1A P1A C17 C22 49.9(4) . . . . ?
C22 C17 C18 C19 -0.4(7) . . . . ?
P1A C17 C18 C19 179.6(4) . . . . ?
C17 C18 C19 C20 0.3(8) . . . . ?
C18 C19 C20 C21 0.3(10) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C20 C21 C22 C17 0.6(10) . . . . ?
C18 C17 C22 C21 0.0(8) . . . . ?
P1A C17 C22 C21 180.0(5) . . . . ?
C17 P1A C23 C28 9.4(4) . . . . ?
C11 P1A C23 C28 118.3(3) . . . . ?
Pd1A P1A C23 C28 -113.6(3) . . . . ?
C17 P1A C23 C24 -168.9(3) . . . . ?
C11 P1A C23 C24 -59.9(3) . . . . ?
Pd1A P1A C23 C24 68.1(3) . . . . ?
C28 C23 C24 C25 -3.0(6) . . . . ?
P1A C23 C24 C25 175.3(3) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 C27 1.4(8) . . . . ?
C25 C26 C27 C28 -1.0(8) . . . . ?
C24 C23 C28 C27 3.4(6) . . . . ?
P1A C23 C28 C27 -174.9(3) . . . . ?
C26 C27 C28 C23 -1.4(7) . . . . ?
C33 N3 C29 C30 -3.4(6) . . . . ?
Ge2A N3 C29 C30 174.4(3) . . . . ?
C33 N3 C29 S3A 174.0(3) . . . . ?
Ge2A N3 C29 S3A -8.2(5) . . . . ?
Pd2A S3A C29 N3 -1.3(4) . . . . ?
Pd2A S3A C29 C30 176.2(3) . . . . ?
N3 C29 C30 C31 4.7(7) . . . . ?
S3A C29 C30 C31 -172.8(4) . . . . ?
C29 C30 C31 C32 -2.0(8) . . . . ?
C30 C31 C32 C33 -1.7(8) . . . . ?
C31 C32 C33 N3 3.1(8) . . . . ?
C29 N3 C33 C32 -0.5(7) . . . . ?
Ge2A N3 C33 C32 -178.2(4) . . . . ?
C38 N4 C34 C35 2.2(6) . . . . ?
Ge2A N4 C34 C35 177.9(3) . . . . ?
C38 N4 C34 S4A -177.8(3) . . . . ?
Ge2A N4 C34 S4A -2.1(4) . . . . ?
Pd2A S4A C34 N4 -3.6(4) . . . . ?
Pd2A S4A C34 C35 176.3(3) . . . . ?
N4 C34 C35 C36 -1.2(7) . . . . ?
S4A C34 C35 C36 178.8(4) . . . . ?
C34 C35 C36 C37 -0.5(8) . . . . ?
C35 C36 C37 C38 1.1(8) . . . . ?
C34 N4 C38 C37 -1.6(7) . . . . ?
Ge2A N4 C38 C37 -177.2(4) . . . . ?
C36 C37 C38 N4 -0.2(8) . . . . ?
C45 P2A C39 C44 -62.3(4) . . . . ?
C51 P2A C39 C44 -173.1(3) . . . . ?
Pd2A P2A C39 C44 66.1(4) . . . . ?
C45 P2A C39 C40 112.8(4) . . . . ?
C51 P2A C39 C40 2.0(4) . . . . ?
Pd2A P2A C39 C40 -118.8(3) . . . . ?
C44 C39 C40 C41 2.5(6) . . . . ?
P2A C39 C40 C41 -172.5(4) . . . . ?
C39 C40 C41 C42 -0.3(8) . . . . ?
C40 C41 C42 C43 -2.6(9) . . . . ?
C41 C42 C43 C44 3.2(9) . . . . ?
C40 C39 C44 C43 -1.9(6) . . . . ?
P2A C39 C44 C43 173.5(4) . . . . ?
C42 C43 C44 C39 -1.0(8) . . . . ?
C39 P2A C45 C50 140.8(4) . . . . ?
C51 P2A C45 C50 -110.2(4) . . . . ?
Pd2A P2A C45 C50 10.0(4) . . . . ?
C39 P2A C45 C46 -36.8(4) . . . . ?
C51 P2A C45 C46 72.2(4) . . . . ?
Pd2A P2A C45 C46 -167.6(3) . . . . ?
C50 C45 C46 C47 1.9(7) . . . . ?
P2A C45 C46 C47 179.5(3) . . . . ?
C45 C46 C47 C48 -0.8(7) . . . . ?
C46 C47 C48 C49 -0.1(8) . . . . ?
C47 C48 C49 C50 -0.2(8) . . . . ?
C46 C45 C50 C49 -2.2(7) . . . . ?
P2A C45 C50 C49 -179.8(4) . . . . ?
C48 C49 C50 C45 1.4(8) . . . . ?
C39 P2A C51 C52 108.0(4) . . . . ?
C45 P2A C51 C52 1.4(4) . . . . ?
Pd2A P2A C51 C52 -123.8(3) . . . . ?
C39 P2A C51 C56 -76.8(4) . . . . ?
C45 P2A C51 C56 176.5(3) . . . . ?
Pd2A P2A C51 C56 51.4(4) . . . . ?
C56 C51 C52 C53 2.5(7) . . . . ?
P2A C51 C52 C53 177.6(4) . . . . ?
C51 C52 C53 C54 -2.5(8) . . . . ?
C52 C53 C54 C55 1.5(8) . . . . ?
C53 C54 C55 C56 -0.6(8) . . . . ?
C54 C55 C56 C51 0.7(8) . . . . ?
C52 C51 C56 C55 -1.7(7) . . . . ?
P2A C51 C56 C55 -177.1(4) . . . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 999933'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H31 N4 O P Pd S2 Sn'
_chemical_formula_sum            'C39 H31 N4 O P Pd S2 Sn'
_chemical_formula_weight         891.86

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_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'
'-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                   13.2982(3)
_cell_length_b                   16.9219(4)
_cell_length_c                   32.2817(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7264.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    85201
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.37

_exptl_crystal_description       piece
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7029
_exptl_absorpt_correction_T_max  0.8766
_exptl_absorpt_process_details   xshape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            97301
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         30.00
_reflns_number_total             10588
_reflns_number_gt                8897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0181P)²+5.2979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10588
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0502
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.109552(8) 0.063896(7) 0.189783(3) 0.02031(3) Uani 1 1 d . . .
Pd1 Pd -0.031889(9) 0.096730(8) 0.141113(4) 0.02117(3) Uani 1 1 d . . .
S1 S -0.07938(3) 0.19427(3) 0.187235(16) 0.03133(10) Uani 1 1 d . . .
S2 S 0.02472(4) -0.00308(3) 0.099080(14) 0.02918(9) Uani 1 1 d . . .
P1 P -0.14220(3) 0.14161(3) 0.088105(15) 0.02550(9) Uani 1 1 d . . .
N1 N 0.10720(11) 0.18562(9) 0.22214(5) 0.0238(3) Uani 1 1 d . . .
N2 N 0.14497(12) -0.05850(9) 0.16074(5) 0.0257(3) Uani 1 1 d . . .
N3 N 0.24291(11) 0.09712(9) 0.15257(5) 0.0268(3) Uani 1 1 d . . .
N4 N 0.24177(11) 0.04110(9) 0.22886(4) 0.0237(3) Uani 1 1 d . . .
O1 O 0.05074(9) 0.00756(8) 0.24345(4) 0.0281(3) Uani 1 1 d . . .
C1 C 0.01908(13) 0.22500(10) 0.21921(5) 0.0250(3) Uani 1 1 d . . .
C2 C 0.00491(16) 0.29560(11) 0.24166(6) 0.0325(4) Uani 1 1 d . . .
H2 H -0.0584 0.3216 0.2410 0.039 Uiso 1 1 calc R . .
C3 C 0.08234(17) 0.32690(12) 0.26450(7) 0.0369(4) Uani 1 1 d . . .
H3 H 0.0733 0.3750 0.2792 0.044 Uiso 1 1 calc R . .
C4 C 0.17431(16) 0.28755(12) 0.26597(6) 0.0332(4) Uani 1 1 d . . .
H4 H 0.2295 0.3090 0.2809 0.040 Uiso 1 1 calc R . .
C5 C 0.18321(14) 0.21693(11) 0.24525(6) 0.0287(4) Uani 1 1 d . . .
H5 H 0.2449 0.1888 0.2471 0.034 Uiso 1 1 calc R . .
C6 C 0.11414(13) -0.06541(10) 0.12116(6) 0.0250(3) Uani 1 1 d . . .
C7 C 0.15176(16) -0.12678(12) 0.09596(6) 0.0345(4) Uani 1 1 d . . .
H7 H 0.1331 -0.1298 0.0676 0.041 Uiso 1 1 calc R . .
C8 C 0.21529(17) -0.18198(12) 0.11263(7) 0.0407(5) Uani 1 1 d . . .
H8 H 0.2404 -0.2238 0.0959 0.049 Uiso 1 1 calc R . .
C9 C 0.24304(19) -0.17674(13) 0.15413(8) 0.0447(5) Uani 1 1 d . . .
H9 H 0.2855 -0.2153 0.1664 0.054 Uiso 1 1 calc R . .
C10 C 0.20722(17) -0.11408(12) 0.17672(7) 0.0372(5) Uani 1 1 d . . .
H10 H 0.2270 -0.1095 0.2049 0.045 Uiso 1 1 calc R . .
C11 C -0.25174(14) 0.19842(11) 0.10410(6) 0.0306(4) Uani 1 1 d . . .
C12 C -0.28338(17) 0.26621(13) 0.08299(7) 0.0416(5) Uani 1 1 d . . .
H12 H -0.2455 0.2857 0.0602 0.050 Uiso 1 1 calc R . .
C13 C -0.3703(2) 0.30496(16) 0.09546(9) 0.0553(7) Uani 1 1 d . . .
H13 H -0.3918 0.3510 0.0812 0.066 Uiso 1 1 calc R . .
C14 C -0.42568(19) 0.27698(17) 0.12844(9) 0.0575(8) Uani 1 1 d . . .
H14 H -0.4854 0.3036 0.1366 0.069 Uiso 1 1 calc R . .
C15 C -0.39488(17) 0.21036(16) 0.14977(8) 0.0472(6) Uani 1 1 d . . .
H15 H -0.4334 0.1912 0.1724 0.057 Uiso 1 1 calc R . .
C16 C -0.30726(15) 0.17155(13) 0.13789(7) 0.0358(4) Uani 1 1 d . . .
H16 H -0.2852 0.1265 0.1529 0.043 Uiso 1 1 calc R . .
C17 C -0.19554(15) 0.06576(12) 0.05393(6) 0.0300(4) Uani 1 1 d . . .
C18 C -0.29293(17) 0.03774(14) 0.06032(7) 0.0396(5) Uani 1 1 d . . .
H18 H -0.3344 0.0617 0.0807 0.048 Uiso 1 1 calc R . .
C19 C -0.3296(2) -0.02510(16) 0.03703(8) 0.0523(6) Uani 1 1 d . . .
H19 H -0.3959 -0.0440 0.0417 0.063 Uiso 1 1 calc R . .
C20 C -0.2701(2) -0.06026(16) 0.00707(8) 0.0546(7) Uani 1 1 d . . .
H20 H -0.2956 -0.1032 -0.0088 0.066 Uiso 1 1 calc R . .
C21 C -0.1739(2) -0.03299(15) 0.00020(7) 0.0499(6) Uani 1 1 d . . .
H21 H -0.1332 -0.0569 -0.0205 0.060 Uiso 1 1 calc R . .
C22 C -0.13618(18) 0.02947(13) 0.02351(7) 0.0387(5) Uani 1 1 d . . .
H22 H -0.0696 0.0477 0.0188 0.046 Uiso 1 1 calc R . .
C23 C -0.07277(16) 0.20852(13) 0.05398(7) 0.0361(4) Uani 1 1 d . . .
C24 C -0.0927(2) 0.21561(15) 0.01178(7) 0.0494(6) Uani 1 1 d . . .
H24 H -0.1447 0.1848 -0.0003 0.059 Uiso 1 1 calc R . .
C25 C -0.0378(3) 0.26702(17) -0.01266(9) 0.0663(9) Uani 1 1 d . . .
H25 H -0.0508 0.2703 -0.0415 0.080 Uiso 1 1 calc R . .
C26 C 0.0354(2) 0.3131(2) 0.00485(12) 0.0774(11) Uani 1 1 d . . .
H26 H 0.0736 0.3479 -0.0120 0.093 Uiso 1 1 calc R . .
C27 C 0.0540(2) 0.3093(2) 0.04693(13) 0.0861(12) Uani 1 1 d . . .
H27 H 0.1030 0.3429 0.0590 0.103 Uiso 1 1 calc R . .
C28 C 0.0008(2) 0.25595(18) 0.07172(10) 0.0631(8) Uani 1 1 d . . .
H28 H 0.0148 0.2522 0.1005 0.076 Uiso 1 1 calc R . .
C29 C 0.26150(16) 0.11037(12) 0.11212(6) 0.0343(4) Uani 1 1 d . . .
H29 H 0.2120 0.1237 0.0921 0.041 Uiso 1 1 calc R . .
C30 C 0.36419(17) 0.10175(15) 0.10388(8) 0.0456(5) Uani 1 1 d . . .
H30 H 0.3963 0.1082 0.0778 0.055 Uiso 1 1 calc R . .
C31 C 0.41019(16) 0.08194(15) 0.14100(8) 0.0428(5) Uani 1 1 d . . .
H31 H 0.4798 0.0724 0.1453 0.051 Uiso 1 1 calc R . .
C32 C 0.33394(13) 0.07865(12) 0.17100(6) 0.0303(4) Uani 1 1 d . . .
C33 C 0.33075(13) 0.05089(11) 0.21228(6) 0.0286(4) Uani 1 1 d . . .
H33 H 0.3905 0.0398 0.2273 0.034 Uiso 1 1 calc R . .
C34 C 0.22011(13) 0.00930(10) 0.26808(5) 0.0235(3) Uani 1 1 d . . .
C35 C 0.29021(14) -0.00657(11) 0.29918(6) 0.0281(4) Uani 1 1 d . . .
H35 H 0.3588 0.0072 0.2954 0.034 Uiso 1 1 calc R . .
C36 C 0.25952(16) -0.04256(12) 0.33571(6) 0.0338(4) Uani 1 1 d . . .
H36 H 0.3070 -0.0534 0.3570 0.041 Uiso 1 1 calc R . .
C37 C 0.15940(17) -0.06253(13) 0.34099(6) 0.0359(4) Uani 1 1 d . . .
H37 H 0.1390 -0.0884 0.3657 0.043 Uiso 1 1 calc R . .
C38 C 0.08787(15) -0.04540(12) 0.31070(6) 0.0314(4) Uani 1 1 d . . .
H38 H 0.0193 -0.0586 0.3152 0.038 Uiso 1 1 calc R . .
C39 C 0.11707(13) -0.00868(10) 0.27367(5) 0.0240(3) 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
Sn1 O1 2.1264(12) . ?
Sn1 N4 2.1981(14) . ?
Sn1 N3 2.2146(15) . ?
Sn1 N1 2.3098(15) . ?
Sn1 N2 2.3217(15) . ?
Sn1 Pd1 2.51298(17) . ?
Pd1 S2 2.2936(5) . ?
Pd1 S1 2.3108(5) . ?
Pd1 P1 2.3785(5) . ?
S1 C1 1.7465(18) . ?
S2 C6 1.7420(18) . ?
P1 C11 1.820(2) . ?
P1 C23 1.830(2) . ?
P1 C17 1.835(2) . ?
N1 C1 1.351(2) . ?
N1 C5 1.363(2) . ?
N2 C6 1.347(2) . ?
N2 C10 1.355(2) . ?
N3 C29 1.348(2) . ?
N3 C32 1.385(2) . ?
N4 C33 1.309(2) . ?
N4 C34 1.405(2) . ?
O1 C39 1.344(2) . ?
C1 C2 1.410(3) . ?
C2 C3 1.373(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.411(3) . ?
C7 C8 1.370(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.393(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C22 1.402(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.389(3) . ?
C23 C24 1.393(3) . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.399(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.403(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.413(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(2) . ?
C34 C39 1.415(2) . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.402(3) . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 N4 75.40(5) . . ?
O1 Sn1 N3 148.24(5) . . ?
N4 Sn1 N3 73.46(6) . . ?
O1 Sn1 N1 91.51(5) . . ?
N4 Sn1 N1 84.71(5) . . ?
N3 Sn1 N1 91.70(6) . . ?
O1 Sn1 N2 90.21(5) . . ?
N4 Sn1 N2 85.00(5) . . ?
N3 Sn1 N2 81.08(6) . . ?
N1 Sn1 N2 168.79(5) . . ?
O1 Sn1 Pd1 109.46(3) . . ?
N4 Sn1 Pd1 175.09(4) . . ?
N3 Sn1 Pd1 101.78(4) . . ?
N1 Sn1 Pd1 94.33(4) . . ?
N2 Sn1 Pd1 95.54(4) . . ?
S2 Pd1 S1 175.455(17) . . ?
S2 Pd1 P1 90.686(17) . . ?
S1 Pd1 P1 93.837(17) . . ?
S2 Pd1 Sn1 87.787(12) . . ?
S1 Pd1 Sn1 87.687(12) . . ?
P1 Pd1 Sn1 169.131(13) . . ?
C1 S1 Pd1 112.87(6) . . ?
C6 S2 Pd1 115.33(6) . . ?
C11 P1 C23 104.35(10) . . ?
C11 P1 C17 103.34(9) . . ?
C23 P1 C17 105.42(10) . . ?
C11 P1 Pd1 117.27(6) . . ?
C23 P1 Pd1 108.63(7) . . ?
C17 P1 Pd1 116.59(6) . . ?
C1 N1 C5 119.31(15) . . ?
C1 N1 Sn1 114.82(11) . . ?
C5 N1 Sn1 125.73(12) . . ?
C6 N2 C10 119.13(16) . . ?
C6 N2 Sn1 113.50(11) . . ?
C10 N2 Sn1 126.11(13) . . ?
C29 N3 C32 107.07(16) . . ?
C29 N3 Sn1 135.61(13) . . ?
C32 N3 Sn1 114.18(12) . . ?
C33 N4 C34 127.02(15) . . ?
C33 N4 Sn1 117.77(12) . . ?
C34 N4 Sn1 114.85(11) . . ?
C39 O1 Sn1 116.22(11) . . ?
N1 C1 C2 119.85(16) . . ?
N1 C1 S1 123.00(13) . . ?
C2 C1 S1 117.13(14) . . ?
C3 C2 C1 120.18(18) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.49(18) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.33(18) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.69(18) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 C7 120.20(17) . . ?
N2 C6 S2 122.91(13) . . ?
C7 C6 S2 116.85(14) . . ?
C8 C7 C6 119.62(19) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.87(19) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C16 C11 C12 119.31(19) . . ?
C16 C11 P1 118.28(15) . . ?
C12 C11 P1 122.38(17) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 C22 118.53(19) . . ?
C18 C17 P1 120.52(16) . . ?
C22 C17 P1 120.67(16) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C28 C23 C24 119.2(2) . . ?
C28 C23 P1 117.69(18) . . ?
C24 C23 P1 123.08(18) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.6(3) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N3 C29 C30 110.23(19) . . ?
N3 C29 H29 124.9 . . ?
C30 C29 H29 124.9 . . ?
C31 C30 C29 106.96(19) . . ?
C31 C30 H30 126.5 . . ?
C29 C30 H30 126.5 . . ?
C30 C31 C32 106.70(19) . . ?
C30 C31 H31 126.7 . . ?
C32 C31 H31 126.7 . . ?
N3 C32 C31 109.03(18) . . ?
N3 C32 C33 116.99(16) . . ?
C31 C32 C33 133.28(19) . . ?
N4 C33 C32 117.05(16) . . ?
N4 C33 H33 121.5 . . ?
C32 C33 H33 121.5 . . ?
C35 C34 N4 125.78(16) . . ?
C35 C34 C39 120.89(17) . . ?
N4 C34 C39 113.31(15) . . ?
C36 C35 C34 119.93(18) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 119.62(18) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.26(19) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C39 120.07(19) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
O1 C39 C38 121.87(16) . . ?
O1 C39 C34 119.94(15) . . ?
C38 C39 C34 118.17(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Sn1 Pd1 S2 -107.63(4) . . . . ?
N3 Sn1 Pd1 S2 66.57(4) . . . . ?
N1 Sn1 Pd1 S2 159.22(4) . . . . ?
N2 Sn1 Pd1 S2 -15.45(4) . . . . ?
O1 Sn1 Pd1 S1 71.96(4) . . . . ?
N3 Sn1 Pd1 S1 -113.83(4) . . . . ?
N1 Sn1 Pd1 S1 -21.18(4) . . . . ?
N2 Sn1 Pd1 S1 164.15(4) . . . . ?
O1 Sn1 Pd1 P1 170.28(8) . . . . ?
N3 Sn1 Pd1 P1 -15.51(8) . . . . ?
N1 Sn1 Pd1 P1 77.14(8) . . . . ?
N2 Sn1 Pd1 P1 -97.53(8) . . . . ?
P1 Pd1 S1 C1 -146.48(7) . . . . ?
Sn1 Pd1 S1 C1 22.74(7) . . . . ?
P1 Pd1 S2 C6 -178.97(7) . . . . ?
Sn1 Pd1 S2 C6 11.80(7) . . . . ?
S2 Pd1 P1 C11 156.32(7) . . . . ?
S1 Pd1 P1 C11 -24.12(8) . . . . ?
Sn1 Pd1 P1 C11 -121.86(9) . . . . ?
S2 Pd1 P1 C23 -85.76(8) . . . . ?
S1 Pd1 P1 C23 93.79(8) . . . . ?
Sn1 Pd1 P1 C23 -3.95(12) . . . . ?
S2 Pd1 P1 C17 33.08(8) . . . . ?
S1 Pd1 P1 C17 -147.36(8) . . . . ?
Sn1 Pd1 P1 C17 114.89(10) . . . . ?
O1 Sn1 N1 C1 -86.73(12) . . . . ?
N4 Sn1 N1 C1 -161.91(13) . . . . ?
N3 Sn1 N1 C1 124.87(13) . . . . ?
N2 Sn1 N1 C1 174.5(2) . . . . ?
Pd1 Sn1 N1 C1 22.92(12) . . . . ?
O1 Sn1 N1 C5 88.98(15) . . . . ?
N4 Sn1 N1 C5 13.80(15) . . . . ?
N3 Sn1 N1 C5 -59.42(15) . . . . ?
N2 Sn1 N1 C5 -9.8(4) . . . . ?
Pd1 Sn1 N1 C5 -161.37(14) . . . . ?
O1 Sn1 N2 C6 132.58(12) . . . . ?
N4 Sn1 N2 C6 -152.10(13) . . . . ?
N3 Sn1 N2 C6 -78.09(12) . . . . ?
N1 Sn1 N2 C6 -128.5(3) . . . . ?
Pd1 Sn1 N2 C6 23.00(12) . . . . ?
O1 Sn1 N2 C10 -60.41(17) . . . . ?
N4 Sn1 N2 C10 14.91(17) . . . . ?
N3 Sn1 N2 C10 88.92(17) . . . . ?
N1 Sn1 N2 C10 38.5(4) . . . . ?
Pd1 Sn1 N2 C10 -170.00(16) . . . . ?
O1 Sn1 N3 C29 151.55(17) . . . . ?
N4 Sn1 N3 C29 163.2(2) . . . . ?
N1 Sn1 N3 C29 -112.81(19) . . . . ?
N2 Sn1 N3 C29 75.82(19) . . . . ?
Pd1 Sn1 N3 C29 -18.03(19) . . . . ?
O1 Sn1 N3 C32 -5.2(2) . . . . ?
N4 Sn1 N3 C32 6.45(13) . . . . ?
N1 Sn1 N3 C32 90.42(13) . . . . ?
N2 Sn1 N3 C32 -80.95(13) . . . . ?
Pd1 Sn1 N3 C32 -174.80(12) . . . . ?
O1 Sn1 N4 C33 168.75(15) . . . . ?
N3 Sn1 N4 C33 -4.94(13) . . . . ?
N1 Sn1 N4 C33 -98.30(14) . . . . ?
N2 Sn1 N4 C33 77.22(14) . . . . ?
O1 Sn1 N4 C34 -4.85(11) . . . . ?
N3 Sn1 N4 C34 -178.54(13) . . . . ?
N1 Sn1 N4 C34 88.10(12) . . . . ?
N2 Sn1 N4 C34 -96.37(12) . . . . ?
N4 Sn1 O1 C39 3.68(12) . . . . ?
N3 Sn1 O1 C39 15.24(18) . . . . ?
N1 Sn1 O1 C39 -80.45(12) . . . . ?
N2 Sn1 O1 C39 88.47(13) . . . . ?
Pd1 Sn1 O1 C39 -175.58(11) . . . . ?
C5 N1 C1 C2 -3.2(3) . . . . ?
Sn1 N1 C1 C2 172.76(14) . . . . ?
C5 N1 C1 S1 174.78(14) . . . . ?
Sn1 N1 C1 S1 -9.22(19) . . . . ?
Pd1 S1 C1 N1 -12.06(17) . . . . ?
Pd1 S1 C1 C2 166.01(13) . . . . ?
N1 C1 C2 C3 3.9(3) . . . . ?
S1 C1 C2 C3 -174.22(16) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C1 N1 C5 C4 0.0(3) . . . . ?
Sn1 N1 C5 C4 -175.54(14) . . . . ?
C3 C4 C5 N1 2.6(3) . . . . ?
C10 N2 C6 C7 -4.3(3) . . . . ?
Sn1 N2 C6 C7 163.72(14) . . . . ?
C10 N2 C6 S2 173.49(16) . . . . ?
Sn1 N2 C6 S2 -18.51(18) . . . . ?
Pd1 S2 C6 N2 3.09(17) . . . . ?
Pd1 S2 C6 C7 -179.08(13) . . . . ?
N2 C6 C7 C8 3.8(3) . . . . ?
S2 C6 C7 C8 -174.14(17) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C6 N2 C10 C9 1.7(3) . . . . ?
Sn1 N2 C10 C9 -164.60(18) . . . . ?
C8 C9 C10 N2 1.4(4) . . . . ?
C23 P1 C11 C16 -164.76(16) . . . . ?
C17 P1 C11 C16 85.20(17) . . . . ?
Pd1 P1 C11 C16 -44.57(17) . . . . ?
C23 P1 C11 C12 17.19(19) . . . . ?
C17 P1 C11 C12 -92.85(18) . . . . ?
Pd1 P1 C11 C12 137.39(15) . . . . ?
C16 C11 C12 C13 -1.1(3) . . . . ?
P1 C11 C12 C13 176.93(17) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C11 -1.4(3) . . . . ?
C12 C11 C16 C15 1.9(3) . . . . ?
P1 C11 C16 C15 -176.24(16) . . . . ?
C11 P1 C17 C18 -30.42(19) . . . . ?
C23 P1 C17 C18 -139.67(17) . . . . ?
Pd1 P1 C17 C18 99.76(16) . . . . ?
C11 P1 C17 C22 155.78(17) . . . . ?
C23 P1 C17 C22 46.53(18) . . . . ?
Pd1 P1 C17 C22 -74.04(17) . . . . ?
C22 C17 C18 C19 0.3(3) . . . . ?
P1 C17 C18 C19 -173.63(18) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C18 C17 C22 C21 0.1(3) . . . . ?
P1 C17 C22 C21 174.05(18) . . . . ?
C11 P1 C23 C28 91.7(2) . . . . ?
C17 P1 C23 C28 -159.7(2) . . . . ?
Pd1 P1 C23 C28 -34.1(2) . . . . ?
C11 P1 C23 C24 -86.0(2) . . . . ?
C17 P1 C23 C24 22.5(2) . . . . ?
Pd1 P1 C23 C24 148.12(18) . . . . ?
C28 C23 C24 C25 2.4(4) . . . . ?
P1 C23 C24 C25 -179.9(2) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
C24 C25 C26 C27 -0.8(5) . . . . ?
C25 C26 C27 C28 2.5(6) . . . . ?
C24 C23 C28 C27 -0.6(4) . . . . ?
P1 C23 C28 C27 -178.5(3) . . . . ?
C26 C27 C28 C23 -1.8(5) . . . . ?
C32 N3 C29 C30 -0.8(2) . . . . ?
Sn1 N3 C29 C30 -158.64(16) . . . . ?
N3 C29 C30 C31 0.3(3) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C29 N3 C32 C31 0.9(2) . . . . ?
Sn1 N3 C32 C31 164.13(15) . . . . ?
C29 N3 C32 C33 -170.82(18) . . . . ?
Sn1 N3 C32 C33 -7.6(2) . . . . ?
C30 C31 C32 N3 -0.7(3) . . . . ?
C30 C31 C32 C33 169.1(2) . . . . ?
C34 N4 C33 C32 175.34(17) . . . . ?
Sn1 N4 C33 C32 2.6(2) . . . . ?
N3 C32 C33 N4 3.5(3) . . . . ?
C31 C32 C33 N4 -165.8(2) . . . . ?
C33 N4 C34 C35 10.5(3) . . . . ?
Sn1 N4 C34 C35 -176.59(14) . . . . ?
C33 N4 C34 C39 -167.61(17) . . . . ?
Sn1 N4 C34 C39 5.29(18) . . . . ?
N4 C34 C35 C36 -176.10(17) . . . . ?
C39 C34 C35 C36 1.9(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C38 -1.7(3) . . . . ?
C36 C37 C38 C39 1.3(3) . . . . ?
Sn1 O1 C39 C38 179.72(14) . . . . ?
Sn1 O1 C39 C34 -2.1(2) . . . . ?
C37 C38 C39 O1 178.83(18) . . . . ?
C37 C38 C39 C34 0.6(3) . . . . ?
C35 C34 C39 O1 179.56(16) . . . . ?
N4 C34 C39 O1 -2.2(2) . . . . ?
C35 C34 C39 C38 -2.2(3) . . . . ?
N4 C34 C39 C38 176.01(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_Ni2bztzS4
_database_code_depnum_ccdc_archive 'CCDC 999934'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H16 N4 Ni2 S8'
_chemical_formula_sum            'C28 H16 N4 Ni2 S8'
_chemical_formula_weight         782.35

