# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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#
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data_jd01afi
_database_code_depnum_ccdc_archive 'CCDC 887847'
#TrackingRef '12005_web_deposit_cif_file_0_MARIAANGELESFERNANDEZIBANEZ_1340115261.ccdc_deposit.cif'


_audit_creation_date             2011-12-28T10:56:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         '2(C24 H32 N4 O8 Pd2 S2), C H2 Cl2'
_chemical_formula_sum            'C49 H66 Cl2 N8 O16 Pd4 S4'
_chemical_formula_weight         1647.88
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.4525(4)
_cell_length_b                   15.4860(10)
_cell_length_c                   46.1840(30)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6045.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12430
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      20.9
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_T_max  0.7454

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_number            45187
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             12387
_reflns_number_gt                9188
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0465P)^2^+60.6519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12387
_refine_ls_number_parameters     765
_refine_ls_number_restraints     732
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_diff_density_max         1.163
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.212

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.35460(10) 1.02625(6) 0.084950(19) 0.01186(19) Uani 1 1 d U . .
Pd2 Pd 0.50993(10) 0.84907(5) 0.069175(18) 0.01161(19) Uani 1 1 d U . .
N1 N 0.4023(10) 0.8147(6) 0.0310(2) 0.0136(13) Uani 1 1 d U . .
C2 C 0.3440(13) 0.7363(8) 0.0243(3) 0.0172(16) Uani 1 1 d U . .
H2 H 0.3476 0.6917 0.0384 0.021 