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  -P2ac2ab

loop_
_symmetry_equiv_pos_as_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'
'-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                   14.8803(4)
_cell_length_b                   16.4815(4)
_cell_length_c                   24.0587(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5900.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32159
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      25.20

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3168
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7288
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_process_details   XShape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40361
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5195
_reflns_number_gt                3899
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+2.2428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00110(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5195
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.71976(3) 0.11719(3) 0.38165(2) 0.01919(13) Uani 1 1 d . . .
Ni2 Ni 0.87267(3) 0.10844(3) 0.43078(2) 0.01738(13) Uani 1 1 d . . .
S1 S 0.66960(6) 0.20944(6) 0.44176(4) 0.0235(2) Uani 1 1 d . . .
S2 S 0.72178(6) 0.24707(6) 0.55796(4) 0.0258(2) Uani 1 1 d . . .
S3 S 0.76446(6) 0.02391(6) 0.32025(4) 0.0251(2) Uani 1 1 d . . .
S4 S 0.94485(6) -0.01019(6) 0.27219(4) 0.0270(2) Uani 1 1 d . . .
S5 S 0.83587(6) -0.01405(6) 0.46484(4) 0.0220(2) Uani 1 1 d . . .
S6 S 0.66122(6) -0.10197(6) 0.47863(5) 0.0248(2) Uani 1 1 d . . .
S7 S 0.91398(6) 0.22900(6) 0.39631(4) 0.0219(2) Uani 1 1 d . . .
S8 S 0.85239(6) 0.32143(6) 0.29655(5) 0.0326(3) Uani 1 1 d . . .
N1 N 0.82336(19) 0.16112(18) 0.49405(14) 0.0213(7) Uani 1 1 d . . .
N2 N 0.92556(18) 0.05851(18) 0.36793(14) 0.0198(7) Uani 1 1 d . . .
N3 N 0.67312(18) 0.03262(19) 0.42549(14) 0.0208(7) Uani 1 1 d . . .
N4 N 0.76313(19) 0.20040(19) 0.33550(14) 0.0214(7) Uani 1 1 d . . .
C1 C 0.7450(2) 0.1990(2) 0.49502(17) 0.0223(8) Uani 1 1 d . . .
C2 C 0.8714(2) 0.1709(2) 0.54384(16) 0.0213(8) Uani 1 1 d . . .
C3 C 0.9560(2) 0.1396(2) 0.55517(17) 0.0244(9) Uani 1 1 d . . .
H3 H 0.9859 0.1062 0.5288 0.029 Uiso 1 1 calc R . .
C4 C 0.9964(3) 0.1580(3) 0.60590(18) 0.0303(10) Uani 1 1 d . . .
H4 H 1.0547 0.1376 0.6139 0.036 Uiso 1 1 calc R . .
C5 C 0.9525(3) 0.2058(3) 0.64475(19) 0.0321(10) Uani 1 1 d . . .
H5 H 0.9807 0.2172 0.6793 0.039 Uiso 1 1 calc R . .
C6 C 0.8669(3) 0.2374(3) 0.63369(18) 0.0323(10) Uani 1 1 d . . .
H6 H 0.8371 0.2708 0.6600 0.039 Uiso 1 1 calc R . .
C7 C 0.8273(2) 0.2187(2) 0.58382(17) 0.0255(9) Uani 1 1 d . . .
C8 C 0.8787(2) 0.0289(2) 0.32580(17) 0.0218(8) Uani 1 1 d . . .
C9 C 1.0184(2) 0.0507(2) 0.35980(17) 0.0193(8) Uani 1 1 d . . .
C10 C 1.0838(2) 0.0749(2) 0.39686(17) 0.0220(8) Uani 1 1 d . . .
H10 H 1.0685 0.0999 0.4311 0.026 Uiso 1 1 calc R . .
C11 C 1.1736(2) 0.0613(2) 0.38226(18) 0.0256(9) Uani 1 1 d . . .
H11 H 1.2200 0.0757 0.4076 0.031 Uiso 1 1 calc R . .
C12 C 1.1959(2) 0.0272(3) 0.33178(19) 0.0309(10) Uani 1 1 d . . .
H12 H 1.2574 0.0209 0.3221 0.037 Uiso 1 1 calc R . .
C13 C 1.1298(3) 0.0019(3) 0.29463(18) 0.0290(9) Uani 1 1 d . . .
H13 H 1.1453 -0.0227 0.2602 0.035 Uiso 1 1 calc R . .
C14 C 1.0412(2) 0.0137(2) 0.30926(17) 0.0232(9) Uani 1 1 d . . .
C15 C 0.7224(2) -0.0193(2) 0.45385(16) 0.0203(8) Uani 1 1 d . . .
C16 C 0.5824(2) 0.0103(2) 0.42273(17) 0.0225(8) Uani 1 1 d . . .
C17 C 0.5147(2) 0.0539(2) 0.39615(18) 0.0254(9) Uani 1 1 d . . .
H17 H 0.5275 0.1039 0.3782 0.030 Uiso 1 1 calc R . .
C18 C 0.4283(2) 0.0225(3) 0.39652(19) 0.0295(10) Uani 1 1 d . . .
H18 H 0.3816 0.0509 0.3780 0.035 Uiso 1 1 calc R . .
C19 C 0.4088(2) -0.0508(2) 0.42400(18) 0.0265(9) Uani 1 1 d . . .
H19 H 0.3489 -0.0707 0.4244 0.032 Uiso 1 1 calc R . .
C20 C 0.4763(2) -0.0944(2) 0.45059(18) 0.0257(9) Uani 1 1 d . . .
H20 H 0.4636 -0.1441 0.4690 0.031 Uiso 1 1 calc R . .
C21 C 0.5635(2) -0.0628(2) 0.44939(18) 0.0235(9) Uani 1 1 d . . .
C22 C 0.8367(2) 0.2429(2) 0.34422(17) 0.0222(8) Uani 1 1 d . . .
C23 C 0.7145(2) 0.2286(2) 0.28966(16) 0.0236(9) Uani 1 1 d . . .
C24 C 0.6339(2) 0.1951(3) 0.26989(18) 0.0271(9) Uani 1 1 d . . .
H24 H 0.6074 0.1496 0.2878 0.033 Uiso 1 1 calc R . .
C25 C 0.5936(3) 0.2297(3) 0.22366(18) 0.0296(9) Uani 1 1 d . . .
H25 H 0.5404 0.2064 0.2089 0.036 Uiso 1 1 calc R . .
C26 C 0.6304(3) 0.2985(3) 0.19858(18) 0.0305(10) Uani 1 1 d . . .
H26 H 0.6004 0.3229 0.1680 0.037 Uiso 1 1 calc R . .
C27 C 0.7096(3) 0.3313(3) 0.21781(19) 0.0349(10) Uani 1 1 d . . .
H27 H 0.7355 0.3771 0.2000 0.042 Uiso 1 1 calc R . .
C28 C 0.7514(2) 0.2963(2) 0.26379(18) 0.0285(9) 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
Ni1 N4 1.879(3) . ?
Ni1 N3 1.881(3) . ?
Ni1 S1 2.2271(11) . ?
Ni1 S3 2.2335(11) . ?
Ni1 Ni2 2.5681(6) . ?
Ni2 N2 1.893(3) . ?
Ni2 N1 1.900(3) . ?
Ni2 S7 2.2390(10) . ?
Ni2 S5 2.2466(10) . ?
S1 C1 1.711(4) . ?
S2 C1 1.743(4) . ?
S2 C7 1.752(4) . ?
S3 C8 1.706(4) . ?
S4 C14 1.733(4) . ?
S4 C8 1.746(4) . ?
S5 C15 1.711(3) . ?
S6 C21 1.739(4) . ?
S6 C15 1.744(4) . ?
S7 C22 1.717(4) . ?
S8 C22 1.745(4) . ?
S8 C28 1.747(4) . ?
N1 C1 1.323(5) . ?
N1 C2 1.405(5) . ?
N2 C8 1.324(5) . ?
N2 C9 1.401(4) . ?
N3 C15 1.318(5) . ?
N3 C16 1.401(4) . ?
N4 C22 1.316(5) . ?
N4 C23 1.398(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.406(6) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(6) . ?
C6 H6 0.9500 . ?
C9 C10 1.379(5) . ?
C9 C14 1.403(6) . ?
C10 C11 1.400(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C16 C17 1.393(5) . ?
C16 C21 1.393(6) . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(5) . ?
C20 H20 0.9500 . ?
C23 C28 1.391(6) . ?
C23 C24 1.404(5) . ?
C24 C25 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(6) . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni1 N3 177.64(14) . . ?
N4 Ni1 S1 90.03(10) . . ?
N3 Ni1 S1 91.04(10) . . ?
N4 Ni1 S3 90.53(10) . . ?
N3 Ni1 S3 88.32(10) . . ?
S1 Ni1 S3 177.73(4) . . ?
N4 Ni1 Ni2 90.50(9) . . ?
N3 Ni1 Ni2 91.56(9) . . ?
S1 Ni1 Ni2 92.09(3) . . ?
S3 Ni1 Ni2 90.11(3) . . ?
N2 Ni2 N1 177.88(13) . . ?
N2 Ni2 S7 88.62(10) . . ?
N1 Ni2 S7 89.84(10) . . ?
N2 Ni2 S5 90.11(10) . . ?
N1 Ni2 S5 91.39(10) . . ?
S7 Ni2 S5 178.10(4) . . ?
N2 Ni2 Ni1 91.44(9) . . ?
N1 Ni2 Ni1 90.05(9) . . ?
S7 Ni2 Ni1 91.32(3) . . ?
S5 Ni2 Ni1 90.13(3) . . ?
C1 S1 Ni1 101.42(13) . . ?
C1 S2 C7 90.56(19) . . ?
C8 S3 Ni1 102.23(14) . . ?
C14 S4 C8 90.17(18) . . ?
C15 S5 Ni2 103.28(13) . . ?
C21 S6 C15 90.50(17) . . ?
C22 S7 Ni2 101.81(13) . . ?
C22 S8 C28 90.31(19) . . ?
C1 N1 C2 112.3(3) . . ?
C1 N1 Ni2 124.8(3) . . ?
C2 N1 Ni2 122.6(2) . . ?
C8 N2 C9 112.3(3) . . ?
C8 N2 Ni2 123.6(2) . . ?
C9 N2 Ni2 124.1(2) . . ?
C15 N3 C16 113.0(3) . . ?
C15 N3 Ni1 124.5(2) . . ?
C16 N3 Ni1 121.6(3) . . ?
C22 N4 C23 112.3(3) . . ?
C22 N4 Ni1 125.4(3) . . ?
C23 N4 Ni1 122.1(2) . . ?
N1 C1 S1 127.7(3) . . ?
N1 C1 S2 113.8(3) . . ?
S1 C1 S2 118.4(2) . . ?
C3 C2 N1 125.9(4) . . ?
C3 C2 C7 119.9(4) . . ?
N1 C2 C7 114.2(3) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.2(4) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C2 121.6(4) . . ?
C6 C7 S2 129.5(3) . . ?
C2 C7 S2 109.0(3) . . ?
N2 C8 S3 127.0(3) . . ?
N2 C8 S4 113.8(3) . . ?
S3 C8 S4 119.1(2) . . ?
C10 C9 N2 125.4(4) . . ?
C10 C9 C14 121.0(3) . . ?
N2 C9 C14 113.6(3) . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 118.0(4) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 S4 128.9(3) . . ?
C9 C14 S4 110.2(3) . . ?
N3 C15 S5 126.6(3) . . ?
N3 C15 S6 113.2(2) . . ?
S5 C15 S6 120.1(2) . . ?
C17 C16 C21 120.8(3) . . ?
C17 C16 N3 125.6(4) . . ?
C21 C16 N3 113.6(3) . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 117.9(4) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C16 C21 C20 121.2(3) . . ?
C16 C21 S6 109.8(3) . . ?
C20 C21 S6 129.0(3) . . ?
N4 C22 S7 127.1(3) . . ?
N4 C22 S8 113.7(3) . . ?
S7 C22 S8 119.3(2) . . ?
C28 C23 N4 114.6(3) . . ?
C28 C23 C24 120.1(4) . . ?
N4 C23 C24 125.3(4) . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 120.8(4) . . ?
C23 C28 S8 109.1(3) . . ?
C27 C28 S8 130.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Ni1 Ni2 N2 -72.68(13) . . . . ?
N3 Ni1 Ni2 N2 106.18(13) . . . . ?
S1 Ni1 Ni2 N2 -162.73(10) . . . . ?
S3 Ni1 Ni2 N2 17.86(10) . . . . ?
N4 Ni1 Ni2 N1 105.82(13) . . . . ?
N3 Ni1 Ni2 N1 -75.33(14) . . . . ?
S1 Ni1 Ni2 N1 15.77(10) . . . . ?
S3 Ni1 Ni2 N1 -163.65(10) . . . . ?
N4 Ni1 Ni2 S7 15.98(10) . . . . ?
N3 Ni1 Ni2 S7 -165.17(10) . . . . ?
S1 Ni1 Ni2 S7 -74.07(4) . . . . ?
S3 Ni1 Ni2 S7 106.51(4) . . . . ?
N4 Ni1 Ni2 S5 -162.79(10) . . . . ?
N3 Ni1 Ni2 S5 16.06(10) . . . . ?
S1 Ni1 Ni2 S5 107.16(4) . . . . ?
S3 Ni1 Ni2 S5 -72.26(4) . . . . ?
N4 Ni1 S1 C1 -107.25(16) . . . . ?
N3 Ni1 S1 C1 74.84(16) . . . . ?
Ni2 Ni1 S1 C1 -16.76(13) . . . . ?
N4 Ni1 S3 C8 70.10(17) . . . . ?
N3 Ni1 S3 C8 -111.96(17) . . . . ?
Ni2 Ni1 S3 C8 -20.40(14) . . . . ?
N2 Ni2 S5 C15 -105.75(16) . . . . ?
N1 Ni2 S5 C15 75.74(16) . . . . ?
Ni1 Ni2 S5 C15 -14.31(14) . . . . ?
N2 Ni2 S7 C22 75.71(16) . . . . ?
N1 Ni2 S7 C22 -105.75(16) . . . . ?
Ni1 Ni2 S7 C22 -15.70(13) . . . . ?
S7 Ni2 N1 C1 78.2(3) . . . . ?
S5 Ni2 N1 C1 -103.3(3) . . . . ?
Ni1 Ni2 N1 C1 -13.1(3) . . . . ?
S7 Ni2 N1 C2 -95.2(3) . . . . ?
S5 Ni2 N1 C2 83.4(3) . . . . ?
Ni1 Ni2 N1 C2 173.5(3) . . . . ?
S7 Ni2 N2 C8 -104.0(3) . . . . ?
S5 Ni2 N2 C8 77.4(3) . . . . ?
Ni1 Ni2 N2 C8 -12.7(3) . . . . ?
S7 Ni2 N2 C9 74.0(3) . . . . ?
S5 Ni2 N2 C9 -104.6(3) . . . . ?
Ni1 Ni2 N2 C9 165.3(3) . . . . ?
S1 Ni1 N3 C15 -110.1(3) . . . . ?
S3 Ni1 N3 C15 72.0(3) . . . . ?
Ni2 Ni1 N3 C15 -18.0(3) . . . . ?
S1 Ni1 N3 C16 81.8(3) . . . . ?
S3 Ni1 N3 C16 -96.1(3) . . . . ?
Ni2 Ni1 N3 C16 173.9(3) . . . . ?
S1 Ni1 N4 C22 76.6(3) . . . . ?
S3 Ni1 N4 C22 -105.6(3) . . . . ?
Ni2 Ni1 N4 C22 -15.5(3) . . . . ?
S1 Ni1 N4 C23 -97.6(3) . . . . ?
S3 Ni1 N4 C23 80.2(3) . . . . ?
Ni2 Ni1 N4 C23 170.3(3) . . . . ?
C2 N1 C1 S1 174.5(3) . . . . ?
Ni2 N1 C1 S1 0.6(5) . . . . ?
C2 N1 C1 S2 -2.0(4) . . . . ?
Ni2 N1 C1 S2 -175.95(17) . . . . ?
Ni1 S1 C1 N1 14.7(4) . . . . ?
Ni1 S1 C1 S2 -168.92(18) . . . . ?
C7 S2 C1 N1 2.9(3) . . . . ?
C7 S2 C1 S1 -173.9(2) . . . . ?
C1 N1 C2 C3 -179.0(4) . . . . ?
Ni2 N1 C2 C3 -4.9(5) . . . . ?
C1 N1 C2 C7 -0.4(5) . . . . ?
Ni2 N1 C2 C7 173.7(3) . . . . ?
N1 C2 C3 C4 177.1(4) . . . . ?
C7 C2 C3 C4 -1.5(6) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C7 1.0(6) . . . . ?
C5 C6 C7 C2 -1.6(6) . . . . ?
C5 C6 C7 S2 179.2(3) . . . . ?
C3 C2 C7 C6 1.9(6) . . . . ?
N1 C2 C7 C6 -176.8(4) . . . . ?
C3 C2 C7 S2 -178.8(3) . . . . ?
N1 C2 C7 S2 2.5(4) . . . . ?
C1 S2 C7 C6 176.3(4) . . . . ?
C1 S2 C7 C2 -2.9(3) . . . . ?
C9 N2 C8 S3 178.0(3) . . . . ?
Ni2 N2 C8 S3 -3.7(5) . . . . ?
C9 N2 C8 S4 -0.6(4) . . . . ?
Ni2 N2 C8 S4 177.63(18) . . . . ?
Ni1 S3 C8 N2 20.4(4) . . . . ?
Ni1 S3 C8 S4 -161.0(2) . . . . ?
C14 S4 C8 N2 0.8(3) . . . . ?
C14 S4 C8 S3 -177.9(3) . . . . ?
C8 N2 C9 C10 -178.9(4) . . . . ?
Ni2 N2 C9 C10 2.9(5) . . . . ?
C8 N2 C9 C14 0.0(5) . . . . ?
Ni2 N2 C9 C14 -178.2(3) . . . . ?
N2 C9 C10 C11 179.0(4) . . . . ?
C14 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 2.0(6) . . . . ?
C10 C11 C12 C13 -2.9(6) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C9 0.6(6) . . . . ?
C12 C13 C14 S4 179.4(3) . . . . ?
C10 C9 C14 C13 -1.5(6) . . . . ?
N2 C9 C14 C13 179.5(4) . . . . ?
C10 C9 C14 S4 179.5(3) . . . . ?
N2 C9 C14 S4 0.6(4) . . . . ?
C8 S4 C14 C13 -179.6(4) . . . . ?
C8 S4 C14 C9 -0.7(3) . . . . ?
C16 N3 C15 S5 178.3(3) . . . . ?
Ni1 N3 C15 S5 9.3(5) . . . . ?
C16 N3 C15 S6 1.2(4) . . . . ?
Ni1 N3 C15 S6 -167.81(19) . . . . ?
Ni2 S5 C15 N3 7.9(4) . . . . ?
Ni2 S5 C15 S6 -175.2(2) . . . . ?
C21 S6 C15 N3 -0.6(3) . . . . ?
C21 S6 C15 S5 -178.0(3) . . . . ?
C15 N3 C16 C17 179.2(4) . . . . ?
Ni1 N3 C16 C17 -11.4(5) . . . . ?
C15 N3 C16 C21 -1.3(5) . . . . ?
Ni1 N3 C16 C21 168.1(3) . . . . ?
C21 C16 C17 C18 -0.5(6) . . . . ?
N3 C16 C17 C18 179.0(4) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C17 C16 C21 C20 -0.4(6) . . . . ?
N3 C16 C21 C20 -179.9(4) . . . . ?
C17 C16 C21 S6 -179.7(3) . . . . ?
N3 C16 C21 S6 0.8(4) . . . . ?
C19 C20 C21 C16 0.4(6) . . . . ?
C19 C20 C21 S6 179.6(3) . . . . ?
C15 S6 C21 C16 -0.1(3) . . . . ?
C15 S6 C21 C20 -179.4(4) . . . . ?
C23 N4 C22 S7 179.3(3) . . . . ?
Ni1 N4 C22 S7 4.6(5) . . . . ?
C23 N4 C22 S8 -0.1(4) . . . . ?
Ni1 N4 C22 S8 -174.74(18) . . . . ?
Ni2 S7 C22 N4 11.7(4) . . . . ?
Ni2 S7 C22 S8 -169.03(19) . . . . ?
C28 S8 C22 N4 1.4(3) . . . . ?
C28 S8 C22 S7 -178.0(3) . . . . ?
C22 N4 C23 C28 -1.8(5) . . . . ?
Ni1 N4 C23 C28 173.1(3) . . . . ?
C22 N4 C23 C24 179.4(4) . . . . ?
Ni1 N4 C23 C24 -5.7(5) . . . . ?
C28 C23 C24 C25 1.5(6) . . . . ?
N4 C23 C24 C25 -179.8(4) . . . . ?
C23 C24 C25 C26 -2.6(6) . . . . ?
C24 C25 C26 C27 2.8(6) . . . . ?
C25 C26 C27 C28 -1.9(6) . . . . ?
N4 C23 C28 C27 -179.5(4) . . . . ?
C24 C23 C28 C27 -0.6(6) . . . . ?
N4 C23 C28 S8 2.8(4) . . . . ?
C24 C23 C28 S8 -178.3(3) . . . . ?
C26 C27 C28 C23 0.8(6) . . . . ?
C26 C27 C28 S8 178.0(3) . . . . ?
C22 S8 C28 C23 -2.3(3) . . . . ?
C22 S8 C28 C27 -179.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 999935'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 N5 O2 P Pd S2 Sn, C H2 Cl2'
_chemical_formula_sum            'C40 H34 Cl2 N5 O2 P Pd S2 Sn'
_chemical_formula_weight         1007.80

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'
S S 0.1246 0.1234 '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'
Pd Pd -0.9988 1.0072 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5645(4)
_cell_length_b                   12.0423(4)
_cell_length_c                   15.0296(4)
_cell_angle_alpha                80.499(3)
_cell_angle_beta                 73.274(2)
_cell_angle_gamma                84.786(3)
_cell_volume                     1974.93(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    54378
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.23

_exptl_crystal_description       piece
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1004
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7631
_exptl_absorpt_correction_T_max  0.8416
_exptl_absorpt_process_details   xshape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46100
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         30.00
_reflns_number_total             11510
_reflns_number_gt                10032
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0222P)²+1.3824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11510
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.039752(10) 0.285152(9) 0.224492(8) 0.01474(3) Uani 1 1 d . . .
Sn1 Sn 0.863545(9) 0.422051(9) 0.275078(7) 0.01465(3) Uani 1 1 d . . .
S1 S 1.09005(4) 0.29357(4) 0.35968(3) 0.02140(8) Uani 1 1 d . . .
S2 S 0.98772(4) 0.28862(4) 0.08834(3) 0.02076(8) Uani 1 1 d . . .
P1 P 1.19350(3) 0.14222(3) 0.18648(3) 0.01554(7) Uani 1 1 d . . .
O1 O 0.48454(11) 0.51614(12) 0.37708(10) 0.0302(3) Uani 1 1 d . . .
O2 O 0.91823(10) 0.58664(10) 0.25435(8) 0.0211(2) Uani 1 1 d . . .
N1 N 0.87253(11) 0.39942(11) 0.42973(9) 0.0161(2) Uani 1 1 d . . .
N2 N 0.81974(12) 0.45945(11) 0.13306(9) 0.0178(2) Uani 1 1 d . . .
N3 N 0.71151(12) 0.29732(12) 0.31984(11) 0.0222(3) Uani 1 1 d . . .
N4 N 0.51634(13) 0.27111(13) 0.36637(11) 0.0245(3) Uani 1 1 d . . .
N5 N 0.69465(12) 0.51715(11) 0.32784(9) 0.0171(2) Uani 1 1 d . . .
C1 C 0.97767(13) 0.35478(13) 0.44430(11) 0.0168(3) Uani 1 1 d . . .
C2 C 0.99964(14) 0.35260(14) 0.53192(11) 0.0197(3) Uani 1 1 d . . .
H2 H 1.0749 0.3228 0.5413 0.024 Uiso 1 1 calc R . .
C3 C 0.91235(15) 0.39353(14) 0.60397(11) 0.0210(3) Uani 1 1 d . . .
H3 H 0.9268 0.3926 0.6632 0.025 Uiso 1 1 calc R . .
C4 C 0.80230(15) 0.43636(14) 0.58888(11) 0.0215(3) Uani 1 1 d . . .
H4 H 0.7398 0.4634 0.6380 0.026 Uiso 1 1 calc R . .
C5 C 0.78638(14) 0.43857(14) 0.50170(11) 0.0189(3) Uani 1 1 d . . .
H5 H 0.7119 0.4688 0.4911 0.023 Uiso 1 1 calc R . .
C6 C 0.88587(14) 0.39871(13) 0.06658(11) 0.0178(3) Uani 1 1 d . . .
C7 C 0.87281(16) 0.42135(14) -0.02512(11) 0.0221(3) Uani 1 1 d . . .
H7 H 0.9220 0.3812 -0.0729 0.026 Uiso 1 1 calc R . .
C8 C 0.78820(17) 0.50220(15) -0.04482(12) 0.0255(3) Uani 1 1 d . . .
H8 H 0.7783 0.5177 -0.1063 0.031 Uiso 1 1 calc R . .
C9 C 0.71688(16) 0.56157(15) 0.02548(12) 0.0246(3) Uani 1 1 d . . .
H9 H 0.6560 0.6156 0.0136 0.030 Uiso 1 1 calc R . .
C10 C 0.73735(15) 0.53948(14) 0.11208(12) 0.0221(3) Uani 1 1 d . . .
H10 H 0.6920 0.5820 0.1595 0.027 Uiso 1 1 calc R . .
C11 C 1.18287(14) 0.06227(14) 0.09674(11) 0.0194(3) Uani 1 1 d . . .
C12 C 1.20847(15) 0.11722(15) 0.00420(12) 0.0236(3) Uani 1 1 d . . .
H12 H 1.2366 0.1916 -0.0105 0.028 Uiso 1 1 calc R . .
C13 C 1.19296(17) 0.06376(18) -0.06640(14) 0.0302(4) Uani 1 1 d . . .
H13 H 1.2121 0.1010 -0.1294 0.036 Uiso 1 1 calc R . .
C14 C 1.14968(17) -0.04374(18) -0.04513(15) 0.0329(4) Uani 1 1 d . . .
H14 H 1.1378 -0.0796 -0.0934 0.040 Uiso 1 1 calc R . .
C15 C 1.12373(17) -0.09894(17) 0.04599(15) 0.0324(4) Uani 1 1 d . . .
H15 H 1.0942 -0.1727 0.0603 0.039 Uiso 1 1 calc R . .
C16 C 1.14081(15) -0.04667(15) 0.11695(13) 0.0253(3) Uani 1 1 d . . .
H16 H 1.1238 -0.0853 0.1794 0.030 Uiso 1 1 calc R . .
C17 C 1.34709(13) 0.18959(13) 0.14481(11) 0.0177(3) Uani 1 1 d . . .
C18 C 1.44097(15) 0.12485(16) 0.09284(13) 0.0258(3) Uani 1 1 d . . .
H18 H 1.4242 0.0567 0.0759 0.031 Uiso 1 1 calc R . .
C19 C 1.55853(16) 0.1600(2) 0.06607(14) 0.0342(4) Uani 1 1 d . . .
H19 H 1.6222 0.1158 0.0309 0.041 Uiso 1 1 calc R . .
C20 C 1.58307(17) 0.2591(2) 0.09047(15) 0.0365(5) Uani 1 1 d . . .
H20 H 1.6639 0.2824 0.0725 0.044 Uiso 1 1 calc R . .
C21 C 1.49060(18) 0.32493(17) 0.14109(14) 0.0311(4) Uani 1 1 d . . .
H21 H 1.5079 0.3935 0.1571 0.037 Uiso 1 1 calc R . .
C22 C 1.37254(15) 0.29011(14) 0.16821(12) 0.0217(3) Uani 1 1 d . . .
H22 H 1.3090 0.3350 0.2028 0.026 Uiso 1 1 calc R . .
C23 C 1.19488(15) 0.03702(13) 0.28852(11) 0.0200(3) Uani 1 1 d . . .
C24 C 1.29956(17) 0.00074(16) 0.31449(13) 0.0277(4) Uani 1 1 d . . .
H24 H 1.3754 0.0278 0.2766 0.033 Uiso 1 1 calc R . .
C25 C 1.2934(2) -0.07559(18) 0.39631(16) 0.0386(5) Uani 1 1 d . . .
H25 H 1.3651 -0.0995 0.4143 0.046 Uiso 1 1 calc R . .
C26 C 1.1838(2) -0.11658(17) 0.45132(14) 0.0384(5) Uani 1 1 d . . .
H26 H 1.1802 -0.1687 0.5068 0.046 Uiso 1 1 calc R . .
C27 C 1.0797(2) -0.08174(16) 0.42562(14) 0.0351(4) Uani 1 1 d . . .
H27 H 1.0044 -0.1108 0.4628 0.042 Uiso 1 1 calc R . .
C28 C 1.08467(17) -0.00444(15) 0.34568(13) 0.0289(4) Uani 1 1 d . . .
H28 H 1.0122 0.0208 0.3294 0.035 Uiso 1 1 calc R . .
C29 C 0.69553(18) 0.18593(16) 0.31967(15) 0.0310(4) Uani 1 1 d . . .
H29 H 0.7580 0.1301 0.3024 0.037 Uiso 1 1 calc R . .
C30 C 0.57500(18) 0.16910(17) 0.34836(15) 0.0330(4) Uani 1 1 d . . .
H30 H 0.5381 0.0998 0.3548 0.040 Uiso 1 1 calc R . .
C31 C 0.38476(16) 0.29137(19) 0.39532(14) 0.0333(4) Uani 1 1 d . . .
H31A H 0.3453 0.2208 0.4011 0.050 Uiso 1 1 calc R . .
H31B H 0.3605 0.3476 0.3482 0.050 Uiso 1 1 calc R . .
H31C H 0.3605 0.3192 0.4560 0.050 Uiso 1 1 calc R . .
C32 C 0.60238(14) 0.34700(14) 0.34766(11) 0.0193(3) Uani 1 1 d . . .
C33 C 0.58645(14) 0.47022(14) 0.35305(11) 0.0194(3) Uani 1 1 d . . .
C34 C 0.71100(15) 0.63145(14) 0.32932(11) 0.0200(3) Uani 1 1 d . . .
C35 C 0.62261(18) 0.71126(16) 0.36725(13) 0.0286(4) Uani 1 1 d . . .
H35 H 0.5409 0.6910 0.3933 0.034 Uiso 1 1 calc R . .
C36 C 0.6542(2) 0.82025(17) 0.36692(16) 0.0380(5) Uani 1 1 d . . .
H36 H 0.5938 0.8741 0.3926 0.046 Uiso 1 1 calc R . .
C37 C 0.7732(2) 0.85069(17) 0.32933(16) 0.0374(5) Uani 1 1 d . . .
H37 H 0.7941 0.9250 0.3299 0.045 Uiso 1 1 calc R . .
C38 C 0.86178(19) 0.77271(15) 0.29084(14) 0.0288(4) Uani 1 1 d . . .
H38 H 0.9430 0.7943 0.2647 0.035 Uiso 1 1 calc R . .
C39 C 0.83252(15) 0.66273(13) 0.29022(11) 0.0202(3) Uani 1 1 d . . .
Cl1 Cl 0.48381(6) 0.18970(5) 0.83717(4) 0.04635(13) Uani 1 1 d . . .
Cl2 Cl 0.64478(10) 0.36113(8) 0.83736(5) 0.0834(3) Uani 1 1 d . . .
C40 C 0.6063(2) 0.2721(2) 0.77099(16) 0.0414(5) Uani 1 1 d . . .
H40A H 0.6771 0.2219 0.7467 0.050 Uiso 1 1 calc R . .
H40B H 0.5849 0.3180 0.7164 0.050 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S2 2.2863(4) . ?
Pd1 S1 2.2882(4) . ?
Pd1 P1 2.3736(4) . ?
Pd1 Sn1 2.52185(18) . ?
Sn1 O2 2.0824(12) . ?
Sn1 N5 2.1811(13) . ?
Sn1 N3 2.2947(14) . ?
Sn1 N2 2.2976(13) . ?
Sn1 N1 2.3265(13) . ?
S1 C1 1.7418(16) . ?
S2 C6 1.7455(17) . ?
P1 C17 1.8162(15) . ?
P1 C11 1.8185(16) . ?
P1 C23 1.8238(16) . ?
O1 C33 1.2361(19) . ?
O2 C39 1.343(2) . ?
N1 C1 1.3457(19) . ?
N1 C5 1.3592(19) . ?
N2 C6 1.348(2) . ?
N2 C10 1.357(2) . ?
N3 C32 1.329(2) . ?
N3 C29 1.371(2) . ?
N4 C32 1.350(2) . ?
N4 C30 1.377(3) . ?
N4 C31 1.467(2) . ?
N5 C33 1.347(2) . ?
N5 C34 1.411(2) . ?
C1 C2 1.407(2) . ?
C2 C3 1.375(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.409(2) . ?
C7 C8 1.375(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.396(2) . ?
C11 C12 1.398(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.393(2) . ?
C17 C18 1.399(2) . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 C28 1.398(2) . ?
C24 C25 1.397(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.359(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.491(2) . ?
C34 C35 1.400(2) . ?
C34 C39 1.418(2) . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(2) . ?
C38 H38 0.9500 . ?
Cl1 C40 1.760(2) . ?
Cl2 C40 1.743(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pd1 S1 176.452(16) . . ?
S2 Pd1 P1 92.561(15) . . ?
S1 Pd1 P1 90.196(14) . . ?
S2 Pd1 Sn1 88.428(11) . . ?
S1 Pd1 Sn1 89.043(11) . . ?
P1 Pd1 Sn1 174.401(11) . . ?
O2 Sn1 N5 77.00(5) . . ?
O2 Sn1 N3 149.67(5) . . ?
N5 Sn1 N3 72.77(5) . . ?
O2 Sn1 N2 88.71(5) . . ?
N5 Sn1 N2 85.20(5) . . ?
N3 Sn1 N2 86.34(5) . . ?
O2 Sn1 N1 90.09(5) . . ?
N5 Sn1 N1 84.25(5) . . ?
N3 Sn1 N1 89.38(5) . . ?
N2 Sn1 N1 169.38(5) . . ?
O2 Sn1 Pd1 111.85(3) . . ?
N5 Sn1 Pd1 171.05(4) . . ?
N3 Sn1 Pd1 98.43(4) . . ?
N2 Sn1 Pd1 96.04(3) . . ?
N1 Sn1 Pd1 94.20(3) . . ?
C1 S1 Pd1 114.48(5) . . ?
C6 S2 Pd1 114.53(5) . . ?
C17 P1 C11 103.65(7) . . ?
C17 P1 C23 104.01(7) . . ?
C11 P1 C23 105.03(8) . . ?
C17 P1 Pd1 115.56(5) . . ?
C11 P1 Pd1 115.78(5) . . ?
C23 P1 Pd1 111.57(5) . . ?
C39 O2 Sn1 115.68(10) . . ?
C1 N1 C5 119.13(13) . . ?
C1 N1 Sn1 115.55(10) . . ?
C5 N1 Sn1 124.90(10) . . ?
C6 N2 C10 119.62(14) . . ?
C6 N2 Sn1 115.63(10) . . ?
C10 N2 Sn1 124.69(11) . . ?
C32 N3 C29 107.26(14) . . ?
C32 N3 Sn1 112.86(11) . . ?
C29 N3 Sn1 139.56(12) . . ?
C32 N4 C30 106.96(15) . . ?
C32 N4 C31 127.87(16) . . ?
C30 N4 C31 125.09(16) . . ?
C33 N5 C34 124.48(14) . . ?
C33 N5 Sn1 122.23(11) . . ?
C34 N5 Sn1 113.26(10) . . ?
N1 C1 C2 120.30(14) . . ?
N1 C1 S1 122.98(11) . . ?
C2 C1 S1 116.69(11) . . ?
C3 C2 C1 120.07(14) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.07(14) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.53(15) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.85(14) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C7 120.10(15) . . ?
N2 C6 S2 123.11(12) . . ?
C7 C6 S2 116.78(12) . . ?
C8 C7 C6 119.36(16) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.06(15) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 117.95(16) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N2 C10 C9 122.80(16) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C16 C11 C12 118.93(15) . . ?
C16 C11 P1 123.26(13) . . ?
C12 C11 P1 117.57(12) . . ?
C13 C12 C11 120.37(17) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.06(19) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.19(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.13(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.30(18) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 119.45(15) . . ?
C22 C17 P1 119.31(12) . . ?
C18 C17 P1 121.19(13) . . ?
C19 C18 C17 120.07(18) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.06(19) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.52(17) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 119.69(18) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C17 120.19(17) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C28 118.67(16) . . ?
C24 C23 P1 122.89(13) . . ?
C28 C23 P1 118.35(13) . . ?
C23 C24 C25 120.00(18) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.89(18) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.01(18) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.95(19) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 N3 108.28(17) . . ?
C30 C29 H29 125.9 . . ?
N3 C29 H29 125.9 . . ?
C29 C30 N4 107.29(16) . . ?
C29 C30 H30 126.4 . . ?
N4 C30 H30 126.4 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 N4 110.21(15) . . ?
N3 C32 C33 121.40(14) . . ?
N4 C32 C33 128.38(15) . . ?
O1 C33 N5 128.63(16) . . ?
O1 C33 C32 120.95(15) . . ?
N5 C33 C32 110.42(13) . . ?
C35 C34 N5 126.99(16) . . ?
C35 C34 C39 119.45(16) . . ?
N5 C34 C39 113.52(14) . . ?
C36 C35 C34 120.13(19) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.46(18) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.10(18) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 120.61(19) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
O2 C39 C38 120.78(16) . . ?
O2 C39 C34 119.98(14) . . ?
C38 C39 C34 119.24(16) . . ?
Cl2 C40 Cl1 111.96(13) . . ?
Cl2 C40 H40A 109.2 . . ?
Cl1 C40 H40A 109.2 . . ?
Cl2 C40 H40B 109.2 . . ?
Cl1 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Pd1 Sn1 O2 -100.50(4) . . . . ?
S1 Pd1 Sn1 O2 77.01(4) . . . . ?
S2 Pd1 Sn1 N3 77.72(4) . . . . ?
S1 Pd1 Sn1 N3 -104.77(4) . . . . ?
S2 Pd1 Sn1 N2 -9.46(3) . . . . ?
S1 Pd1 Sn1 N2 168.05(4) . . . . ?
S2 Pd1 Sn1 N1 167.72(3) . . . . ?
S1 Pd1 Sn1 N1 -14.77(3) . . . . ?
P1 Pd1 S1 C1 -160.38(6) . . . . ?
Sn1 Pd1 S1 C1 14.07(6) . . . . ?
P1 Pd1 S2 C6 -171.07(6) . . . . ?
Sn1 Pd1 S2 C6 14.45(6) . . . . ?
S2 Pd1 P1 C17 103.01(6) . . . . ?
S1 Pd1 P1 C17 -74.75(6) . . . . ?
S2 Pd1 P1 C11 -18.42(6) . . . . ?
S1 Pd1 P1 C11 163.81(6) . . . . ?
S2 Pd1 P1 C23 -138.46(6) . . . . ?
S1 Pd1 P1 C23 43.78(6) . . . . ?
N5 Sn1 O2 C39 6.72(10) . . . . ?
N3 Sn1 O2 C39 11.57(16) . . . . ?
N2 Sn1 O2 C39 92.09(11) . . . . ?
N1 Sn1 O2 C39 -77.36(11) . . . . ?
Pd1 Sn1 O2 C39 -171.92(9) . . . . ?
O2 Sn1 N1 C1 -93.28(11) . . . . ?
N5 Sn1 N1 C1 -170.20(11) . . . . ?
N3 Sn1 N1 C1 117.05(11) . . . . ?
N2 Sn1 N1 C1 -176.8(2) . . . . ?
Pd1 Sn1 N1 C1 18.64(11) . . . . ?
O2 Sn1 N1 C5 79.24(13) . . . . ?
N5 Sn1 N1 C5 2.31(13) . . . . ?
N3 Sn1 N1 C5 -70.44(13) . . . . ?
N2 Sn1 N1 C5 -4.2(3) . . . . ?
Pd1 Sn1 N1 C5 -168.84(12) . . . . ?
O2 Sn1 N2 C6 116.42(11) . . . . ?
N5 Sn1 N2 C6 -166.52(11) . . . . ?
N3 Sn1 N2 C6 -93.52(11) . . . . ?
N1 Sn1 N2 C6 -160.0(2) . . . . ?
Pd1 Sn1 N2 C6 4.58(11) . . . . ?
O2 Sn1 N2 C10 -60.93(13) . . . . ?
N5 Sn1 N2 C10 16.14(13) . . . . ?
N3 Sn1 N2 C10 89.13(13) . . . . ?
N1 Sn1 N2 C10 22.7(3) . . . . ?
Pd1 Sn1 N2 C10 -172.77(12) . . . . ?
O2 Sn1 N3 C32 -0.75(18) . . . . ?
N5 Sn1 N3 C32 4.20(11) . . . . ?
N2 Sn1 N3 C32 -81.89(12) . . . . ?
N1 Sn1 N3 C32 88.38(12) . . . . ?
Pd1 Sn1 N3 C32 -177.46(11) . . . . ?
O2 Sn1 N3 C29 171.64(17) . . . . ?
N5 Sn1 N3 C29 176.6(2) . . . . ?
N2 Sn1 N3 C29 90.5(2) . . . . ?
N1 Sn1 N3 C29 -99.2(2) . . . . ?
Pd1 Sn1 N3 C29 -5.1(2) . . . . ?
O2 Sn1 N5 C33 172.12(13) . . . . ?
N3 Sn1 N5 C33 -5.31(12) . . . . ?
N2 Sn1 N5 C33 82.34(12) . . . . ?
N1 Sn1 N5 C33 -96.46(12) . . . . ?
O2 Sn1 N5 C34 -5.80(10) . . . . ?
N3 Sn1 N5 C34 176.76(11) . . . . ?
N2 Sn1 N5 C34 -95.59(10) . . . . ?
N1 Sn1 N5 C34 85.62(10) . . . . ?
C5 N1 C1 C2 -2.3(2) . . . . ?
Sn1 N1 C1 C2 170.64(11) . . . . ?
C5 N1 C1 S1 175.54(12) . . . . ?
Sn1 N1 C1 S1 -11.49(17) . . . . ?
Pd1 S1 C1 N1 -3.64(15) . . . . ?
Pd1 S1 C1 C2 174.31(10) . . . . ?
N1 C1 C2 C3 1.7(2) . . . . ?
S1 C1 C2 C3 -176.33(13) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C1 N1 C5 C4 1.0(2) . . . . ?
Sn1 N1 C5 C4 -171.22(12) . . . . ?
C3 C4 C5 N1 0.9(3) . . . . ?
C10 N2 C6 C7 2.5(2) . . . . ?
Sn1 N2 C6 C7 -174.98(11) . . . . ?
C10 N2 C6 S2 -176.21(12) . . . . ?
Sn1 N2 C6 S2 6.30(16) . . . . ?
Pd1 S2 C6 N2 -15.94(15) . . . . ?
Pd1 S2 C6 C7 165.31(10) . . . . ?
N2 C6 C7 C8 -3.0(2) . . . . ?
S2 C6 C7 C8 175.81(13) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 2.4(3) . . . . ?
C6 N2 C10 C9 0.5(2) . . . . ?
Sn1 N2 C10 C9 177.76(13) . . . . ?
C8 C9 C10 N2 -3.0(3) . . . . ?
C17 P1 C11 C16 129.26(14) . . . . ?
C23 P1 C11 C16 20.41(16) . . . . ?
Pd1 P1 C11 C16 -103.12(14) . . . . ?
C17 P1 C11 C12 -56.40(14) . . . . ?
C23 P1 C11 C12 -165.26(13) . . . . ?
Pd1 P1 C11 C12 71.21(13) . . . . ?
C16 C11 C12 C13 -0.4(2) . . . . ?
P1 C11 C12 C13 -175.00(13) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C11 0.8(3) . . . . ?
C12 C11 C16 C15 -0.6(2) . . . . ?
P1 C11 C16 C15 173.66(14) . . . . ?
C11 P1 C17 C22 150.85(13) . . . . ?
C23 P1 C17 C22 -99.54(13) . . . . ?
Pd1 P1 C17 C22 23.10(14) . . . . ?
C11 P1 C17 C18 -31.67(15) . . . . ?
C23 P1 C17 C18 77.94(15) . . . . ?
Pd1 P1 C17 C18 -159.42(12) . . . . ?
C22 C17 C18 C19 0.9(3) . . . . ?
P1 C17 C18 C19 -176.60(14) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C18 C17 C22 C21 -0.8(2) . . . . ?
P1 C17 C22 C21 176.70(13) . . . . ?
C17 P1 C23 C24 -5.95(17) . . . . ?
C11 P1 C23 C24 102.65(15) . . . . ?
Pd1 P1 C23 C24 -131.17(14) . . . . ?
C17 P1 C23 C28 170.67(14) . . . . ?
C11 P1 C23 C28 -80.74(15) . . . . ?
Pd1 P1 C23 C28 45.44(15) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
P1 C23 C24 C25 176.54(16) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C26 C27 C28 C23 1.8(3) . . . . ?
C24 C23 C28 C27 -1.2(3) . . . . ?
P1 C23 C28 C27 -178.00(15) . . . . ?
C32 N3 C29 C30 -0.3(2) . . . . ?
Sn1 N3 C29 C30 -173.00(15) . . . . ?
N3 C29 C30 N4 0.0(2) . . . . ?
C32 N4 C30 C29 0.4(2) . . . . ?
C31 N4 C30 C29 177.34(18) . . . . ?
C29 N3 C32 N4 0.6(2) . . . . ?
Sn1 N3 C32 N4 175.43(10) . . . . ?
C29 N3 C32 C33 -178.13(15) . . . . ?
Sn1 N3 C32 C33 -3.30(19) . . . . ?
C30 N4 C32 N3 -0.6(2) . . . . ?
C31 N4 C32 N3 -177.46(17) . . . . ?
C30 N4 C32 C33 178.01(17) . . . . ?
C31 N4 C32 C33 1.1(3) . . . . ?
C34 N5 C33 O1 3.6(3) . . . . ?
Sn1 N5 C33 O1 -174.07(14) . . . . ?
C34 N5 C33 C32 -177.15(14) . . . . ?
Sn1 N5 C33 C32 5.16(17) . . . . ?
N3 C32 C33 O1 178.45(16) . . . . ?
N4 C32 C33 O1 0.0(3) . . . . ?
N3 C32 C33 N5 -0.9(2) . . . . ?
N4 C32 C33 N5 -179.33(16) . . . . ?
C33 N5 C34 C35 8.6(3) . . . . ?
Sn1 N5 C34 C35 -173.48(14) . . . . ?
C33 N5 C34 C39 -173.72(14) . . . . ?
Sn1 N5 C34 C39 4.15(16) . . . . ?
N5 C34 C35 C36 177.16(17) . . . . ?
C39 C34 C35 C36 -0.4(3) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
C36 C37 C38 C39 -0.6(3) . . . . ?
Sn1 O2 C39 C38 172.13(12) . . . . ?
Sn1 O2 C39 C34 -6.93(18) . . . . ?
C37 C38 C39 O2 -179.00(17) . . . . ?
C37 C38 C39 C34 0.1(3) . . . . ?
C35 C34 C39 O2 179.45(15) . . . . ?
N5 C34 C39 O2 1.6(2) . . . . ?
C35 C34 C39 C38 0.4(2) . . . . ?
N5 C34 C39 C38 -177.45(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 999936'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H41 Cl2 N2 P Pd S2 Sn'
_chemical_formula_sum            'C28 H41 Cl2 N2 P Pd S2 Sn'
_chemical_formula_weight         796.71

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'
S S 0.1246 0.1234 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.2710(6)
_cell_length_b                   16.4657(8)
_cell_length_c                   12.0613(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.724(5)
_cell_angle_gamma                90.00
_cell_volume                     1546.23(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11375
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.30

_exptl_crystal_description       piece
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_process_details   xshape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14914
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3492
_reflns_number_gt                2663
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3492
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.71405(4) 0.2500 0.57647(3) 0.02114(9) Uani 1 2 d S . .
Pd1 Pd 0.61771(4) 0.2500 0.75388(3) 0.01819(9) Uani 1 2 d S . .
Cl1 Cl 0.97986(14) 0.2500 0.54003(10) 0.0291(3) Uani 1 2 d S . .
Cl2 Cl 0.52352(16) 0.2500 0.37690(11) 0.0343(3) Uani 1 2 d S . .
S1 S 0.61889(11) 0.11067(5) 0.75380(7) 0.02609(18) Uani 1 1 d . . .
P1 P 0.51345(14) 0.2500 0.91550(10) 0.0171(2) Uani 1 2 d S . .
N1 N 0.7238(3) 0.10916(17) 0.5623(2) 0.0241(6) Uani 1 1 d . . .
C1 C 0.6784(4) 0.0663(2) 0.6419(3) 0.0235(7) Uani 1 1 d . . .
C2 C 0.6759(4) -0.0193(2) 0.6373(3) 0.0263(7) Uani 1 1 d . . .
H2 H 0.6414 -0.0496 0.6925 0.032 Uiso 1 1 calc R . .
C3 C 0.7237(4) -0.0591(2) 0.5525(3) 0.0310(8) Uani 1 1 d . . .
H3 H 0.7233 -0.1167 0.5489 0.037 Uiso 1 1 calc R . .
C4 C 0.7726(5) -0.0131(2) 0.4722(3) 0.0349(8) Uani 1 1 d . . .
H4 H 0.8069 -0.0391 0.4134 0.042 Uiso 1 1 calc R . .
C5 C 0.7706(4) 0.0697(2) 0.4789(3) 0.0302(8) Uani 1 1 d . . .
H5 H 0.8030 0.1008 0.4234 0.036 Uiso 1 1 calc R . .
C6 C 0.3877(4) 0.15797(18) 0.9200(3) 0.0201(6) Uani 1 1 d . . .
H6 H 0.4667 0.1117 0.9214 0.024 Uiso 1 1 calc R . .
C7 C 0.3348(5) 0.1451(2) 1.0294(3) 0.0296(8) Uani 1 1 d . . .
H7A H 0.4360 0.1524 1.1015 0.036 Uiso 1 1 calc R . .
H7B H 0.2476 0.1860 1.0304 0.036 Uiso 1 1 calc R . .
C8 C 0.2615(5) 0.0603(2) 1.0283(3) 0.0295(7) Uani 1 1 d . . .
H8A H 0.2236 0.0537 1.0974 0.035 Uiso 1 1 calc R . .
H8B H 0.3522 0.0196 1.0345 0.035 Uiso 1 1 calc R . .
C9 C 0.1101(4) 0.0452(2) 0.9160(3) 0.0268(7) Uani 1 1 d . . .
H9A H 0.0145 0.0820 0.9141 0.032 Uiso 1 1 calc R . .
H9B H 0.0696 -0.0114 0.9157 0.032 Uiso 1 1 calc R . .
C10 C 0.1599(4) 0.0595(2) 0.8066(3) 0.0262(7) Uani 1 1 d . . .
H10A H 0.2469 0.0190 0.8041 0.031 Uiso 1 1 calc R . .
H10B H 0.0576 0.0525 0.7351 0.031 Uiso 1 1 calc R . .
C11 C 0.2322(4) 0.14470(19) 0.8079(3) 0.0236(7) Uani 1 1 d . . .
H11A H 0.1423 0.1853 0.8044 0.028 Uiso 1 1 calc R . .
H11B H 0.2673 0.1523 0.7378 0.028 Uiso 1 1 calc R . .
C12 C 0.6880(6) 0.2500 1.0603(4) 0.0211(9) Uani 1 2 d S . .
H12 H 0.6313 0.2500 1.1216 0.025 Uiso 1 2 calc SR . .
C13 C 0.7981(5) 0.1739(2) 1.0805(3) 0.0356(9) Uani 1 1 d . . .
H13A H 0.8557 0.1710 1.0208 0.043 Uiso 1 1 calc R . .
H13B H 0.7242 0.1254 1.0714 0.043 Uiso 1 1 calc R . .
C14 C 0.9332(5) 0.1744(2) 1.2035(3) 0.0382(9) Uani 1 1 d . . .
H14A H 0.8750 0.1706 1.2628 0.046 Uiso 1 1 calc R . .
H14B H 1.0077 0.1261 1.2124 0.046 Uiso 1 1 calc R . .
C15 C 1.0436(7) 0.2500 1.2270(5) 0.0351(12) Uani 1 2 d S . .
H15A H 1.1154 0.2500 1.1759 0.042 Uiso 1 2 calc SR . .
H15B H 1.1211 0.2500 1.3100 0.042 Uiso 1 2 calc SR . .


_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 N1 2.329(3) 4_565 ?
Sn1 N1 2.329(3) . ?
Sn1 Cl1 2.3831(12) . ?
Sn1 Cl2 2.3911(12) . ?
Sn1 Pd1 2.5228(5) . ?
Pd1 S1 2.2941(8) 4_565 ?
Pd1 S1 2.2941(8) . ?
Pd1 P1 2.3829(12) . ?
S1 C1 1.745(3) . ?
P1 C6 1.849(3) . ?
P1 C6 1.849(3) 4_565 ?
P1 C12 1.853(4) . ?
N1 C1 1.344(4) . ?
N1 C5 1.359(4) . ?
C1 C2 1.410(5) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.536(4) . ?
C6 C7 1.539(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.521(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.523(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.527(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.522(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.519(4) 4_565 ?
C12 C13 1.519(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.526(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.513(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C14 1.513(5) 4_565 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N1 169.55(13) 4_565 . ?
N1 Sn1 Cl1 85.96(7) 4_565 . ?
N1 Sn1 Cl1 85.96(7) . . ?
N1 Sn1 Cl2 87.34(7) 4_565 . ?
N1 Sn1 Cl2 87.34(7) . . ?
Cl1 Sn1 Cl2 98.62(4) . . ?
N1 Sn1 Pd1 95.21(7) 4_565 . ?
N1 Sn1 Pd1 95.21(7) . . ?
Cl1 Sn1 Pd1 137.02(3) . . ?
Cl2 Sn1 Pd1 124.36(3) . . ?
S1 Pd1 S1 179.49(5) 4_565 . ?
S1 Pd1 P1 90.18(2) 4_565 . ?
S1 Pd1 P1 90.18(2) . . ?
S1 Pd1 Sn1 89.83(2) 4_565 . ?
S1 Pd1 Sn1 89.83(2) . . ?
P1 Pd1 Sn1 177.38(3) . . ?
C1 S1 Pd1 114.95(12) . . ?
C6 P1 C6 110.1(2) . 4_565 ?
C6 P1 C12 103.83(13) . . ?
C6 P1 C12 103.83(13) 4_565 . ?
C6 P1 Pd1 112.75(10) . . ?
C6 P1 Pd1 112.75(10) 4_565 . ?
C12 P1 Pd1 112.91(15) . . ?
C1 N1 C5 119.7(3) . . ?
C1 N1 Sn1 116.5(2) . . ?
C5 N1 Sn1 123.8(2) . . ?
N1 C1 C2 120.1(3) . . ?
N1 C1 S1 123.5(2) . . ?
C2 C1 S1 116.4(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C11 C6 C7 109.9(3) . . ?
C11 C6 P1 113.8(2) . . ?
C7 C6 P1 117.6(2) . . ?
C11 C6 H6 104.7 . . ?
C7 C6 H6 104.7 . . ?
P1 C6 H6 104.7 . . ?
C8 C7 C6 110.3(3) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 111.3(3) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.3(3) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 110.7(3) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C6 110.4(3) . . ?
C10 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C13 111.0(4) 4_565 . ?
C13 C12 P1 112.7(2) 4_565 . ?
C13 C12 P1 112.7(2) . . ?
C13 C12 H12 106.7 4_565 . ?
C13 C12 H12 106.7 . . ?
P1 C12 H12 106.7 . . ?
C12 C13 C14 110.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 112.6(3) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C14 110.7(4) . 4_565 ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 4_565 . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 4_565 . ?
H15A C15 H15B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Sn1 Pd1 S1 0.15(7) 4_565 . . 4_565 ?
N1 Sn1 Pd1 S1 179.48(7) . . . 4_565 ?
Cl1 Sn1 Pd1 S1 89.81(2) . . . 4_565 ?
Cl2 Sn1 Pd1 S1 -90.19(2) . . . 4_565 ?
N1 Sn1 Pd1 S1 -179.48(7) 4_565 . . . ?
N1 Sn1 Pd1 S1 -0.15(7) . . . . ?
Cl1 Sn1 Pd1 S1 -89.81(2) . . . . ?
Cl2 Sn1 Pd1 S1 90.19(2) . . . . ?
P1 Pd1 S1 C1 176.99(12) . . . . ?
Sn1 Pd1 S1 C1 -0.39(12) . . . . ?
S1 Pd1 P1 C6 152.88(11) 4_565 . . . ?
S1 Pd1 P1 C6 -27.48(12) . . . . ?
S1 Pd1 P1 C6 27.48(12) 4_565 . . 4_565 ?
S1 Pd1 P1 C6 -152.88(12) . . . 4_565 ?
S1 Pd1 P1 C12 -89.82(2) 4_565 . . . ?
S1 Pd1 P1 C12 89.82(2) . . . . ?
N1 Sn1 N1 C1 177.2(6) 4_565 . . . ?
Cl1 Sn1 N1 C1 137.8(2) . . . . ?
Cl2 Sn1 N1 C1 -123.4(2) . . . . ?
Pd1 Sn1 N1 C1 0.9(2) . . . . ?
N1 Sn1 N1 C5 -3.4(9) 4_565 . . . ?
Cl1 Sn1 N1 C5 -42.8(3) . . . . ?
Cl2 Sn1 N1 C5 56.0(3) . . . . ?
Pd1 Sn1 N1 C5 -179.7(3) . . . . ?
C5 N1 C1 C2 -1.3(5) . . . . ?
Sn1 N1 C1 C2 178.1(2) . . . . ?
C5 N1 C1 S1 179.1(3) . . . . ?
Sn1 N1 C1 S1 -1.4(3) . . . . ?
Pd1 S1 C1 N1 1.3(3) . . . . ?
Pd1 S1 C1 C2 -178.3(2) . . . . ?
N1 C1 C2 C3 1.4(5) . . . . ?
S1 C1 C2 C3 -179.0(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C1 N1 C5 C4 0.3(5) . . . . ?
Sn1 N1 C5 C4 -179.1(3) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C6 P1 C6 C11 69.0(3) 4_565 . . . ?
C12 P1 C6 C11 179.6(2) . . . . ?
Pd1 P1 C6 C11 -57.8(2) . . . . ?
C6 P1 C6 C7 -61.5(3) 4_565 . . . ?
C12 P1 C6 C7 49.1(3) . . . . ?
Pd1 P1 C6 C7 171.7(2) . . . . ?
C11 C6 C7 C8 57.9(4) . . . . ?
P1 C6 C7 C8 -169.9(2) . . . . ?
C6 C7 C8 C9 -56.7(4) . . . . ?
C7 C8 C9 C10 55.8(4) . . . . ?
C8 C9 C10 C11 -55.9(4) . . . . ?
C9 C10 C11 C6 57.4(3) . . . . ?
C7 C6 C11 C10 -58.4(3) . . . . ?
P1 C6 C11 C10 167.3(2) . . . . ?
C6 P1 C12 C13 -174.3(3) . . . 4_565 ?
C6 P1 C12 C13 -59.1(3) 4_565 . . 4_565 ?
Pd1 P1 C12 C13 63.3(3) . . . 4_565 ?
C6 P1 C12 C13 59.1(3) . . . . ?
C6 P1 C12 C13 174.3(3) 4_565 . . . ?
Pd1 P1 C12 C13 -63.3(3) . . . . ?
C13 C12 C13 C14 55.9(5) 4_565 . . . ?
P1 C12 C13 C14 -176.7(3) . . . . ?
C12 C13 C14 C15 -55.2(5) . . . . ?
C13 C14 C15 C14 53.6(6) . . . 4_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_Sn2Lb2
_database_code_depnum_ccdc_archive 'CCDC 999937'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 N4 O2 Sn2'
_chemical_formula_sum            'C22 H16 N4 O2 Sn2'
_chemical_formula_weight         605.81

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn
_symmetry_space_group_name_Hall  -P2n2ab

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

_cell_length_a                   12.0878(2)
_cell_length_b                   10.4438(2)
_cell_length_c                   15.6612(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1977.11(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8152
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      37.08

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5415
_exptl_absorpt_correction_T_max  0.6563
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25040
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         37.00
_reflns_number_total             4990
_reflns_number_gt                3821
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0275P)²+0.3324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4990
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.052313(7) 0.958499(9) 0.390218(6) 0.01900(3) Uani 1 1 d . . .
O1 O -0.01413(8) 0.87731(10) 0.53206(7) 0.02061(19) Uani 1 1 d . . .
N1 N 0.20415(10) 1.06107(12) 0.34502(9) 0.0232(2) Uani 1 1 d . . .
N2 N 0.19145(9) 0.89614(11) 0.47436(8) 0.0193(2) Uani 1 1 d . . .
C1 C 0.23326(13) 1.14490(15) 0.28357(11) 0.0263(3) Uani 1 1 d . . .
H1 H 0.1840 1.1797 0.2423 0.032 Uiso 1 1 calc R . .
C2 C 0.34647(13) 1.17362(15) 0.28901(11) 0.0261(3) Uani 1 1 d . . .
H2 H 0.3868 1.2301 0.2530 0.031 Uiso 1 1 calc R . .
C3 C 0.38849(13) 1.10321(15) 0.35756(11) 0.0247(3) Uani 1 1 d . . .
H3 H 0.4626 1.1025 0.3777 0.030 Uiso 1 1 calc R . .
C4 C 0.29890(12) 1.03382(14) 0.39064(9) 0.0210(2) Uani 1 1 d . . .
C5 C 0.28918(11) 0.94481(13) 0.45823(10) 0.0209(2) Uani 1 1 d . . .
H5 H 0.3519 0.9209 0.4911 0.025 Uiso 1 1 calc R . .
C6 C 0.17173(11) 0.80255(13) 0.53764(9) 0.0184(2) Uani 1 1 d . . .
C7 C 0.25082(12) 0.71761(14) 0.56890(9) 0.0226(3) Uani 1 1 d . . .
H7 H 0.3251 0.7225 0.5493 0.027 Uiso 1 1 calc R . .
C8 C 0.22093(13) 0.62544(15) 0.62898(10) 0.0243(3) Uani 1 1 d . . .
H8 H 0.2747 0.5673 0.6503 0.029 Uiso 1 1 calc R . .
C9 C 0.11241(14) 0.61882(14) 0.65755(10) 0.0252(3) Uani 1 1 d . . .
H9 H 0.0925 0.5566 0.6990 0.030 Uiso 1 1 calc R . .
C10 C 0.03241(13) 0.70217(15) 0.62621(10) 0.0227(3) Uani 1 1 d . . .
H10 H -0.0417 0.6963 0.6460 0.027 Uiso 1 1 calc R . .
C11 C 0.06108(10) 0.79459(13) 0.56564(9) 0.0182(2) 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
Sn1 O1 2.1529(10) 5_576 ?
Sn1 N2 2.2337(12) . ?
Sn1 N1 2.2399(13) . ?
Sn1 O1 2.5098(11) . ?
O1 C11 1.3598(16) . ?
O1 Sn1 2.1529(10) 5_576 ?
N1 C1 1.348(2) . ?
N1 C4 1.380(2) . ?
N2 C5 1.3105(18) . ?
N2 C6 1.4122(18) . ?
C1 C2 1.404(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.3930(19) . ?
C6 C11 1.4100(19) . ?
C7 C8 1.394(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(2) . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 N2 93.45(4) 5_576 . ?
O1 Sn1 N1 88.48(4) 5_576 . ?
N2 Sn1 N1 73.07(5) . . ?
O1 Sn1 O1 72.55(4) 5_576 . ?
N2 Sn1 O1 67.68(4) . . ?
N1 Sn1 O1 134.71(4) . . ?
C11 O1 Sn1 115.51(8) . 5_576 ?
C11 O1 Sn1 110.06(8) . . ?
Sn1 O1 Sn1 107.45(4) 5_576 . ?
C1 N1 C4 106.68(13) . . ?
C1 N1 Sn1 138.61(11) . . ?
C4 N1 Sn1 114.71(10) . . ?
C5 N2 C6 123.77(12) . . ?
C5 N2 Sn1 116.86(10) . . ?
C6 N2 Sn1 119.25(9) . . ?
N1 C1 C2 110.49(14) . . ?
N1 C1 H1 124.8 . . ?
C2 C1 H1 124.8 . . ?
C3 C2 C1 106.78(13) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 105.97(14) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
N1 C4 C3 110.08(13) . . ?
N1 C4 C5 117.02(13) . . ?
C3 C4 C5 132.90(14) . . ?
N2 C5 C4 118.32(13) . . ?
N2 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C7 C6 C11 120.27(13) . . ?
C7 C6 N2 124.86(12) . . ?
C11 C6 N2 114.78(12) . . ?
C6 C7 C8 119.95(13) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 119.81(14) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.82(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.98(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
O1 C11 C10 122.39(12) . . ?
O1 C11 C6 118.45(12) . . ?
C10 C11 C6 119.16(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Sn1 O1 C11 -126.54(10) 5_576 . . . ?
N2 Sn1 O1 C11 -25.17(8) . . . . ?
N1 Sn1 O1 C11 -57.05(10) . . . . ?
O1 Sn1 O1 Sn1 0.0 5_576 . . 5_576 ?
N2 Sn1 O1 Sn1 101.37(5) . . . 5_576 ?
N1 Sn1 O1 Sn1 69.49(7) . . . 5_576 ?
O1 Sn1 N1 C1 -86.72(16) 5_576 . . . ?
N2 Sn1 N1 C1 179.21(17) . . . . ?
O1 Sn1 N1 C1 -150.08(15) . . . . ?
O1 Sn1 N1 C4 93.83(10) 5_576 . . . ?
N2 Sn1 N1 C4 -0.24(10) . . . . ?
O1 Sn1 N1 C4 30.47(13) . . . . ?
O1 Sn1 N2 C5 -87.82(11) 5_576 . . . ?
N1 Sn1 N2 C5 -0.47(10) . . . . ?
O1 Sn1 N2 C5 -157.37(11) . . . . ?
O1 Sn1 N2 C6 95.86(10) 5_576 . . . ?
N1 Sn1 N2 C6 -176.78(11) . . . . ?
O1 Sn1 N2 C6 26.32(9) . . . . ?
C4 N1 C1 C2 -0.46(18) . . . . ?
Sn1 N1 C1 C2 -179.94(12) . . . . ?
N1 C1 C2 C3 0.05(19) . . . . ?
C1 C2 C3 C4 0.37(17) . . . . ?
C1 N1 C4 C3 0.71(17) . . . . ?
Sn1 N1 C4 C3 -179.68(10) . . . . ?
C1 N1 C4 C5 -178.73(13) . . . . ?
Sn1 N1 C4 C5 0.89(17) . . . . ?
C2 C3 C4 N1 -0.67(17) . . . . ?
C2 C3 C4 C5 178.64(16) . . . . ?
C6 N2 C5 C4 177.25(12) . . . . ?
Sn1 N2 C5 C4 1.12(17) . . . . ?
N1 C4 C5 N2 -1.4(2) . . . . ?
C3 C4 C5 N2 179.37(16) . . . . ?
C5 N2 C6 C7 -24.3(2) . . . . ?
Sn1 N2 C6 C7 151.71(11) . . . . ?
C5 N2 C6 C11 159.05(13) . . . . ?
Sn1 N2 C6 C11 -24.91(15) . . . . ?
C11 C6 C7 C8 -0.9(2) . . . . ?
N2 C6 C7 C8 -177.33(14) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C8 C9 C10 C11 -0.4(2) . . . . ?
Sn1 O1 C11 C10 81.14(15) 5_576 . . . ?
Sn1 O1 C11 C10 -156.99(11) . . . . ?
Sn1 O1 C11 C6 -99.21(13) 5_576 . . . ?
Sn1 O1 C11 C6 22.66(14) . . . . ?
C9 C10 C11 O1 179.11(13) . . . . ?
C9 C10 C11 C6 -0.5(2) . . . . ?
C7 C6 C11 O1 -178.46(12) . . . . ?
N2 C6 C11 O1 -1.67(18) . . . . ?
C7 C6 C11 C10 1.2(2) . . . . ?
N2 C6 C11 C10 177.99(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        37.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_SnLb2
_database_code_depnum_ccdc_archive 'CCDC 999938'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 N4 O2 Sn, 0.5(C2 H8 O2) '
_chemical_formula_sum            'C23 H20 N4 O3 Sn'
_chemical_formula_weight         519.12

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3183(2)
_cell_length_b                   23.7683(5)
_cell_length_c                   10.2246(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.442(2)
_cell_angle_gamma                90.00
_cell_volume                     2171.94(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    46855
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      32.39

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7863
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_process_details   xshape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45224
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         32.00
_reflns_number_total             7517
_reflns_number_gt                6984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
;
 The methanol molecule is disordered and was refined with fixed occupancy
 of 0.5:0.5. 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+1.0477P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0082(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7517
_refine_ls_number_parameters     301
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.508181(11) 0.136252(4) 0.163454(10) 0.02335(4) Uani 1 1 d . . .
O1 O 0.32255(13) 0.09950(5) 0.19989(14) 0.0333(3) Uani 1 1 d . . .
O2 O 0.39280(16) 0.14720(5) -0.03859(14) 0.0353(3) Uani 1 1 d . . .
N1 N 0.65601(16) 0.20523(6) 0.16309(15) 0.0290(3) Uani 1 1 d . . .
N2 N 0.42938(15) 0.20134(5) 0.26947(14) 0.0259(2) Uani 1 1 d . . .
N3 N 0.66006(15) 0.09388(6) 0.32837(13) 0.0258(2) Uani 1 1 d . . .
N4 N 0.60428(14) 0.07291(5) 0.06621(12) 0.0233(2) Uani 1 1 d . . .
C1 C 0.7738(2) 0.21873(9) 0.1172(2) 0.0388(4) Uani 1 1 d . . .
H1 H 0.8187 0.1943 0.0667 0.047 Uiso 1 1 calc R . .
C2 C 0.8201(2) 0.27364(10) 0.1545(2) 0.0453(5) Uani 1 1 d . . .
H2 H 0.9006 0.2929 0.1344 0.054 Uiso 1 1 calc R . .
C3 C 0.7265(2) 0.29475(8) 0.2266(2) 0.0398(4) Uani 1 1 d . . .
H3 H 0.7300 0.3312 0.2653 0.048 Uiso 1 1 calc R . .
C4 C 0.62585(19) 0.25175(7) 0.23119(17) 0.0295(3) Uani 1 1 d . . .
C5 C 0.50538(19) 0.24811(7) 0.28918(18) 0.0298(3) Uani 1 1 d . . .
H5 H 0.4810 0.2783 0.3400 0.036 Uiso 1 1 calc R . .
C6 C 0.30543(17) 0.18624(7) 0.31355(17) 0.0270(3) Uani 1 1 d . . .
C7 C 0.25333(18) 0.13133(6) 0.27261(18) 0.0274(3) Uani 1 1 d . . .
C8 C 0.12873(19) 0.11172(8) 0.3091(2) 0.0363(4) Uani 1 1 d . . .
H8 H 0.0917 0.0749 0.2833 0.044 Uiso 1 1 calc R . .
C9 C 0.0590(2) 0.14567(10) 0.3827(2) 0.0443(4) Uani 1 1 d . . .
H9 H -0.0261 0.1320 0.4064 0.053 Uiso 1 1 calc R . .
C10 C 0.1118(2) 0.19942(10) 0.4223(2) 0.0472(5) Uani 1 1 d . . .
H10 H 0.0629 0.2222 0.4730 0.057 Uiso 1 1 calc R . .
C11 C 0.2356(2) 0.22003(8) 0.3881(2) 0.0388(4) Uani 1 1 d . . .
H11 H 0.2722 0.2568 0.4152 0.047 Uiso 1 1 calc R . .
C12 C 0.7015(2) 0.09338(9) 0.46594(17) 0.0349(3) Uani 1 1 d . . .
H12 H 0.6658 0.1187 0.5214 0.042 Uiso 1 1 calc R . .
C13 C 0.8044(2) 0.05032(10) 0.51491(19) 0.0407(4) Uani 1 1 d . . .
H13 H 0.8506 0.0413 0.6079 0.049 Uiso 1 1 calc R . .
C14 C 0.82650(19) 0.02299(8) 0.40167(19) 0.0352(3) Uani 1 1 d . . .
H14 H 0.8904 -0.0082 0.4023 0.042 Uiso 1 1 calc R . .
C15 C 0.73637(16) 0.05050(7) 0.28717(16) 0.0254(3) Uani 1 1 d . . .
C16 C 0.70497(16) 0.04045(6) 0.14609(16) 0.0252(3) Uani 1 1 d . . .
H16 H 0.7543 0.0117 0.1109 0.030 Uiso 1 1 calc R . .
C17 C 0.54844(17) 0.07263(7) -0.07624(15) 0.0258(3) Uani 1 1 d . . .
C18 C 0.43485(19) 0.11277(7) -0.12545(17) 0.0306(3) Uani 1 1 d . . .
C19 C 0.3695(2) 0.11613(9) -0.26673(19) 0.0426(4) Uani 1 1 d . . .
H19 H 0.2922 0.1427 -0.3029 0.051 Uiso 1 1 calc R . .
C20 C 0.4175(3) 0.08095(11) -0.35340(19) 0.0491(6) Uani 1 1 d . . .
H20 H 0.3730 0.0838 -0.4490 0.059 Uiso 1 1 calc R . .
C21 C 0.5288(3) 0.04166(10) -0.3038(2) 0.0453(5) Uani 1 1 d . . .
H21 H 0.5598 0.0177 -0.3651 0.054 Uiso 1 1 calc R . .
C22 C 0.5954(2) 0.03712(8) -0.16463(18) 0.0338(3) Uani 1 1 d . . .
H22 H 0.6720 0.0102 -0.1299 0.041 Uiso 1 1 calc R . .
O3 O 0.8919(3) 0.94613(14) 0.0193(3) 0.0486(7) Uani 0.50 1 d PD A 1
H3A H 0.8281 0.9332 -0.0495 0.073 Uiso 0.50 1 calc PR A 1
C23 C 0.9803(18) 0.9026(4) 0.089(2) 0.075(4) Uani 0.50 1 d PD A 1
H23A H 1.0581 0.9193 0.1643 0.112 Uiso 0.50 1 d PR A 1
H23B H 1.0271 0.8821 0.0285 0.112 Uiso 0.50 1 d PR A 1
H23C H 0.9195 0.8767 0.1253 0.112 Uiso 0.50 1 d PR A 1
O4 O 0.9893(5) 0.9727(2) 0.1253(5) 0.0736(11) Uani 0.50 1 d PD B 2
H4 H 1.0297 0.9930 0.0785 0.110 Uiso 0.50 1 calc PR B 2
C24 C 0.9976(19) 0.9168(3) 0.090(3) 0.077(4) Uani 0.50 1 d PD B 2
H24A H 1.1011 0.9074 0.0934 0.116 Uiso 0.50 1 d PR B 2
H24B H 0.9334 0.9117 -0.0039 0.116 Uiso 0.50 1 d PR B 2
H24C H 0.9632 0.8921 0.1513 0.116 Uiso 0.50 1 d PR B 2


_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 O2 2.0577(13) . ?
Sn1 O1 2.0637(12) . ?
Sn1 N3 2.1235(13) . ?
Sn1 N2 2.1350(13) . ?
Sn1 N4 2.1356(12) . ?
Sn1 N1 2.1421(14) . ?
O1 C7 1.346(2) . ?
O2 C18 1.345(2) . ?
N1 C1 1.349(2) . ?
N1 C4 1.377(2) . ?
N2 C5 1.3027(19) . ?
N2 C6 1.4002(19) . ?
N3 C12 1.349(2) . ?
N3 C15 1.384(2) . ?
N4 C16 1.3072(19) . ?
N4 C17 1.4011(19) . ?
C1 C2 1.394(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.389(2) . ?
C6 C7 1.414(2) . ?
C7 C8 1.396(2) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.395(2) . ?
C17 C18 1.408(2) . ?
C18 C19 1.402(2) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O3 C23 1.386(8) . ?
O3 H3A 0.8400 . ?
O3 H24B 0.9620 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H24A 1.1191 . ?
C23 H24B 0.9495 . ?
C23 H24C 0.7433 . ?
O4 C24 1.386(8) . ?
O4 H4 0.8400 . ?
C24 H23A 0.8136 . ?
C24 H23B 1.1140 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sn1 O1 90.47(6) . . ?
O2 Sn1 N3 153.97(5) . . ?
O1 Sn1 N3 93.45(5) . . ?
O2 Sn1 N2 105.13(5) . . ?
O1 Sn1 N2 77.81(5) . . ?
N3 Sn1 N2 100.85(5) . . ?
O2 Sn1 N4 77.91(5) . . ?
O1 Sn1 N4 105.60(5) . . ?
N3 Sn1 N4 76.25(5) . . ?
N2 Sn1 N4 175.54(5) . . ?
O2 Sn1 N1 93.15(6) . . ?
O1 Sn1 N1 153.71(5) . . ?
N3 Sn1 N1 94.59(5) . . ?
N2 Sn1 N1 76.11(5) . . ?
N4 Sn1 N1 100.61(5) . . ?
C7 O1 Sn1 114.76(9) . . ?
C18 O2 Sn1 114.77(10) . . ?
C1 N1 C4 106.70(15) . . ?
C1 N1 Sn1 140.32(13) . . ?
C4 N1 Sn1 112.97(10) . . ?
C5 N2 C6 129.11(14) . . ?
C5 N2 Sn1 116.54(11) . . ?
C6 N2 Sn1 114.28(10) . . ?
C12 N3 C15 106.90(14) . . ?
C12 N3 Sn1 139.62(12) . . ?
C15 N3 Sn1 113.32(10) . . ?
C16 N4 C17 129.52(13) . . ?
C16 N4 Sn1 116.52(10) . . ?
C17 N4 Sn1 113.95(10) . . ?
N1 C1 C2 110.32(17) . . ?
N1 C1 H1 124.8 . . ?
C2 C1 H1 124.8 . . ?
C3 C2 C1 106.95(16) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 106.42(17) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
N1 C4 C3 109.61(15) . . ?
N1 C4 C5 117.58(14) . . ?
C3 C4 C5 132.81(16) . . ?
N2 C5 C4 116.69(14) . . ?
N2 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
C11 C6 N2 125.83(15) . . ?
C11 C6 C7 121.41(15) . . ?
N2 C6 C7 112.75(14) . . ?
O1 C7 C8 121.64(15) . . ?
O1 C7 C6 120.28(14) . . ?
C8 C7 C6 118.09(16) . . ?
C9 C8 C7 120.30(17) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.85(17) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.25(19) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 119.11(18) . . ?
C10 C11 H11 120.4 . . ?
C6 C11 H11 120.4 . . ?
N3 C12 C13 110.22(16) . . ?
N3 C12 H12 124.9 . . ?
C13 C12 H12 124.9 . . ?
C14 C13 C12 106.98(15) . . ?
C14 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
C13 C14 C15 106.47(16) . . ?
C13 C14 H14 126.8 . . ?
C15 C14 H14 126.8 . . ?
N3 C15 C14 109.44(15) . . ?
N3 C15 C16 117.53(13) . . ?
C14 C15 C16 132.92(16) . . ?
N4 C16 C15 116.36(13) . . ?
N4 C16 H16 121.8 . . ?
C15 C16 H16 121.8 . . ?
C22 C17 N4 125.75(15) . . ?
C22 C17 C18 121.37(15) . . ?
N4 C17 C18 112.88(14) . . ?
O2 C18 C19 121.53(17) . . ?
O2 C18 C17 120.42(14) . . ?
C19 C18 C17 118.04(18) . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.29(17) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 120.06(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 119.14(19) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
C23 O3 H24B 43.2 . . ?
H3A O3 H24B 73.9 . . ?
O3 C23 H23A 107.7 . . ?
O3 C23 H23B 110.7 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 110.0 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C23 H24A 113.0 . . ?
H23A C23 H24A 54.2 . . ?
H23B C23 H24A 56.9 . . ?
H23C C23 H24A 136.8 . . ?
O3 C23 H24B 43.9 . . ?
H23A C23 H24B 136.3 . . ?
H23B C23 H24B 69.2 . . ?
H23C C23 H24B 111.8 . . ?
H24A C23 H24B 101.0 . . ?
O3 C23 H24C 116.8 . . ?
H23A C23 H24C 75.5 . . ?
H23B C23 H24C 127.9 . . ?
H23C C23 H24C 34.4 . . ?
H24A C23 H24C 117.0 . . ?
H24B C23 H24C 141.7 . . ?
C24 O4 H23A 33.6 . . ?
C24 O4 H4 109.5 . . ?
O4 C24 H23A 76.1 . . ?
O4 C24 H23B 153.9 . . ?
H23A C24 H23B 111.3 . . ?
O4 C24 H23C 123.1 . . ?
H23A C24 H23C 94.7 . . ?
H23B C24 H23C 82.0 . . ?
O4 C24 H24A 109.7 . . ?
H23A C24 H24A 64.2 . . ?
H23B C24 H24A 57.1 . . ?
H23C C24 H24A 115.9 . . ?
O4 C24 H24B 108.1 . . ?
H23A C24 H24B 173.6 . . ?
H23B C24 H24B 62.8 . . ?
H23C C24 H24B 87.0 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 110.5 . . ?
H23A C24 H24C 72.7 . . ?
H23B C24 H24C 95.4 . . ?
H23C C24 H24C 22.7 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Sn1 O1 C7 -108.23(12) . . . . ?
N3 Sn1 O1 C7 97.52(12) . . . . ?
N2 Sn1 O1 C7 -2.84(11) . . . . ?
N4 Sn1 O1 C7 174.20(11) . . . . ?
N1 Sn1 O1 C7 -10.1(2) . . . . ?
O1 Sn1 O2 C18 -107.56(12) . . . . ?
N3 Sn1 O2 C18 -8.7(2) . . . . ?
N2 Sn1 O2 C18 174.95(11) . . . . ?
N4 Sn1 O2 C18 -1.70(12) . . . . ?
N1 Sn1 O2 C18 98.49(12) . . . . ?
O2 Sn1 N1 C1 -73.9(2) . . . . ?
O1 Sn1 N1 C1 -171.43(18) . . . . ?
N3 Sn1 N1 C1 81.2(2) . . . . ?
N2 Sn1 N1 C1 -178.8(2) . . . . ?
N4 Sn1 N1 C1 4.3(2) . . . . ?
O2 Sn1 N1 C4 106.50(12) . . . . ?
O1 Sn1 N1 C4 9.0(2) . . . . ?
N3 Sn1 N1 C4 -98.37(12) . . . . ?
N2 Sn1 N1 C4 1.69(12) . . . . ?
N4 Sn1 N1 C4 -175.22(12) . . . . ?
O2 Sn1 N2 C5 -92.49(13) . . . . ?
O1 Sn1 N2 C5 -179.64(14) . . . . ?
N3 Sn1 N2 C5 89.14(13) . . . . ?
N4 Sn1 N2 C5 40.1(7) . . . . ?
N1 Sn1 N2 C5 -2.95(13) . . . . ?
O2 Sn1 N2 C6 90.26(12) . . . . ?
O1 Sn1 N2 C6 3.11(11) . . . . ?
N3 Sn1 N2 C6 -88.11(12) . . . . ?
N4 Sn1 N2 C6 -137.1(6) . . . . ?
N1 Sn1 N2 C6 179.80(12) . . . . ?
O2 Sn1 N3 C12 -167.30(17) . . . . ?
O1 Sn1 N3 C12 -69.11(18) . . . . ?
N2 Sn1 N3 C12 9.13(19) . . . . ?
N4 Sn1 N3 C12 -174.34(19) . . . . ?
N1 Sn1 N3 C12 85.84(18) . . . . ?
O2 Sn1 N3 C15 7.30(19) . . . . ?
O1 Sn1 N3 C15 105.49(11) . . . . ?
N2 Sn1 N3 C15 -176.27(10) . . . . ?
N4 Sn1 N3 C15 0.26(10) . . . . ?
N1 Sn1 N3 C15 -99.56(11) . . . . ?
O2 Sn1 N4 C16 -177.56(12) . . . . ?
O1 Sn1 N4 C16 -90.49(12) . . . . ?
N3 Sn1 N4 C16 -0.71(11) . . . . ?
N2 Sn1 N4 C16 49.0(7) . . . . ?
N1 Sn1 N4 C16 91.46(12) . . . . ?
O2 Sn1 N4 C17 2.46(10) . . . . ?
O1 Sn1 N4 C17 89.53(11) . . . . ?
N3 Sn1 N4 C17 179.30(11) . . . . ?
N2 Sn1 N4 C17 -130.9(6) . . . . ?
N1 Sn1 N4 C17 -88.52(11) . . . . ?
C4 N1 C1 C2 -0.2(2) . . . . ?
Sn1 N1 C1 C2 -179.75(16) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 N1 C4 C3 0.3(2) . . . . ?
Sn1 N1 C4 C3 179.97(13) . . . . ?
C1 N1 C4 C5 179.87(17) . . . . ?
Sn1 N1 C4 C5 -0.4(2) . . . . ?
C2 C3 C4 N1 -0.2(2) . . . . ?
C2 C3 C4 C5 -179.8(2) . . . . ?
C6 N2 C5 C4 -179.55(16) . . . . ?
Sn1 N2 C5 C4 3.7(2) . . . . ?
N1 C4 C5 N2 -2.2(2) . . . . ?
C3 C4 C5 N2 177.3(2) . . . . ?
C5 N2 C6 C11 1.1(3) . . . . ?
Sn1 N2 C6 C11 177.94(16) . . . . ?
C5 N2 C6 C7 -179.68(17) . . . . ?
Sn1 N2 C6 C7 -2.85(17) . . . . ?
Sn1 O1 C7 C8 -178.08(13) . . . . ?
Sn1 O1 C7 C6 2.3(2) . . . . ?
C11 C6 C7 O1 179.68(17) . . . . ?
N2 C6 C7 O1 0.4(2) . . . . ?
C11 C6 C7 C8 0.0(3) . . . . ?
N2 C6 C7 C8 -179.20(15) . . . . ?
O1 C7 C8 C9 -179.31(19) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C6 0.2(4) . . . . ?
N2 C6 C11 C10 178.86(19) . . . . ?
C7 C6 C11 C10 -0.3(3) . . . . ?
C15 N3 C12 C13 0.2(2) . . . . ?
Sn1 N3 C12 C13 175.05(14) . . . . ?
N3 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C12 N3 C15 C14 -0.13(18) . . . . ?
Sn1 N3 C15 C14 -176.48(11) . . . . ?
C12 N3 C15 C16 176.52(14) . . . . ?
Sn1 N3 C15 C16 0.17(17) . . . . ?
C13 C14 C15 N3 -0.01(19) . . . . ?
C13 C14 C15 C16 -175.95(17) . . . . ?
C17 N4 C16 C15 -178.99(14) . . . . ?
Sn1 N4 C16 C15 1.03(18) . . . . ?
N3 C15 C16 N4 -0.8(2) . . . . ?
C14 C15 C16 N4 174.88(17) . . . . ?
C16 N4 C17 C22 -2.3(3) . . . . ?
Sn1 N4 C17 C22 177.66(13) . . . . ?
C16 N4 C17 C18 177.25(15) . . . . ?
Sn1 N4 C17 C18 -2.78(16) . . . . ?
Sn1 O2 C18 C19 -178.25(13) . . . . ?
Sn1 O2 C18 C17 0.7(2) . . . . ?
C22 C17 C18 O2 -178.99(15) . . . . ?
N4 C17 C18 O2 1.4(2) . . . . ?
C22 C17 C18 C19 0.0(2) . . . . ?
N4 C17 C18 C19 -179.56(15) . . . . ?
O2 C18 C19 C20 178.63(17) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
N4 C17 C22 C21 179.71(15) . . . . ?
C18 C17 C22 C21 0.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 999939'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H23 Cl2 N2 P Pt S2 Sn'
_chemical_formula_sum            'C28 H23 Cl2 N2 P Pt S2 Sn'
_chemical_formula_weight         867.25

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7609(3)
_cell_length_b                   11.8010(4)
_cell_length_c                   15.1557(6)
_cell_angle_alpha                96.445(3)
_cell_angle_beta                 93.501(3)
_cell_angle_gamma                107.876(3)
_cell_volume                     1474.26(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    46290
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      32.42

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    5.985
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.2524
_exptl_absorpt_correction_T_max  0.5521
_exptl_absorpt_process_details   xshape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42811
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         32.00
_reflns_number_total             10237
_reflns_number_gt                9606
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0351P)²+1.8412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0049(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10237
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.177461(10) 0.757654(7) 0.251717(6) 0.01690(3) Uani 1 1 d . . .
Sn1 Sn 0.22493(2) 0.557757(14) 0.251196(12) 0.02079(4) Uani 1 1 d . . .
Cl1 Cl 0.47456(10) 0.51654(8) 0.26179(6) 0.03776(17) Uani 1 1 d . . .
Cl2 Cl 0.02836(12) 0.36501(7) 0.24011(6) 0.03994(18) Uani 1 1 d . . .
S1 S 0.13173(9) 0.75662(6) 0.39943(5) 0.02697(13) Uani 1 1 d . . .
S2 S 0.20928(9) 0.74875(6) 0.10209(5) 0.02653(13) Uani 1 1 d . . .
N2 N 0.2267(3) 0.5216(2) 0.10048(17) 0.0274(5) Uani 1 1 d . . .
N1 N 0.2303(3) 0.5594(2) 0.40249(17) 0.0256(4) Uani 1 1 d . . .
P1 P 0.14696(8) 0.94734(6) 0.25947(5) 0.01899(11) Uani 1 1 d . . .
C1 C 0.1804(3) 0.6431(2) 0.44803(18) 0.0237(5) Uani 1 1 d . . .
C2 C 0.1686(4) 0.6442(3) 0.5405(2) 0.0329(6) Uani 1 1 d . . .
H2 H 0.1303 0.7021 0.5727 0.039 Uiso 1 1 calc R . .
C3 C 0.2127(5) 0.5610(3) 0.5836(2) 0.0392(7) Uani 1 1 d . . .
H3 H 0.2065 0.5618 0.6460 0.047 Uiso 1 1 calc R . .
C4 C 0.2666(5) 0.4758(3) 0.5359(2) 0.0404(8) Uani 1 1 d . . .
H4 H 0.2985 0.4182 0.5649 0.048 Uiso 1 1 calc R . .
C5 C 0.2724(4) 0.4770(3) 0.4458(2) 0.0351(7) Uani 1 1 d . . .
H5 H 0.3071 0.4180 0.4124 0.042 Uiso 1 1 calc R . .
C6 C 0.2143(3) 0.6084(2) 0.05322(18) 0.0236(5) Uani 1 1 d . . .
C7 C 0.2074(4) 0.5905(3) -0.0404(2) 0.0323(6) Uani 1 1 d . . .
H7 H 0.1958 0.6512 -0.0740 0.039 Uiso 1 1 calc R . .
C8 C 0.2176(5) 0.4843(4) -0.0829(2) 0.0407(7) Uani 1 1 d . . .
H8 H 0.2140 0.4715 -0.1461 0.049 Uiso 1 1 calc R . .
C9 C 0.2330(5) 0.3959(4) -0.0335(3) 0.0446(8) Uani 1 1 d . . .
H9 H 0.2408 0.3222 -0.0620 0.053 Uiso 1 1 calc R . .
C10 C 0.2368(5) 0.4171(3) 0.0575(2) 0.0395(8) Uani 1 1 d . . .
H10 H 0.2469 0.3567 0.0918 0.047 Uiso 1 1 calc R . .
C11 C 0.2452(3) 1.0428(2) 0.17861(19) 0.0217(4) Uani 1 1 d . . .
C12 C 0.1844(4) 1.0094(3) 0.0890(2) 0.0318(6) Uani 1 1 d . . .
H12 H 0.0898 0.9425 0.0721 0.038 Uiso 1 1 calc R . .
C13 C 0.2625(5) 1.0744(3) 0.0244(3) 0.0412(8) Uani 1 1 d . . .
H13 H 0.2213 1.0511 -0.0367 0.049 Uiso 1 1 calc R . .
C14 C 0.3991(5) 1.1723(4) 0.0485(3) 0.0434(8) Uani 1 1 d . . .
H14 H 0.4541 1.2145 0.0040 0.052 Uiso 1 1 calc R . .
C15 C 0.4552(4) 1.2085(3) 0.1371(3) 0.0389(7) Uani 1 1 d . . .
H15 H 0.5467 1.2779 0.1540 0.047 Uiso 1 1 calc R . .
C16 C 0.3789(4) 1.1441(3) 0.2025(2) 0.0283(5) Uani 1 1 d . . .
H16 H 0.4185 1.1697 0.2636 0.034 Uiso 1 1 calc R . .
C17 C 0.2267(3) 1.0365(2) 0.36700(18) 0.0218(4) Uani 1 1 d . . .
C18 C 0.3873(4) 1.0529(3) 0.3960(2) 0.0281(5) Uani 1 1 d . . .
H18 H 0.4493 1.0168 0.3599 0.034 Uiso 1 1 calc R . .
C19 C 0.4572(4) 1.1215(3) 0.4774(2) 0.0359(7) Uani 1 1 d . . .
H19 H 0.5673 1.1339 0.4959 0.043 Uiso 1 1 calc R . .
C20 C 0.3671(5) 1.1719(3) 0.5312(3) 0.0446(8) Uani 1 1 d . . .
H20 H 0.4152 1.2194 0.5866 0.054 Uiso 1 1 calc R . .
C21 C 0.2064(5) 1.1529(4) 0.5044(3) 0.0463(9) Uani 1 1 d . . .
H21 H 0.1432 1.1848 0.5426 0.056 Uiso 1 1 calc R . .
C22 C 0.1368(4) 1.0874(3) 0.4221(2) 0.0339(6) Uani 1 1 d . . .
H22 H 0.0274 1.0772 0.4033 0.041 Uiso 1 1 calc R . .
C23 C -0.0604(3) 0.9444(2) 0.24085(19) 0.0222(4) Uani 1 1 d . . .
C24 C -0.1868(3) 0.8379(2) 0.2340(2) 0.0248(5) Uani 1 1 d . . .
H24 H -0.1657 0.7651 0.2416 0.030 Uiso 1 1 calc R . .
C25 C -0.3442(3) 0.8377(3) 0.2159(2) 0.0321(6) Uani 1 1 d . . .
H25 H -0.4305 0.7643 0.2104 0.039 Uiso 1 1 calc R . .
C26 C -0.3764(3) 0.9431(3) 0.2059(2) 0.0341(6) Uani 1 1 d . . .
H26 H -0.4844 0.9420 0.1932 0.041 Uiso 1 1 calc R . .
C27 C -0.2516(4) 1.0502(3) 0.2144(3) 0.0388(8) Uani 1 1 d . . .
H27 H -0.2738 1.1232 0.2089 0.047 Uiso 1 1 calc R . .
C28 C -0.0940(4) 1.0509(3) 0.2310(3) 0.0346(7) Uani 1 1 d . . .
H28 H -0.0080 1.1244 0.2357 0.041 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S2 2.2963(7) . ?
Pt1 S1 2.2989(7) . ?
Pt1 P1 2.3255(6) . ?
Pt1 Sn1 2.5172(2) . ?
Sn1 N2 2.278(3) . ?
Sn1 N1 2.288(2) . ?
Sn1 Cl2 2.3753(8) . ?
Sn1 Cl1 2.3817(8) . ?
S1 C1 1.748(3) . ?
S2 C6 1.751(3) . ?
N2 C6 1.341(4) . ?
N2 C10 1.359(4) . ?
N1 C1 1.338(4) . ?
N1 C5 1.359(4) . ?
P1 C17 1.810(3) . ?
P1 C23 1.811(3) . ?
P1 C11 1.831(3) . ?
C1 C2 1.410(4) . ?
C2 C3 1.374(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.406(4) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.387(4) . ?
C11 C12 1.394(4) . ?
C12 C13 1.395(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.391(4) . ?
C17 C18 1.396(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 C28 1.397(4) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pt1 S1 176.52(3) . . ?
S2 Pt1 P1 92.62(2) . . ?
S1 Pt1 P1 88.99(2) . . ?
S2 Pt1 Sn1 89.463(18) . . ?
S1 Pt1 Sn1 89.091(18) . . ?
P1 Pt1 Sn1 176.340(17) . . ?
N2 Sn1 N1 169.18(9) . . ?
N2 Sn1 Cl2 87.02(7) . . ?
N1 Sn1 Cl2 86.21(7) . . ?
N2 Sn1 Cl1 86.30(7) . . ?
N1 Sn1 Cl1 87.14(7) . . ?
Cl2 Sn1 Cl1 103.76(3) . . ?
N2 Sn1 Pt1 95.49(6) . . ?
N1 Sn1 Pt1 95.33(6) . . ?
Cl2 Sn1 Pt1 127.64(3) . . ?
Cl1 Sn1 Pt1 128.60(2) . . ?
C1 S1 Pt1 113.92(10) . . ?
C6 S2 Pt1 113.41(10) . . ?
C6 N2 C10 119.6(3) . . ?
C6 N2 Sn1 117.13(18) . . ?
C10 N2 Sn1 123.3(2) . . ?
C1 N1 C5 119.9(3) . . ?
C1 N1 Sn1 116.67(18) . . ?
C5 N1 Sn1 123.3(2) . . ?
C17 P1 C23 106.64(12) . . ?
C17 P1 C11 104.41(12) . . ?
C23 P1 C11 102.36(12) . . ?
C17 P1 Pt1 111.83(9) . . ?
C23 P1 Pt1 113.82(8) . . ?
C11 P1 Pt1 116.71(9) . . ?
N1 C1 C2 120.0(3) . . ?
N1 C1 S1 123.4(2) . . ?
C2 C1 S1 116.6(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C7 120.3(3) . . ?
N2 C6 S2 123.3(2) . . ?
C7 C6 S2 116.3(2) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 122.3(3) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 P1 122.8(2) . . ?
C12 C11 P1 118.0(2) . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.2(3) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 118.8(3) . . ?
C22 C17 P1 123.8(2) . . ?
C18 C17 P1 117.4(2) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C28 119.2(2) . . ?
C24 C23 P1 121.2(2) . . ?
C28 C23 P1 119.6(2) . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Pt1 Sn1 N2 -7.10(7) . . . . ?
S1 Pt1 Sn1 N2 169.73(7) . . . . ?
S2 Pt1 Sn1 N1 173.12(7) . . . . ?
S1 Pt1 Sn1 N1 -10.04(7) . . . . ?
S2 Pt1 Sn1 Cl2 -97.57(4) . . . . ?
S1 Pt1 Sn1 Cl2 79.27(4) . . . . ?
S2 Pt1 Sn1 Cl1 82.54(3) . . . . ?
S1 Pt1 Sn1 Cl1 -100.63(3) . . . . ?
P1 Pt1 S1 C1 -166.87(11) . . . . ?
Sn1 Pt1 S1 C1 10.02(10) . . . . ?
P1 Pt1 S2 C6 -172.64(10) . . . . ?
Sn1 Pt1 S2 C6 10.37(10) . . . . ?
N1 Sn1 N2 C6 -177.3(4) . . . . ?
Cl2 Sn1 N2 C6 131.4(2) . . . . ?
Cl1 Sn1 N2 C6 -124.5(2) . . . . ?
Pt1 Sn1 N2 C6 3.9(2) . . . . ?
N1 Sn1 N2 C10 3.8(7) . . . . ?
Cl2 Sn1 N2 C10 -47.5(3) . . . . ?
Cl1 Sn1 N2 C10 56.5(3) . . . . ?
Pt1 Sn1 N2 C10 -175.0(3) . . . . ?
N2 Sn1 N1 C1 -166.9(4) . . . . ?
Cl2 Sn1 N1 C1 -115.6(2) . . . . ?
Cl1 Sn1 N1 C1 140.4(2) . . . . ?
Pt1 Sn1 N1 C1 11.9(2) . . . . ?
N2 Sn1 N1 C5 9.4(6) . . . . ?
Cl2 Sn1 N1 C5 60.7(3) . . . . ?
Cl1 Sn1 N1 C5 -43.3(3) . . . . ?
Pt1 Sn1 N1 C5 -171.8(2) . . . . ?
S2 Pt1 P1 C17 -147.55(10) . . . . ?
S1 Pt1 P1 C17 35.54(10) . . . . ?
S2 Pt1 P1 C23 91.52(11) . . . . ?
S1 Pt1 P1 C23 -85.39(11) . . . . ?
S2 Pt1 P1 C11 -27.43(10) . . . . ?
S1 Pt1 P1 C11 155.65(10) . . . . ?
C5 N1 C1 C2 -1.2(4) . . . . ?
Sn1 N1 C1 C2 175.2(2) . . . . ?
C5 N1 C1 S1 177.2(2) . . . . ?
Sn1 N1 C1 S1 -6.3(3) . . . . ?
Pt1 S1 C1 N1 -4.0(3) . . . . ?
Pt1 S1 C1 C2 174.6(2) . . . . ?
N1 C1 C2 C3 1.8(5) . . . . ?
S1 C1 C2 C3 -176.8(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
Sn1 N1 C5 C4 -176.5(3) . . . . ?
C3 C4 C5 N1 1.2(6) . . . . ?
C10 N2 C6 C7 1.8(5) . . . . ?
Sn1 N2 C6 C7 -177.2(2) . . . . ?
C10 N2 C6 S2 -177.1(3) . . . . ?
Sn1 N2 C6 S2 3.9(3) . . . . ?
Pt1 S2 C6 N2 -10.9(3) . . . . ?
Pt1 S2 C6 C7 170.1(2) . . . . ?
N2 C6 C7 C8 -1.7(5) . . . . ?
S2 C6 C7 C8 177.3(3) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C6 N2 C10 C9 -0.8(6) . . . . ?
Sn1 N2 C10 C9 178.1(3) . . . . ?
C8 C9 C10 N2 -0.3(7) . . . . ?
C17 P1 C11 C16 14.6(3) . . . . ?
C23 P1 C11 C16 125.6(2) . . . . ?
Pt1 P1 C11 C16 -109.4(2) . . . . ?
C17 P1 C11 C12 -167.1(2) . . . . ?
C23 P1 C11 C12 -56.1(2) . . . . ?
Pt1 P1 C11 C12 68.9(2) . . . . ?
C16 C11 C12 C13 3.0(5) . . . . ?
P1 C11 C12 C13 -175.3(3) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C15 -2.3(6) . . . . ?
C13 C14 C15 C16 2.6(6) . . . . ?
C12 C11 C16 C15 -2.7(4) . . . . ?
P1 C11 C16 C15 175.5(2) . . . . ?
C14 C15 C16 C11 -0.1(5) . . . . ?
C23 P1 C17 C22 1.6(3) . . . . ?
C11 P1 C17 C22 109.5(3) . . . . ?
Pt1 P1 C17 C22 -123.4(2) . . . . ?
C23 P1 C17 C18 -179.4(2) . . . . ?
C11 P1 C17 C18 -71.5(2) . . . . ?
Pt1 P1 C17 C18 55.6(2) . . . . ?
C22 C17 C18 C19 -1.8(4) . . . . ?
P1 C17 C18 C19 179.2(2) . . . . ?
C17 C18 C19 C20 1.6(5) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C20 C21 C22 -2.5(7) . . . . ?
C20 C21 C22 C17 2.3(6) . . . . ?
C18 C17 C22 C21 -0.1(5) . . . . ?
P1 C17 C22 C21 178.8(3) . . . . ?
C17 P1 C23 C24 -116.3(2) . . . . ?
C11 P1 C23 C24 134.3(2) . . . . ?
Pt1 P1 C23 C24 7.5(3) . . . . ?
C17 P1 C23 C28 65.3(3) . . . . ?
C11 P1 C23 C28 -44.1(3) . . . . ?
Pt1 P1 C23 C28 -170.9(2) . . . . ?
C28 C23 C24 C25 1.2(5) . . . . ?
P1 C23 C24 C25 -177.3(2) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 C28 1.4(6) . . . . ?
C26 C27 C28 C23 -1.2(6) . . . . ?
C24 C23 C28 C27 -0.1(5) . . . . ?
P1 C23 C28 C27 178.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.258
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.136
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 999940'
_audit_update_record             
;
2016-08-03 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H23 Cl2 Ge N2 P Pd S2'
_chemical_formula_sum            'C28 H23 Cl2 Ge N2 P Pd S2'
_chemical_formula_weight         732.46

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'
Ge Ge 0.1547 1.8001 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7504(6)
_cell_length_b                   11.9994(6)
_cell_length_c                   12.0861(6)
_cell_angle_alpha                60.360(4)
_cell_angle_beta                 81.827(4)
_cell_angle_gamma                75.635(4)
_cell_volume                     1434.44(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    35961
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      32.29

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5676
_exptl_absorpt_correction_T_max  0.7078
_exptl_absorpt_process_details   xshape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29868
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         32.00
_reflns_number_total             9947
_reflns_number_gt                8892
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0229P)²+0.5260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9947
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.293173(7) 0.839978(8) 0.253937(9) 0.02132(3) Uani 1 1 d . . .
Ge1 Ge 0.318028(11) 1.029064(12) 0.257097(13) 0.02328(3) Uani 1 1 d . . .
Cl1 Cl 0.36180(4) 1.03390(4) 0.42605(4) 0.04059(8) Uani 1 1 d . . .
Cl2 Cl 0.29211(3) 1.23132(3) 0.09453(4) 0.03461(7) Uani 1 1 d . . .
S1 S 0.09565(3) 0.88011(4) 0.30389(4) 0.02984(7) Uani 1 1 d . . .
S2 S 0.48681(3) 0.79968(4) 0.19814(5) 0.03794(9) Uani 1 1 d . . .
P1 P 0.27649(3) 0.63984(3) 0.27016(3) 0.02135(6) Uani 1 1 d . . .
N1 N 0.13431(10) 1.08999(11) 0.30849(11) 0.0254(2) Uani 1 1 d . . .
N2 N 0.50138(10) 1.01740(11) 0.20539(13) 0.0303(2) Uani 1 1 d . . .
C1 C 0.05568(11) 1.01989(13) 0.32184(12) 0.0248(2) Uani 1 1 d . . .
C2 C -0.06268(12) 1.05632(15) 0.35502(13) 0.0304(3) Uani 1 1 d . . .
H2 H -0.1187 1.0075 0.3632 0.036 Uiso 1 1 calc R . .
C3 C -0.09576(13) 1.16296(16) 0.37531(14) 0.0353(3) Uani 1 1 d . . .
H3 H -0.1748 1.1877 0.3986 0.042 Uiso 1 1 calc R . .
C4 C -0.01305(14) 1.23491(16) 0.36161(15) 0.0367(3) Uani 1 1 d . . .
H4 H -0.0346 1.3090 0.3752 0.044 Uiso 1 1 calc R . .
C5 C 0.10025(13) 1.19574(14) 0.32798(14) 0.0323(3) Uani 1 1 d . . .
H5 H 0.1570 1.2445 0.3180 0.039 Uiso 1 1 calc R . .
C6 C 0.55555(11) 0.92101(13) 0.17853(15) 0.0293(3) Uani 1 1 d . . .
C7 C 0.67388(12) 0.91270(15) 0.13543(18) 0.0377(3) Uani 1 1 d . . .
H7 H 0.7111 0.8463 0.1133 0.045 Uiso 1 1 calc R . .
C8 C 0.73471(13) 1.00110(17) 0.12573(19) 0.0422(4) Uani 1 1 d . . .
H8 H 0.8149 0.9952 0.0985 0.051 Uiso 1 1 calc R . .
C9 C 0.67822(14) 1.09964(17) 0.1560(2) 0.0438(4) Uani 1 1 d . . .
H9 H 0.7191 1.1615 0.1502 0.053 Uiso 1 1 calc R . .
C10 C 0.56225(14) 1.10523(16) 0.19430(19) 0.0402(4) Uani 1 1 d . . .
H10 H 0.5230 1.1730 0.2138 0.048 Uiso 1 1 calc R . .
C11 C 0.18310(10) 0.65351(12) 0.15342(12) 0.0234(2) Uani 1 1 d . . .
C12 C 0.19574(13) 0.55190(14) 0.12382(15) 0.0321(3) Uani 1 1 d . . .
H12 H 0.2545 0.4748 0.1639 0.039 Uiso 1 1 calc R . .
C13 C 0.12253(14) 0.56339(17) 0.03581(17) 0.0382(3) Uani 1 1 d . . .
H13 H 0.1317 0.4944 0.0158 0.046 Uiso 1 1 calc R . .
C14 C 0.03641(13) 0.67559(17) -0.02243(15) 0.0362(3) Uani 1 1 d . . .
H14 H -0.0139 0.6829 -0.0816 0.043 Uiso 1 1 calc R . .
C15 C 0.02354(13) 0.77660(15) 0.00517(14) 0.0326(3) Uani 1 1 d . . .
H15 H -0.0355 0.8534 -0.0352 0.039 Uiso 1 1 calc R . .
C16 C 0.09697(12) 0.76653(13) 0.09229(12) 0.0271(2) Uani 1 1 d . . .
H16 H 0.0883 0.8370 0.1101 0.032 Uiso 1 1 calc R . .
C17 C 0.41216(10) 0.53319(12) 0.25666(13) 0.0240(2) Uani 1 1 d . . .
C18 C 0.47044(12) 0.57326(14) 0.13794(14) 0.0296(3) Uani 1 1 d . . .
H18 H 0.4386 0.6539 0.0670 0.036 Uiso 1 1 calc R . .
C19 C 0.57446(13) 0.49574(16) 0.12325(17) 0.0360(3) Uani 1 1 d . . .
H19 H 0.6134 0.5231 0.0424 0.043 Uiso 1 1 calc R . .
C20 C 0.62140(14) 0.37835(17) 0.22686(19) 0.0419(4) Uani 1 1 d . . .
H20 H 0.6927 0.3254 0.2169 0.050 Uiso 1 1 calc R . .
C21 C 0.56483(15) 0.33821(17) 0.34438(19) 0.0468(4) Uani 1 1 d . . .
H21 H 0.5973 0.2575 0.4149 0.056 Uiso 1 1 calc R . .
C22 C 0.46003(13) 0.41547(14) 0.36051(16) 0.0360(3) Uani 1 1 d . . .
H22 H 0.4218 0.3878 0.4418 0.043 Uiso 1 1 calc R . .
C23 C 0.21766(11) 0.53639(13) 0.42634(13) 0.0274(2) Uani 1 1 d . . .
C24 C 0.15292(15) 0.44505(17) 0.44622(18) 0.0436(4) Uani 1 1 d . . .
H24 H 0.1340 0.4383 0.3762 0.052 Uiso 1 1 calc R . .
C25 C 0.11601(18) 0.3635(2) 0.5691(2) 0.0599(6) Uani 1 1 d . . .
H25 H 0.0715 0.3016 0.5826 0.072 Uiso 1 1 calc R . .
C26 C 0.14357(17) 0.3722(2) 0.67087(19) 0.0581(6) Uani 1 1 d . . .
H26 H 0.1175 0.3167 0.7542 0.070 Uiso 1 1 calc R . .
C27 C 0.2091(2) 0.4612(2) 0.65270(18) 0.0546(5) Uani 1 1 d . . .
H27 H 0.2291 0.4658 0.7236 0.065 Uiso 1 1 calc R . .
C28 C 0.24581(16) 0.54412(16) 0.53021(15) 0.0405(3) Uani 1 1 d . . .
H28 H 0.2901 0.6060 0.5175 0.049 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S2 2.2817(4) . ?
Pd1 S1 2.3060(4) . ?
Pd1 P1 2.3667(3) . ?
Pd1 Ge1 2.37749(19) . ?
Ge1 N2 2.1462(12) . ?
Ge1 N1 2.2057(11) . ?
Ge1 Cl1 2.2063(4) . ?
Ge1 Cl2 2.2204(4) . ?
S1 C1 1.7381(13) . ?
S2 C6 1.7367(13) . ?
P1 C23 1.8219(13) . ?
P1 C17 1.8237(12) . ?
P1 C11 1.8287(13) . ?
N1 C1 1.3402(17) . ?
N1 C5 1.3575(17) . ?
N2 C6 1.3399(18) . ?
N2 C10 1.3592(17) . ?
C1 C2 1.4140(18) . ?
C2 C3 1.373(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4111(19) . ?
C7 C8 1.371(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.3963(17) . ?
C11 C12 1.4010(18) . ?
C12 C13 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3959(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.3929(19) . ?
C17 C18 1.4003(19) . ?
C18 C19 1.3886(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.392(2) . ?
C23 C28 1.394(2) . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pd1 S1 177.825(15) . . ?
S2 Pd1 P1 89.077(12) . . ?
S1 Pd1 P1 89.743(12) . . ?
S2 Pd1 Ge1 89.936(11) . . ?
S1 Pd1 Ge1 91.409(10) . . ?
P1 Pd1 Ge1 174.548(9) . . ?
N2 Ge1 N1 164.54(4) . . ?
N2 Ge1 Cl1 86.88(4) . . ?
N1 Ge1 Cl1 84.84(3) . . ?
N2 Ge1 Cl2 85.78(3) . . ?
N1 Ge1 Cl2 84.52(3) . . ?
Cl1 Ge1 Cl2 108.572(17) . . ?
N2 Ge1 Pd1 98.71(3) . . ?
N1 Ge1 Pd1 96.73(3) . . ?
Cl1 Ge1 Pd1 125.330(14) . . ?
Cl2 Ge1 Pd1 126.026(13) . . ?
C1 S1 Pd1 111.17(4) . . ?
C6 S2 Pd1 111.24(5) . . ?
C23 P1 C17 102.93(6) . . ?
C23 P1 C11 106.30(6) . . ?
C17 P1 C11 102.65(6) . . ?
C23 P1 Pd1 110.71(5) . . ?
C17 P1 Pd1 117.01(4) . . ?
C11 P1 Pd1 115.91(4) . . ?
C1 N1 C5 119.79(12) . . ?
C1 N1 Ge1 118.96(8) . . ?
C5 N1 Ge1 121.24(9) . . ?
C6 N2 C10 119.49(12) . . ?
C6 N2 Ge1 117.32(9) . . ?
C10 N2 Ge1 123.14(10) . . ?
N1 C1 C2 120.28(12) . . ?
N1 C1 S1 121.70(9) . . ?
C2 C1 S1 118.00(10) . . ?
C3 C2 C1 119.32(14) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.89(13) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.20(14) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 122.51(14) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 C7 120.42(12) . . ?
N2 C6 S2 122.53(10) . . ?
C7 C6 S2 117.03(11) . . ?
C8 C7 C6 119.54(15) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.59(14) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.46(14) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 122.45(15) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C16 C11 C12 118.79(12) . . ?
C16 C11 P1 120.01(10) . . ?
C12 C11 P1 121.21(10) . . ?
C13 C12 C11 120.37(13) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.95(14) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.27(13) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.22(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.39(13) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C17 C18 119.47(12) . . ?
C22 C17 P1 122.20(11) . . ?
C18 C17 P1 118.32(10) . . ?
C19 C18 C17 120.39(14) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.87(15) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.18(14) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.52(15) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.56(15) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C28 119.41(14) . . ?
C24 C23 P1 122.52(12) . . ?
C28 C23 P1 117.93(11) . . ?
C23 C24 C25 119.82(18) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.43(19) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.36(17) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.12(17) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Pd1 Ge1 N2 0.07(4) . . . . ?
S1 Pd1 Ge1 N2 -178.22(4) . . . . ?
S2 Pd1 Ge1 N1 179.28(3) . . . . ?
S1 Pd1 Ge1 N1 0.99(3) . . . . ?
S2 Pd1 Ge1 Cl1 -92.28(2) . . . . ?
S1 Pd1 Ge1 Cl1 89.428(19) . . . . ?
S2 Pd1 Ge1 Cl2 91.176(19) . . . . ?
S1 Pd1 Ge1 Cl2 -87.115(17) . . . . ?
P1 Pd1 S1 C1 174.16(5) . . . . ?
Ge1 Pd1 S1 C1 -0.51(5) . . . . ?
P1 Pd1 S2 C6 -177.11(6) . . . . ?
Ge1 Pd1 S2 C6 -2.47(6) . . . . ?
S2 Pd1 P1 C23 125.32(5) . . . . ?
S1 Pd1 P1 C23 -56.51(5) . . . . ?
S2 Pd1 P1 C17 7.85(5) . . . . ?
S1 Pd1 P1 C17 -173.97(5) . . . . ?
S2 Pd1 P1 C11 -113.53(5) . . . . ?
S1 Pd1 P1 C11 64.64(5) . . . . ?
N2 Ge1 N1 C1 175.26(15) . . . . ?
Cl1 Ge1 N1 C1 -126.84(10) . . . . ?
Cl2 Ge1 N1 C1 123.89(10) . . . . ?
Pd1 Ge1 N1 C1 -1.81(10) . . . . ?
N2 Ge1 N1 C5 -5.5(2) . . . . ?
Cl1 Ge1 N1 C5 52.45(11) . . . . ?
Cl2 Ge1 N1 C5 -56.82(11) . . . . ?
Pd1 Ge1 N1 C5 177.48(10) . . . . ?
N1 Ge1 N2 C6 -173.88(14) . . . . ?
Cl1 Ge1 N2 C6 128.45(11) . . . . ?
Cl2 Ge1 N2 C6 -122.65(11) . . . . ?
Pd1 Ge1 N2 C6 3.17(11) . . . . ?
N1 Ge1 N2 C10 3.5(3) . . . . ?
Cl1 Ge1 N2 C10 -54.13(13) . . . . ?
Cl2 Ge1 N2 C10 54.77(13) . . . . ?
Pd1 Ge1 N2 C10 -179.41(13) . . . . ?
C5 N1 C1 C2 0.55(19) . . . . ?
Ge1 N1 C1 C2 179.85(9) . . . . ?
C5 N1 C1 S1 -177.55(10) . . . . ?
Ge1 N1 C1 S1 1.75(14) . . . . ?
Pd1 S1 C1 N1 -0.70(12) . . . . ?
Pd1 S1 C1 C2 -178.85(9) . . . . ?
N1 C1 C2 C3 -1.0(2) . . . . ?
S1 C1 C2 C3 177.18(11) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C1 N1 C5 C4 0.1(2) . . . . ?
Ge1 N1 C5 C4 -179.15(11) . . . . ?
C3 C4 C5 N1 -0.4(2) . . . . ?
C10 N2 C6 C7 -1.9(2) . . . . ?
Ge1 N2 C6 C7 175.66(12) . . . . ?
C10 N2 C6 S2 176.52(13) . . . . ?
Ge1 N2 C6 S2 -5.96(17) . . . . ?
Pd1 S2 C6 N2 5.77(15) . . . . ?
Pd1 S2 C6 C7 -175.80(11) . . . . ?
N2 C6 C7 C8 2.5(3) . . . . ?
S2 C6 C7 C8 -176.01(14) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C6 N2 C10 C9 0.2(3) . . . . ?
Ge1 N2 C10 C9 -177.20(15) . . . . ?
C8 C9 C10 N2 0.9(3) . . . . ?
C23 P1 C11 C16 101.50(11) . . . . ?
C17 P1 C11 C16 -150.76(10) . . . . ?
Pd1 P1 C11 C16 -21.98(12) . . . . ?
C23 P1 C11 C12 -78.25(12) . . . . ?
C17 P1 C11 C12 29.48(12) . . . . ?
Pd1 P1 C11 C12 158.27(10) . . . . ?
C16 C11 C12 C13 -0.7(2) . . . . ?
P1 C11 C12 C13 179.08(12) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C12 C11 C16 C15 1.2(2) . . . . ?
P1 C11 C16 C15 -178.56(11) . . . . ?
C14 C15 C16 C11 -0.8(2) . . . . ?
C23 P1 C17 C22 -12.42(13) . . . . ?
C11 P1 C17 C22 -122.71(12) . . . . ?
Pd1 P1 C17 C22 109.20(11) . . . . ?
C23 P1 C17 C18 168.77(10) . . . . ?
C11 P1 C17 C18 58.49(11) . . . . ?
Pd1 P1 C17 C18 -69.61(11) . . . . ?
C22 C17 C18 C19 0.7(2) . . . . ?
P1 C17 C18 C19 179.56(11) . . . . ?
C17 C18 C19 C20 -0.4(2) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C18 C17 C22 C21 -0.8(2) . . . . ?
P1 C17 C22 C21 -179.57(13) . . . . ?
C20 C21 C22 C17 0.6(3) . . . . ?
C17 P1 C23 C24 -82.49(14) . . . . ?
C11 P1 C23 C24 25.04(14) . . . . ?
Pd1 P1 C23 C24 151.71(12) . . . . ?
C17 P1 C23 C28 93.23(12) . . . . ?
C11 P1 C23 C28 -159.24(12) . . . . ?
Pd1 P1 C23 C28 -32.57(13) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
P1 C23 C24 C25 176.32(15) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C26 C27 C28 C23 -0.7(3) . . . . ?
C24 C23 C28 C27 -0.1(2) . . . . ?
P1 C23 C28 C27 -175.99(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_Cl2SnbztzS2NiPPh3
_database_code_depnum_ccdc_archive 'CCDC 999998'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H23 Cl2 N2 Ni P S4 Sn'
_chemical_formula_sum            'C32 H23 Cl2 N2 Ni P S4 Sn'
_chemical_formula_weight         843.03

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C m'
_space_group_name_Hall           'C -2y'

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

_cell_length_a                   7.8975(3)
_cell_length_b                   17.3839(6)
_cell_length_c                   12.3904(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.098(3)
_cell_angle_gamma                90
_cell_volume                     1625.89(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    21180
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      32.32

_exptl_crystal_description       piece
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.845
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6277
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_process_details   xshape
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15598
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         31.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5578
_reflns_number_gt                5404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.976

_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_refine_special_details          
;
 The phenyl group is disordered and was refined in two positions
 using an AFIX 66 code and SIMU and DELU restraints for the
 thermal displacement parameters of the C atoms within each part.
 Whereas two disordered phenyl groups of the PPh3 ligand are
 related to each other by crystallographic mirror symmetry, one
 part would exist with the mirror image of the other part.
 Hence, they were refined with fixed site occupancy of 0.5.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+1.3976P] 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 
;
 Flack x determined using 2508 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5578
_refine_ls_number_parameters     235
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.70608(2) 0.5000 0.68193(2) 0.01832(7) Uani 1 2 d S T P . .
Ni1 Ni 0.61648(9) 0.5000 0.85514(6) 0.01930(12) Uani 1 2 d S T P A .
Cl1 Cl 0.52487(17) 0.5000 0.49064(11) 0.0282(2) Uani 1 2 d S T P . .
Cl2 Cl 1.00222(16) 0.5000 0.66962(11) 0.0310(2) Uani 1 2 d S T P . .
S1 S 0.61682(15) 0.62434(5) 0.85991(9) 0.02627(17) Uani 1 1 d . . . . .
S2 S 0.68890(14) 0.76570(6) 0.74556(10) 0.0295(2) Uani 1 1 d . . . . .
P1 P 0.55759(17) 0.5000 1.02099(10) 0.0222(2) Uani 1 2 d DS T P . .
N1 N 0.7134(5) 0.63108(18) 0.6653(3) 0.0226(7) Uani 1 1 d . . . . .
C1 C 0.6774(5) 0.6656(2) 0.7503(3) 0.0219(6) Uani 1 1 d . . . . .
C2 C 0.7366(6) 0.7598(2) 0.6179(4) 0.0282(7) Uani 1 1 d . . . . .
C3 C 0.7452(5) 0.6828(2) 0.5875(3) 0.0256(7) Uani 1 1 d . . . . .
C4 C 0.7824(6) 0.6638(3) 0.4878(3) 0.0324(8) Uani 1 1 d . . . . .
H4 H 0.7887 0.6116 0.4665 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8099(7) 0.7234(3) 0.4202(4) 0.0393(10) Uani 1 1 d . . . . .
H5 H 0.8345 0.7116 0.3515 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8023(6) 0.8003(3) 0.4513(4) 0.0408(10) Uani 1 1 d . . . . .
H6 H 0.8230 0.8399 0.4039 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7648(6) 0.8198(2) 0.5504(4) 0.0349(8) Uani 1 1 d . . . . .
H7 H 0.7586 0.8720 0.5715 0.042 Uiso 1 1 calc R U . . .
C8 C 0.7619(8) 0.5000 1.1357(5) 0.0365(12) Uani 1 2 d S T P A .
C9 C 0.7658(11) 0.5000 1.2511(6) 0.053(2) Uani 1 2 d S T P . .
H9 H 0.6579 0.5000 1.2704 0.063 Uiso 1 2 calc R U P A .
C10 C 0.9241(14) 0.5000 1.3348(7) 0.064(3) Uani 1 2 d S T P A .
H10 H 0.9265 0.5000 1.4119 0.077 Uiso 1 2 calc R U P . .
C11 C 1.0845(12) 0.5000 1.3051(8) 0.066(3) Uani 1 2 d S T P . .
H11 H 1.1949 0.5000 1.3626 0.080 Uiso 1 2 calc R U P A .
C12 C 1.0810(10) 0.5000 1.1946(8) 0.072(3) Uani 1 2 d S T P A .
H12 H 1.1887 0.5000 1.1750 0.087 Uiso 1 2 calc R U P . .
C13 C 0.9174(9) 0.5000 1.1092(6) 0.0508(19) Uani 1 2 d S T P . .
H13 H 0.9155 0.5000 1.0322 0.061 Uiso 1 2 calc R U P A .
C14 C 0.4368(17) 0.5834(6) 1.0506(11) 0.0314(11) Uani 0.5 1 d DG U P A 1
C15 C 0.5059(13) 0.6220(7) 1.1523(11) 0.052(3) Uani 0.5 1 d G U P A 1
H15 H 0.6169 0.6069 1.2024 0.063 Uiso 0.5 1 calc R U P A 1
C16 C 0.4126(14) 0.6827(7) 1.1807(9) 0.069(4) Uani 0.5 1 d G U P A 1
H16 H 0.4598 0.7091 1.2502 0.083 Uiso 0.5 1 calc R U P A 1
C17 C 0.2502(14) 0.7047(5) 1.1074(10) 0.063(3) Uani 0.5 1 d G U P A 1
H17 H 0.1864 0.7462 1.1268 0.075 Uiso 0.5 1 calc R U P A 1
C18 C 0.1811(13) 0.6661(6) 1.0057(8) 0.053(3) Uani 0.5 1 d G U P A 1
H18 H 0.0701 0.6812 0.9556 0.063 Uiso 0.5 1 calc R U P A 1
C19 C 0.2744(16) 0.6055(6) 0.9773(9) 0.046(3) Uani 0.5 1 d G U P A 1
H19 H 0.2271 0.5791 0.9077 0.055 Uiso 0.5 1 calc R U P A 1
C14A C 0.4197(16) 0.5789(6) 1.0456(12) 0.0314(11) Uani 0.5 1 d DG U P A 2
C15A C 0.4710(14) 0.6325(7) 1.1322(11) 0.055(3) Uani 0.5 1 d G U P A 2
H15A H 0.5842 0.6287 1.1866 0.066 Uiso 0.5 1 calc R U P A 2
C16A C 0.3567(17) 0.6918(6) 1.1394(9) 0.065(3) Uani 0.5 1 d G U P A 2
H16A H 0.3918 0.7285 1.1986 0.078 Uiso 0.5 1 calc R U P A 2
C17A C 0.1911(14) 0.6974(5) 1.0599(11) 0.063(3) Uani 0.5 1 d G U P A 2
H17A H 0.1130 0.7380 1.0648 0.075 Uiso 0.5 1 calc R U P A 2
C18A C 0.1399(12) 0.6438(6) 0.9732(10) 0.058(3) Uani 0.5 1 d G U P A 2
H18A H 0.0267 0.6476 0.9189 0.069 Uiso 0.5 1 calc R U P A 2
C19A C 0.2542(17) 0.5845(6) 0.9661(10) 0.051(3) Uani 0.5 1 d G U P A 2
H19A H 0.2191 0.5478 0.9069 0.061 Uiso 0.5 1 calc R U P A 2


_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 N1 2.290(3) . ?
Sn1 N1 2.290(3) 2_565 ?
Sn1 Cl1 2.3814(12) . ?
Sn1 Cl2 2.3881(12) . ?
Sn1 Ni1 2.4494(7) . ?
Ni1 S1 2.1623(9) . ?
Ni1 S1 2.1624(9) 2_565 ?
Ni1 P1 2.2362(14) . ?
S1 C1 1.723(3) . ?
S2 C2 1.733(5) . ?
S2 C1 1.744(4) . ?
P1 C8 1.810(6) . ?
P1 C14 1.831(3) . ?
P1 C14 1.831(3) 2_565 ?
P1 C14A 1.831(3) . ?
P1 C14A 1.831(3) 2_565 ?
N1 C1 1.315(4) . ?
N1 C3 1.393(5) . ?
C2 C7 1.395(6) . ?
C2 C3 1.399(6) . ?
C3 C4 1.391(6) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.361(10) . ?
C8 C9 1.422(9) . ?
C9 C10 1.369(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.419(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.362(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N1 168.45(15) . 2_565 ?
N1 Sn1 Cl1 86.21(9) . . ?
N1 Sn1 Cl1 86.21(9) 2_565 . ?
N1 Sn1 Cl2 86.74(10) . . ?
N1 Sn1 Cl2 86.74(10) 2_565 . ?
Cl1 Sn1 Cl2 104.46(5) . . ?
N1 Sn1 Ni1 95.77(8) . . ?
N1 Sn1 Ni1 95.77(8) 2_565 . ?
Cl1 Sn1 Ni1 128.92(4) . . ?
Cl2 Sn1 Ni1 126.63(4) . . ?
S1 Ni1 S1 176.91(6) . 2_565 ?
S1 Ni1 P1 88.50(3) . . ?
S1 Ni1 P1 88.50(3) 2_565 . ?
S1 Ni1 Sn1 91.46(3) . . ?
S1 Ni1 Sn1 91.47(3) 2_565 . ?
P1 Ni1 Sn1 175.44(5) . . ?
C1 S1 Ni1 113.15(12) . . ?
C2 S2 C1 89.98(19) . . ?
C8 P1 C14 103.9(4) . . ?
C8 P1 C14 103.9(4) . 2_565 ?
C14 P1 C14 104.7(10) . 2_565 ?
C8 P1 C14A 107.8(4) . . ?
C8 P1 C14A 107.8(4) . 2_565 ?
C14A P1 C14A 97.0(11) . 2_565 ?
C8 P1 Ni1 110.1(2) . . ?
C14 P1 Ni1 116.4(5) . . ?
C14 P1 Ni1 116.4(5) 2_565 . ?
C14A P1 Ni1 116.6(5) . . ?
C14A P1 Ni1 116.6(5) 2_565 . ?
C1 N1 C3 112.7(3) . . ?
C1 N1 Sn1 111.4(2) . . ?
C3 N1 Sn1 135.9(3) . . ?
N1 C1 S1 128.1(3) . . ?
N1 C1 S2 113.8(3) . . ?
S1 C1 S2 118.1(2) . . ?
C7 C2 C3 121.6(4) . . ?
C7 C2 S2 128.3(4) . . ?
C3 C2 S2 110.1(3) . . ?
C4 C3 N1 126.1(4) . . ?
C4 C3 C2 120.4(4) . . ?
N1 C3 C2 113.4(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 117.6(4) . . ?
C6 C7 H7 121.2 . . ?
C2 C7 H7 121.2 . . ?
C13 C8 C9 119.3(7) . . ?
C13 C8 P1 118.0(5) . . ?
C9 C8 P1 122.7(6) . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.3(8) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.9(8) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.8(7) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 P1 118.4(7) . . ?
C19 C14 P1 121.5(7) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A P1 125.4(7) . . ?
C19A C14A P1 114.6(7) . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C14A C19A H19A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 S1 175.6(3) . . . . ?
Sn1 N1 C1 S1 -4.1(5) . . . . ?
C3 N1 C1 S2 -2.6(5) . . . . ?
Sn1 N1 C1 S2 177.74(18) . . . . ?
Ni1 S1 C1 N1 3.5(4) . . . . ?
Ni1 S1 C1 S2 -178.41(16) . . . . ?
C2 S2 C1 N1 2.3(3) . . . . ?
C2 S2 C1 S1 -176.0(2) . . . . ?
C1 S2 C2 C7 178.9(4) . . . . ?
C1 S2 C2 C3 -1.4(3) . . . . ?
C1 N1 C3 C4 -178.4(4) . . . . ?
Sn1 N1 C3 C4 1.1(7) . . . . ?
C1 N1 C3 C2 1.5(5) . . . . ?
Sn1 N1 C3 C2 -179.0(3) . . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
S2 C2 C3 C4 -179.8(3) . . . . ?
C7 C2 C3 N1 180.0(4) . . . . ?
S2 C2 C3 N1 0.2(4) . . . . ?
N1 C3 C4 C5 179.8(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C5 C6 C7 C2 0.5(7) . . . . ?
C3 C2 C7 C6 -0.1(6) . . . . ?
S2 C2 C7 C6 179.6(3) . . . . ?
C14 P1 C8 C13 -125.4(5) . . . . ?
C14 P1 C8 C13 125.4(5) 2_565 . . . ?
C14A P1 C8 C13 -128.2(6) . . . . ?
C14A P1 C8 C13 128.2(6) 2_565 . . . ?
Ni1 P1 C8 C13 0.000(4) . . . . ?
C14 P1 C8 C9 54.6(5) . . . . ?
C14 P1 C8 C9 -54.6(5) 2_565 . . . ?
C14A P1 C8 C9 51.8(6) . . . . ?
C14A P1 C8 C9 -51.8(6) 2_565 . . . ?
Ni1 P1 C8 C9 180.000(5) . . . . ?
C13 C8 C9 C10 0.000(7) . . . . ?
P1 C8 C9 C10 180.000(6) . . . . ?
C8 C9 C10 C11 0.000(8) . . . . ?
C9 C10 C11 C12 0.000(8) . . . . ?
C10 C11 C12 C13 0.000(7) . . . . ?
C9 C8 C13 C12 0.000(6) . . . . ?
P1 C8 C13 C12 180.000(5) . . . . ?
C11 C12 C13 C8 0.000(6) . . . . ?
C8 P1 C14 C15 -7.2(8) . . . . ?
C14 P1 C14 C15 101.5(8) 2_565 . . . ?
Ni1 P1 C14 C15 -128.4(6) . . . . ?
C8 P1 C14 C19 176.7(7) . . . . ?
C14 P1 C14 C19 -74.6(10) 2_565 . . . ?
Ni1 P1 C14 C19 55.5(9) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
P1 C14 C15 C16 -176.2(11) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
P1 C14 C19 C18 176.0(11) . . . . ?
C8 P1 C14A C15A 4.9(10) . . . . ?
C14A P1 C14A C15A 116.1(8) 2_565 . . . ?
Ni1 P1 C14A C15A -119.5(8) . . . . ?
C8 P1 C14A C19A -177.7(6) . . . . ?
C14A P1 C14A C19A -66.4(10) 2_565 . . . ?
Ni1 P1 C14A C19A 58.0(8) . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
P1 C14A C15A C16A 177.3(12) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
P1 C14A C19A C18A -177.6(11) . . . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1000002'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C56 H48 Cl2 N4 O2 P2 Pd2 S4 Sn2, 2(C2 H6 O), C H2 Cl2 '
_chemical_formula_sum            'C61 H62 Cl4 N4 O4 P2 Pd2 S4 Sn2'
_chemical_formula_weight         1697.31

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'
S S 0.1246 0.1234 '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'
Pd Pd -0.9988 1.0072 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  -P2ac2ab

loop_
_symmetry_equiv_pos_as_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'
'-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                   16.4638(4)
_cell_length_b                   22.8991(5)
_cell_length_c                   17.3745(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6550.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    39650
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.48

_exptl_crystal_description       piece
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3368
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7176
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_process_details   XShape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53202
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         28.00
_reflns_number_total             7894
_reflns_number_gt                6160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
;
 The dichloromethane molecule is disordered by symmetry (inversion centre) 
 and eadp constraints and sadi restraints were applied:
 eadp c31 cl2 cl3
 sadi 0.001 c31 cl2 c31 cl3
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0304P)²+13.1704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7894
_refine_ls_number_parameters     381
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C31 C 0.4556(11) 0.5051(10) -0.0298(10) 0.129(3) Uani 0.50 1 d PD A 1
H31A H 0.4164 0.4763 -0.0502 0.154 Uiso 0.50 1 calc PR A 1
H31B H 0.4335 0.5448 -0.0387 0.154 Uiso 0.50 1 calc PR A 1
Cl2 Cl 0.5486(18) 0.4975(16) -0.0751(14) 0.129(3) Uani 0.50 1 d PD . 1
Cl3 Cl 0.4709(19) 0.4938(16) 0.0677(14) 0.129(3) Uani 0.50 1 d PD . 1
Sn1 Sn 0.933486(13) 0.449086(9) 0.043555(13) 0.02174(6) Uani 1 1 d . . .
Pd1 Pd 0.928624(14) 0.341395(10) 0.013305(14) 0.02031(6) Uani 1 1 d . . .
Cl1 Cl 0.82542(6) 0.47247(4) 0.13955(6) 0.0372(2) Uani 1 1 d . . .
S1 S 0.84285(5) 0.36323(4) -0.08782(5) 0.02709(17) Uani 1 1 d . . .
S2 S 1.02278(5) 0.32548(4) 0.10928(6) 0.02916(18) Uani 1 1 d . . .
P1 P 0.92994(5) 0.24003(3) -0.01384(5) 0.02083(16) Uani 1 1 d . . .
O1 O 0.96759(15) 0.53534(10) 0.04182(14) 0.0246(5) Uani 1 1 d . . .
H1O H 0.951(2) 0.5568(18) 0.071(3) 0.030 Uiso 1 1 d . . .
N1 N 0.84066(17) 0.47809(12) -0.04699(17) 0.0261(6) Uani 1 1 d . . .
N2 N 1.01908(17) 0.44001(12) 0.14832(17) 0.0258(6) Uani 1 1 d . . .
C1 C 0.8096(2) 0.43605(15) -0.0919(2) 0.0270(7) Uani 1 1 d . . .
C2 C 0.7485(2) 0.44966(18) -0.1453(2) 0.0366(8) Uani 1 1 d . . .
H2 H 0.7245 0.4195 -0.1752 0.044 Uiso 1 1 calc R . .
C3 C 0.7232(3) 0.5064(2) -0.1545(2) 0.0427(10) Uani 1 1 d . . .
H3 H 0.6832 0.5160 -0.1918 0.051 Uiso 1 1 calc R . .
C4 C 0.7572(3) 0.54946(18) -0.1083(2) 0.0408(9) Uani 1 1 d . . .
H4 H 0.7412 0.5891 -0.1137 0.049 Uiso 1 1 calc R . .
C5 C 0.8143(2) 0.53376(17) -0.0549(2) 0.0352(8) Uani 1 1 d . . .
H5 H 0.8362 0.5630 -0.0222 0.042 Uiso 1 1 calc R . .
C6 C 1.04318(19) 0.38567(14) 0.1669(2) 0.0234(7) Uani 1 1 d . . .
C7 C 1.0874(2) 0.37628(17) 0.2356(2) 0.0298(7) Uani 1 1 d . . .
H7 H 1.1019 0.3377 0.2503 0.036 Uiso 1 1 calc R . .
C8 C 1.1095(3) 0.42282(18) 0.2812(2) 0.0389(9) Uani 1 1 d . . .
H8 H 1.1403 0.4167 0.3267 0.047 Uiso 1 1 calc R . .
C9 C 1.0863(3) 0.47852(18) 0.2600(2) 0.0426(10) Uani 1 1 d . . .
H9 H 1.1016 0.5114 0.2901 0.051 Uiso 1 1 calc R . .
C10 C 1.0405(3) 0.48548(17) 0.1942(2) 0.0362(8) Uani 1 1 d . . .
H10 H 1.0231 0.5236 0.1805 0.043 Uiso 1 1 calc R . .
C11 C 1.0338(2) 0.21370(15) -0.0273(2) 0.0258(7) Uani 1 1 d . . .
C12 C 1.0864(2) 0.24964(18) -0.0684(3) 0.0385(9) Uani 1 1 d . . .
H12 H 1.0686 0.2869 -0.0856 0.046 Uiso 1 1 calc R . .
C13 C 1.1654(2) 0.2309(2) -0.0844(3) 0.0446(10) Uani 1 1 d . . .
H13 H 1.2006 0.2551 -0.1138 0.054 Uiso 1 1 calc R . .
C14 C 1.1925(2) 0.1782(2) -0.0583(2) 0.0439(10) Uani 1 1 d . . .
H14 H 1.2464 0.1659 -0.0692 0.053 Uiso 1 1 calc R . .
C15 C 1.1417(3) 0.1430(2) -0.0162(3) 0.0494(11) Uani 1 1 d . . .
H15 H 1.1607 0.1064 0.0022 0.059 Uiso 1 1 calc R . .
C16 C 1.0617(2) 0.16078(17) -0.0003(2) 0.0376(9) Uani 1 1 d . . .
H16 H 1.0268 0.1363 0.0291 0.045 Uiso 1 1 calc R . .
C17 C 0.87679(19) 0.21536(14) -0.10037(19) 0.0229(6) Uani 1 1 d . . .
C18 C 0.9143(2) 0.18538(16) -0.1599(2) 0.0295(7) Uani 1 1 d . . .
H18 H 0.9710 0.1779 -0.1576 0.035 Uiso 1 1 calc R . .
C19 C 0.8693(2) 0.16620(17) -0.2230(2) 0.0340(8) Uani 1 1 d . . .
H19 H 0.8953 0.1450 -0.2630 0.041 Uiso 1 1 calc R . .
C20 C 0.7872(2) 0.17795(17) -0.2274(2) 0.0330(8) Uani 1 1 d . . .
H20 H 0.7567 0.1652 -0.2707 0.040 Uiso 1 1 calc R . .
C21 C 0.7493(2) 0.20833(16) -0.1687(2) 0.0317(8) Uani 1 1 d . . .
H21 H 0.6929 0.2165 -0.1719 0.038 Uiso 1 1 calc R . .
C22 C 0.7932(2) 0.22701(14) -0.1052(2) 0.0265(7) Uani 1 1 d . . .
H22 H 0.7668 0.2477 -0.0650 0.032 Uiso 1 1 calc R . .
C23 C 0.8843(2) 0.19308(14) 0.0597(2) 0.0262(7) Uani 1 1 d . . .
C24 C 0.8553(3) 0.13735(18) 0.0412(3) 0.0424(10) Uani 1 1 d . . .
H24 H 0.8603 0.1232 -0.0100 0.051 Uiso 1 1 calc R . .
C25 C 0.8197(3) 0.1029(2) 0.0967(3) 0.0549(13) Uani 1 1 d . . .
H25 H 0.7999 0.0652 0.0834 0.066 Uiso 1 1 calc R . .
C26 C 0.8124(3) 0.1226(2) 0.1712(3) 0.0517(12) Uani 1 1 d . . .
H26 H 0.7877 0.0986 0.2091 0.062 Uiso 1 1 calc R . .
C27 C 0.8412(3) 0.17719(19) 0.1910(2) 0.0427(10) Uani 1 1 d . . .
H27 H 0.8368 0.1906 0.2426 0.051 Uiso 1 1 calc R . .
C28 C 0.8769(2) 0.21280(16) 0.1351(2) 0.0316(8) Uani 1 1 d . . .
H28 H 0.8960 0.2506 0.1486 0.038 Uiso 1 1 calc R . .
O2 O 0.9666(2) 0.62003(15) 0.1605(2) 0.0586(9) Uani 1 1 d . B 1
H2A H 1.0120 0.6361 0.1542 0.088 Uiso 1 1 calc R B 1
C29 C 0.9457(4) 0.6210(2) 0.2405(3) 0.0655(15) Uani 1 1 d . B 1
H29A H 0.9950 0.6123 0.2712 0.079 Uiso 1 1 calc R B 1
H29B H 0.9056 0.5898 0.2507 0.079 Uiso 1 1 calc R B 1
C30 C 0.9115(4) 0.6775(3) 0.2668(3) 0.0739(17) Uani 1 1 d . B 1
H30A H 0.9510 0.7087 0.2576 0.111 Uiso 1 1 calc R B 1
H30B H 0.8994 0.6752 0.3220 0.111 Uiso 1 1 calc R B 1
H30C H 0.8615 0.6858 0.2383 0.111 Uiso 1 1 calc R B 1


_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
C31 Cl2 1.73(2) . ?
C31 Cl3 1.73(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
Sn1 O1 2.054(2) . ?
Sn1 O1 2.232(2) 5_765 ?
Sn1 N1 2.292(3) . ?
Sn1 N2 2.311(3) . ?
Sn1 Cl1 2.4968(9) . ?
Sn1 Pd1 2.5227(3) . ?
Pd1 S2 2.3058(9) . ?
Pd1 S1 2.3089(9) . ?
Pd1 P1 2.3687(8) . ?
S1 C1 1.757(4) . ?
S2 C6 1.736(3) . ?
P1 C11 1.829(3) . ?
P1 C17 1.829(3) . ?
P1 C23 1.831(3) . ?
O1 H1O 0.76(4) . ?
N1 C1 1.341(5) . ?
N1 C5 1.354(5) . ?
N2 C6 1.345(4) . ?
N2 C10 1.358(4) . ?
C1 C2 1.403(5) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.415(5) . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.378(5) . ?
C11 C12 1.392(5) . ?
C12 C13 1.398(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.365(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 C22 1.404(4) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.391(5) . ?
C23 C24 1.400(5) . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O2 C29 1.432(6) . ?
O2 H2A 0.8400 . ?
C29 C30 1.482(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C31 Cl3 107(2) . . ?
Cl2 C31 H31A 110.2 . . ?
Cl3 C31 H31A 110.2 . . ?
Cl2 C31 H31B 110.2 . . ?
Cl3 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
O1 Sn1 O1 68.71(11) . 5_765 ?
O1 Sn1 N1 83.89(10) . . ?
O1 Sn1 N1 89.09(10) 5_765 . ?
O1 Sn1 N2 86.06(10) . . ?
O1 Sn1 N2 95.33(10) 5_765 . ?
N1 Sn1 N2 166.73(10) . . ?
O1 Sn1 Cl1 89.91(7) . . ?
O1 Sn1 Cl1 158.40(6) 5_765 . ?
N1 Sn1 Cl1 85.48(8) . . ?
N2 Sn1 Cl1 85.85(8) . . ?
O1 Sn1 Pd1 161.05(7) . . ?
O1 Sn1 Pd1 92.35(6) 5_765 . ?
N1 Sn1 Pd1 96.84(7) . . ?
N2 Sn1 Pd1 95.48(7) . . ?
Cl1 Sn1 Pd1 109.04(3) . . ?
S2 Pd1 S1 174.71(3) . . ?
S2 Pd1 P1 89.02(3) . . ?
S1 Pd1 P1 93.80(3) . . ?
S2 Pd1 Sn1 89.00(2) . . ?
S1 Pd1 Sn1 88.07(2) . . ?
P1 Pd1 Sn1 177.60(2) . . ?
C1 S1 Pd1 115.27(12) . . ?
C6 S2 Pd1 114.93(12) . . ?
C11 P1 C17 103.91(15) . . ?
C11 P1 C23 106.24(16) . . ?
C17 P1 C23 101.28(15) . . ?
C11 P1 Pd1 110.92(11) . . ?
C17 P1 Pd1 117.52(11) . . ?
C23 P1 Pd1 115.65(11) . . ?
Sn1 O1 Sn1 111.29(11) . 5_765 ?
Sn1 O1 H1O 121(3) . . ?
Sn1 O1 H1O 127(3) 5_765 . ?
C1 N1 C5 119.6(3) . . ?
C1 N1 Sn1 116.5(2) . . ?
C5 N1 Sn1 123.8(3) . . ?
C6 N2 C10 119.4(3) . . ?
C6 N2 Sn1 116.9(2) . . ?
C10 N2 Sn1 123.5(2) . . ?
N1 C1 C2 119.9(3) . . ?
N1 C1 S1 122.6(3) . . ?
C2 C1 S1 117.4(3) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C7 119.7(3) . . ?
N2 C6 S2 122.6(3) . . ?
C7 C6 S2 117.7(3) . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 122.7(4) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C16 C11 C12 119.2(3) . . ?
C16 C11 P1 123.9(3) . . ?
C12 C11 P1 116.9(3) . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.9(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C22 119.1(3) . . ?
C18 C17 P1 123.6(3) . . ?
C22 C17 P1 117.4(3) . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C28 C23 C24 118.8(3) . . ?
C28 C23 P1 120.2(3) . . ?
C24 C23 P1 121.0(3) . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.2(4) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O2 C29 C30 113.9(5) . . ?
O2 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
O2 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl3 C31 Cl2 Cl3 -112(20) . . . 5_665 ?
Cl3 C31 Cl2 C31 -6(2) . . . 5_665 ?
Cl2 C31 Cl3 Cl2 157(10) . . . 5_665 ?
Cl2 C31 Cl3 C31 7(3) . . . 5_665 ?
O1 Sn1 Pd1 S2 89.2(2) . . . . ?
O1 Sn1 Pd1 S2 90.92(7) 5_765 . . . ?
N1 Sn1 Pd1 S2 -179.72(8) . . . . ?
N2 Sn1 Pd1 S2 -4.66(8) . . . . ?
Cl1 Sn1 Pd1 S2 -92.15(4) . . . . ?
O1 Sn1 Pd1 S1 -86.4(2) . . . . ?
O1 Sn1 Pd1 S1 -84.68(7) 5_765 . . . ?
N1 Sn1 Pd1 S1 4.68(8) . . . . ?
N2 Sn1 Pd1 S1 179.74(7) . . . . ?
Cl1 Sn1 Pd1 S1 92.25(3) . . . . ?
P1 Pd1 S1 C1 173.67(13) . . . . ?
P1 Pd1 S2 C6 -172.12(12) . . . . ?
Sn1 Pd1 S2 C6 9.24(12) . . . . ?
S2 Pd1 P1 C11 -51.44(13) . . . . ?
S1 Pd1 P1 C11 124.09(12) . . . . ?
S2 Pd1 P1 C17 -170.73(12) . . . . ?
S1 Pd1 P1 C17 4.79(12) . . . . ?
S2 Pd1 P1 C23 69.61(13) . . . . ?
S1 Pd1 P1 C23 -114.87(13) . . . . ?
O1 Sn1 O1 Sn1 0.0 5_765 . . 5_765 ?
N1 Sn1 O1 Sn1 -91.40(12) . . . 5_765 ?
N2 Sn1 O1 Sn1 97.28(12) . . . 5_765 ?
Cl1 Sn1 O1 Sn1 -176.87(10) . . . 5_765 ?
Pd1 Sn1 O1 Sn1 1.9(3) . . . 5_765 ?
O1 Sn1 N1 C1 159.6(2) . . . . ?
O1 Sn1 N1 C1 90.9(2) 5_765 . . . ?
N2 Sn1 N1 C1 -159.4(4) . . . . ?
Cl1 Sn1 N1 C1 -110.1(2) . . . . ?
Pd1 Sn1 N1 C1 -1.4(2) . . . . ?
O1 Sn1 N1 C5 -23.0(3) . . . . ?
O1 Sn1 N1 C5 -91.7(3) 5_765 . . . ?
N2 Sn1 N1 C5 18.0(6) . . . . ?
Cl1 Sn1 N1 C5 67.4(3) . . . . ?
Pd1 Sn1 N1 C5 176.1(3) . . . . ?
O1 Sn1 N2 C6 -161.4(2) . . . . ?
O1 Sn1 N2 C6 -93.2(2) 5_765 . . . ?
N1 Sn1 N2 C6 157.8(4) . . . . ?
Cl1 Sn1 N2 C6 108.4(2) . . . . ?
Pd1 Sn1 N2 C6 -0.4(2) . . . . ?
O1 Sn1 N2 C10 23.7(3) . . . . ?
O1 Sn1 N2 C10 91.9(3) 5_765 . . . ?
N1 Sn1 N2 C10 -17.1(6) . . . . ?
Cl1 Sn1 N2 C10 -66.5(3) . . . . ?
Pd1 Sn1 N2 C10 -175.2(3) . . . . ?
C5 N1 C1 C2 -1.8(5) . . . . ?
Sn1 N1 C1 C2 175.8(3) . . . . ?
C5 N1 C1 S1 177.7(3) . . . . ?
Sn1 N1 C1 S1 -4.8(4) . . . . ?
Pd1 S1 C1 N1 9.5(3) . . . . ?
Pd1 S1 C1 C2 -171.0(2) . . . . ?
N1 C1 C2 C3 3.3(6) . . . . ?
S1 C1 C2 C3 -176.1(3) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C1 N1 C5 C4 -0.9(6) . . . . ?
Sn1 N1 C5 C4 -178.3(3) . . . . ?
C3 C4 C5 N1 2.0(6) . . . . ?
C10 N2 C6 C7 2.7(5) . . . . ?
Sn1 N2 C6 C7 -172.4(2) . . . . ?
C10 N2 C6 S2 -176.9(3) . . . . ?
Sn1 N2 C6 S2 8.0(4) . . . . ?
Pd1 S2 C6 N2 -12.7(3) . . . . ?
Pd1 S2 C6 C7 167.7(2) . . . . ?
N2 C6 C7 C8 -3.5(5) . . . . ?
S2 C6 C7 C8 176.1(3) . . . . ?
C6 C7 C8 C9 1.6(6) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C6 N2 C10 C9 -0.1(6) . . . . ?
Sn1 N2 C10 C9 174.7(3) . . . . ?
C8 C9 C10 N2 -1.8(7) . . . . ?
C17 P1 C11 C16 -92.4(3) . . . . ?
C23 P1 C11 C16 14.0(4) . . . . ?
Pd1 P1 C11 C16 140.4(3) . . . . ?
C17 P1 C11 C12 86.7(3) . . . . ?
C23 P1 C11 C12 -167.0(3) . . . . ?
Pd1 P1 C11 C12 -40.5(3) . . . . ?
C16 C11 C12 C13 2.5(6) . . . . ?
P1 C11 C12 C13 -176.6(3) . . . . ?
C11 C12 C13 C14 -1.8(7) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C12 C11 C16 C15 -1.7(6) . . . . ?
P1 C11 C16 C15 177.3(3) . . . . ?
C14 C15 C16 C11 0.3(7) . . . . ?
C11 P1 C17 C18 -1.8(3) . . . . ?
C23 P1 C17 C18 -111.9(3) . . . . ?
Pd1 P1 C17 C18 121.2(3) . . . . ?
C11 P1 C17 C22 177.2(3) . . . . ?
C23 P1 C17 C22 67.1(3) . . . . ?
Pd1 P1 C17 C22 -59.8(3) . . . . ?
C22 C17 C18 C19 -1.1(5) . . . . ?
P1 C17 C18 C19 177.8(3) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C17 0.3(5) . . . . ?
C18 C17 C22 C21 0.4(5) . . . . ?
P1 C17 C22 C21 -178.7(3) . . . . ?
C11 P1 C23 C28 101.8(3) . . . . ?
C17 P1 C23 C28 -150.0(3) . . . . ?
Pd1 P1 C23 C28 -21.8(3) . . . . ?
C11 P1 C23 C24 -79.1(3) . . . . ?
C17 P1 C23 C24 29.1(3) . . . . ?
Pd1 P1 C23 C24 157.3(3) . . . . ?
C28 C23 C24 C25 0.4(6) . . . . ?
P1 C23 C24 C25 -178.7(4) . . . . ?
C23 C24 C25 C26 -0.4(8) . . . . ?
C24 C25 C26 C27 -0.2(8) . . . . ?
C25 C26 C27 C28 0.7(7) . . . . ?
C24 C23 C28 C27 0.2(6) . . . . ?
P1 C23 C28 C27 179.3(3) . . . . ?
C26 C27 C28 C23 -0.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1000003'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C40 H32 Cl8 N8 Pd4 S8 Sn4), 2(C4 H8 O)'
_chemical_formula_sum            'C48 H48 Cl8 N8 O2 Pd4 S8 Sn4'
_chemical_formula_weight         2209.38

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4
_symmetry_space_group_name_Hall  I-4

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

_cell_length_a                   11.8143(3)
_cell_length_b                   11.8143(3)
_cell_length_c                   24.1508(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3370.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    47050
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      32.15

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5034
_exptl_absorpt_correction_T_max  0.6454
_exptl_absorpt_process_details   XShape

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40152
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         29.97
_reflns_number_total             4938
_reflns_number_gt                4795
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'

_refine_special_details          
;
 The crystal was refined as a racemic twin (0.73:0.27). Both thf molecules 
 are located on a 4-fold rotoinversion axis. The refinement was carried out 
 by using sadi restraints for the C-O distances and the (1,2)-, (1,3)- and 
 (1,4)-C-C distances. The anisotropic displacement ellipsoids of the C- and 
 O- atoms were contstrained by eadp.
 eadp o1 c11 c12 c13 c14
 sadi 0.001 o1 c11 o1 c14  o2 c15 o2 c18
 sadi 0.001 c11 c12 c12 c13 c13 c14 c15 c16 c16 c17 c17 c18
 sadi 0.001 c11 c14 c15 c18
 sadi 0.001 c11 c13 c12 c14 c15 c17 c16 c18
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0094P)²+7.8636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         4938
_refine_ls_number_parameters     206
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0400
_refine_ls_wR_factor_gt          0.0394
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4935(12) 0.0444(16) 0.8083(7) 0.097(4) Uani 0.25 1 d PD A -1
C11 C 0.4069(13) 0.004(4) 0.7707(7) 0.097(4) Uani 0.25 1 d PD A -1
H11A H 0.3368 0.0487 0.7747 0.117 Uiso 0.25 1 calc PR A -1
H11B H 0.3891 -0.0768 0.7785 0.117 Uiso 0.25 1 calc PR A -1
C12 C 0.4542(14) 0.016(4) 0.7142(7) 0.097(4) Uani 0.25 1 d PD A -1
H12A H 0.4255 -0.0443 0.6896 0.117 Uiso 0.25 1 calc PR A -1
H12B H 0.4335 0.0905 0.6984 0.117 Uiso 0.25 1 calc PR A -1
C13 C 0.5786(14) 0.007(4) 0.7208(7) 0.097(4) Uani 0.25 1 d PD A -1
H13A H 0.6176 0.0664 0.6992 0.117 Uiso 0.25 1 calc PR A -1
H13B H 0.6056 -0.0681 0.7082 0.117 Uiso 0.25 1 calc PR A -1
C14 C 0.6002(15) 0.022(4) 0.7808(8) 0.097(4) Uani 0.25 1 d PD A -1
H14A H 0.6350 -0.0477 0.7963 0.117 Uiso 0.25 1 calc PR A -1
H14B H 0.6531 0.0855 0.7868 0.117 Uiso 0.25 1 calc PR A -1
O2 O 0.042(2) -0.038(2) 0.5475(9) 0.133(6) Uani 0.25 1 d PD B -2
C15 C 0.1009(19) -0.074(3) 0.4979(10) 0.133(6) Uani 0.25 1 d PD B -2
H15A H 0.1251 -0.1543 0.4999 0.160 Uiso 0.25 1 calc PR B -2
H15B H 0.1667 -0.0254 0.4892 0.160 Uiso 0.25 1 calc PR B -2
C16 C 0.006(2) -0.057(3) 0.4587(11) 0.133(6) Uani 0.25 1 d PD B -2
H16A H -0.0473 -0.1217 0.4602 0.160 Uiso 0.25 1 calc PR B -2
H16B H 0.0345 -0.0494 0.4203 0.160 Uiso 0.25 1 calc PR B -2
C17 C -0.051(3) 0.049(3) 0.4768(12) 0.133(6) Uani 0.25 1 d PD B -2
H17A H -0.1338 0.0392 0.4768 0.160 Uiso 0.25 1 calc PR B -2
H17B H -0.0307 0.1122 0.4519 0.160 Uiso 0.25 1 calc PR B -2
C18 C -0.008(4) 0.070(3) 0.5336(11) 0.133(6) Uani 0.25 1 d PD B -2
H18A H 0.0484 0.1319 0.5341 0.160 Uiso 0.25 1 calc PR B -2
H18B H -0.0711 0.0895 0.5592 0.160 Uiso 0.25 1 calc PR B -2
Pd1 Pd 0.051365(16) 0.126949(17) 0.064937(7) 0.01985(4) Uani 1 1 d . . .
Sn1 Sn 0.229475(15) 0.113519(17) 0.118867(7) 0.02474(4) Uani 1 1 d . . .
Cl1 Cl 0.34603(7) -0.03539(8) 0.15000(3) 0.04135(19) Uani 1 1 d . . .
Cl2 Cl 0.33325(10) 0.27705(10) 0.14568(4) 0.0575(3) Uani 1 1 d . . .
S1 S -0.04529(7) 0.14838(10) 0.14693(3) 0.0446(2) Uani 1 1 d . . .
S2 S 0.14975(5) 0.12876(5) -0.01811(2) 0.01876(11) Uani 1 1 d . . .
N1 N 0.1518(2) 0.1208(3) 0.20418(10) 0.0395(7) Uani 1 1 d . . .
N2 N 0.3471(2) 0.1243(2) 0.04023(10) 0.0270(5) Uani 1 1 d . . .
C1 C 0.0397(3) 0.1379(4) 0.20619(12) 0.0498(10) Uani 1 1 d . . .
C2 C -0.0148(4) 0.1490(7) 0.25800(16) 0.094(2) Uani 1 1 d . . .
H2 H -0.0944 0.1595 0.2599 0.113 Uiso 1 1 calc R . .
C3 C 0.0488(4) 0.1442(7) 0.30575(15) 0.099(3) Uani 1 1 d . . .
H3 H 0.0131 0.1525 0.3408 0.119 Uiso 1 1 calc R . .
C4 C 0.1648(4) 0.1274(6) 0.30287(15) 0.0748(17) Uani 1 1 d . . .
H4 H 0.2093 0.1229 0.3356 0.090 Uiso 1 1 calc R . .
C5 C 0.2140(3) 0.1172(4) 0.25146(13) 0.0514(10) Uani 1 1 d . . .
H5 H 0.2936 0.1074 0.2490 0.062 Uiso 1 1 calc R . .
C6 C 0.2999(2) 0.1319(2) -0.01047(11) 0.0245(5) Uani 1 1 d . . .
C7 C 0.3670(3) 0.1449(3) -0.05803(14) 0.0393(7) Uani 1 1 d . . .
H7 H 0.3327 0.1489 -0.0936 0.047 Uiso 1 1 calc R . .
C8 C 0.4835(3) 0.1519(4) -0.05278(17) 0.0537(11) Uani 1 1 d . . .
H8 H 0.5301 0.1613 -0.0845 0.064 Uiso 1 1 calc R . .
C9 C 0.5311(3) 0.1450(4) -0.00002(18) 0.0513(10) Uani 1 1 d . . .
H9 H 0.6109 0.1496 0.0046 0.062 Uiso 1 1 calc R . .
C10 C 0.4620(3) 0.1313(3) 0.04524(15) 0.0379(7) Uani 1 1 d . . .
H10 H 0.4951 0.1265 0.0810 0.045 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C14 1.450(15) . ?
O1 C11 1.450(15) . ?
C11 C12 1.482(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.482(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.482(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O2 C15 1.451(15) . ?
O2 C18 1.451(15) . ?
C15 C16 1.482(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.482(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.482(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Pd1 S1 2.2999(8) . ?
Pd1 S2 2.3182(6) . ?
Pd1 S2 2.4250(6) 4 ?
Pd1 Sn1 2.4798(3) . ?
Pd1 Pd1 3.2359(4) 2 ?
Sn1 N1 2.257(3) . ?
Sn1 N2 2.356(3) . ?
Sn1 Cl1 2.3572(8) . ?
Sn1 Cl2 2.3781(9) . ?
S1 C1 1.753(3) . ?
S2 C6 1.784(3) . ?
S2 Pd1 2.4250(6) 3 ?
N1 C1 1.340(5) . ?
N1 C5 1.359(4) . ?
N2 C6 1.348(4) . ?
N2 C10 1.366(4) . ?
C1 C2 1.413(5) . ?
C2 C3 1.378(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.404(4) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O1 C11 105.4(15) . . ?
O1 C11 C12 106.1(15) . . ?
O1 C11 H11A 110.5 . . ?
C12 C11 H11A 110.5 . . ?
O1 C11 H11B 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C13 C12 C11 105.5(6) . . ?
C13 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
C12 C13 C14 105.5(6) . . ?
C12 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
O1 C14 C13 108.6(12) . . ?
O1 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O1 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
C15 O2 C18 105.4(15) . . ?
O2 C15 C16 97.2(15) . . ?
O2 C15 H15A 112.3 . . ?
C16 C15 H15A 112.3 . . ?
O2 C15 H15B 112.3 . . ?
C16 C15 H15B 112.3 . . ?
H15A C15 H15B 109.9 . . ?
C15 C16 C17 105.5(6) . . ?
C15 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
C16 C17 C18 105.5(6) . . ?
C16 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
C16 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.8 . . ?
O2 C18 C17 101.6(13) . . ?
O2 C18 H18A 111.4 . . ?
C17 C18 H18A 111.4 . . ?
O2 C18 H18B 111.4 . . ?
C17 C18 H18B 111.4 . . ?
H18A C18 H18B 109.3 . . ?
S1 Pd1 S2 173.15(4) . . ?
S1 Pd1 S2 87.34(2) . 4 ?
S2 Pd1 S2 92.034(16) . 4 ?
S1 Pd1 Sn1 88.63(2) . . ?
S2 Pd1 Sn1 91.692(17) . . ?
S2 Pd1 Sn1 175.372(17) 4 . ?
S1 Pd1 Pd1 85.17(3) . 2 ?
S2 Pd1 Pd1 101.341(16) . 2 ?
S2 Pd1 Pd1 76.928(16) 4 2 ?
Sn1 Pd1 Pd1 105.008(9) . 2 ?
N1 Sn1 N2 166.74(9) . . ?
N1 Sn1 Cl1 88.56(8) . . ?
N2 Sn1 Cl1 87.31(7) . . ?
N1 Sn1 Cl2 86.00(9) . . ?
N2 Sn1 Cl2 82.62(6) . . ?
Cl1 Sn1 Cl2 102.61(4) . . ?
N1 Sn1 Pd1 97.57(7) . . ?
N2 Sn1 Pd1 94.21(6) . . ?
Cl1 Sn1 Pd1 135.31(3) . . ?
Cl2 Sn1 Pd1 121.91(3) . . ?
C1 S1 Pd1 114.26(12) . . ?
C6 S2 Pd1 114.16(9) . . ?
C6 S2 Pd1 100.19(10) . 3 ?
Pd1 S2 Pd1 109.86(3) . 3 ?
C1 N1 C5 120.6(3) . . ?
C1 N1 Sn1 116.15(19) . . ?
C5 N1 Sn1 123.1(2) . . ?
C6 N2 C10 119.2(3) . . ?
C6 N2 Sn1 119.48(18) . . ?
C10 N2 Sn1 121.2(2) . . ?
N1 C1 C2 119.7(3) . . ?
N1 C1 S1 123.2(2) . . ?
C2 C1 S1 117.1(3) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 C7 121.1(3) . . ?
N2 C6 S2 120.2(2) . . ?
C7 C6 S2 118.6(2) . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 121.8(3) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 O1 C11 C12 -30(4) . . . . ?
O1 C11 C12 C13 28(3) . . . . ?
C11 C12 C13 C14 -15(2) . . . . ?
C11 O1 C14 C13 20(4) . . . . ?
C12 C13 C14 O1 -3(3) . . . . ?
C18 O2 C15 C16 -50(3) . . . . ?
O2 C15 C16 C17 39(2) . . . . ?
C15 C16 C17 C18 -16(2) . . . . ?
C15 O2 C18 C17 41(3) . . . . ?
C16 C17 C18 O2 -15(2) . . . . ?
S1 Pd1 Sn1 N1 3.73(10) . . . . ?
S2 Pd1 Sn1 N1 176.89(9) . . . . ?
Pd1 Pd1 Sn1 N1 -80.90(9) 2 . . . ?
S1 Pd1 Sn1 N2 -170.19(7) . . . . ?
S2 Pd1 Sn1 N2 2.96(7) . . . . ?
Pd1 Pd1 Sn1 N2 105.18(6) 2 . . . ?
S1 Pd1 Sn1 Cl1 99.38(4) . . . . ?
S2 Pd1 Sn1 Cl1 -87.47(3) . . . . ?
Pd1 Pd1 Sn1 Cl1 14.75(3) 2 . . . ?
S1 Pd1 Sn1 Cl2 -86.26(4) . . . . ?
S2 Pd1 Sn1 Cl2 86.89(4) . . . . ?
Pd1 Pd1 Sn1 Cl2 -170.89(3) 2 . . . ?
S2 Pd1 S1 C1 178.8(2) 4 . . . ?
Sn1 Pd1 S1 C1 -3.5(2) . . . . ?
Pd1 Pd1 S1 C1 101.7(2) 2 . . . ?
S2 Pd1 S2 C6 172.54(11) 4 . . . ?
Sn1 Pd1 S2 C6 -4.71(10) . . . . ?
Pd1 Pd1 S2 C6 -110.39(10) 2 . . . ?
S2 Pd1 S2 Pd1 -75.863(13) 4 . . 3 ?
Sn1 Pd1 S2 Pd1 106.88(2) . . . 3 ?
Pd1 Pd1 S2 Pd1 1.21(3) 2 . . 3 ?
N2 Sn1 N1 C1 147.9(4) . . . . ?
Cl1 Sn1 N1 C1 -140.2(3) . . . . ?
Cl2 Sn1 N1 C1 117.0(3) . . . . ?
Pd1 Sn1 N1 C1 -4.6(3) . . . . ?
N2 Sn1 N1 C5 -27.0(7) . . . . ?
Cl1 Sn1 N1 C5 44.9(4) . . . . ?
Cl2 Sn1 N1 C5 -57.9(4) . . . . ?
Pd1 Sn1 N1 C5 -179.6(3) . . . . ?
N1 Sn1 N2 C6 -154.0(4) . . . . ?
Cl1 Sn1 N2 C6 134.0(2) . . . . ?
Cl2 Sn1 N2 C6 -122.9(2) . . . . ?
Pd1 Sn1 N2 C6 -1.3(2) . . . . ?
N1 Sn1 N2 C10 21.2(6) . . . . ?
Cl1 Sn1 N2 C10 -50.8(3) . . . . ?
Cl2 Sn1 N2 C10 52.3(3) . . . . ?
Pd1 Sn1 N2 C10 173.9(3) . . . . ?
C5 N1 C1 C2 -1.9(8) . . . . ?
Sn1 N1 C1 C2 -177.0(5) . . . . ?
C5 N1 C1 S1 177.8(4) . . . . ?
Sn1 N1 C1 S1 2.7(6) . . . . ?
Pd1 S1 C1 N1 1.0(5) . . . . ?
Pd1 S1 C1 C2 -179.2(5) . . . . ?
N1 C1 C2 C3 1.4(11) . . . . ?
S1 C1 C2 C3 -178.4(6) . . . . ?
C1 C2 C3 C4 -0.8(13) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C1 N1 C5 C4 2.0(8) . . . . ?
Sn1 N1 C5 C4 176.7(5) . . . . ?
C3 C4 C5 N1 -1.4(10) . . . . ?
C10 N2 C6 C7 1.0(5) . . . . ?
Sn1 N2 C6 C7 176.4(2) . . . . ?
C10 N2 C6 S2 -177.5(3) . . . . ?
Sn1 N2 C6 S2 -2.2(3) . . . . ?
Pd1 S2 C6 N2 5.1(3) . . . . ?
Pd1 S2 C6 N2 -112.3(2) 3 . . . ?
Pd1 S2 C6 C7 -173.5(2) . . . . ?
Pd1 S2 C6 C7 69.2(3) 3 . . . ?
N2 C6 C7 C8 -1.0(6) . . . . ?
S2 C6 C7 C8 177.5(3) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C6 N2 C10 C9 -0.5(6) . . . . ?
Sn1 N2 C10 C9 -175.7(3) . . . . ?
C8 C9 C10 N2 -0.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.97
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.073
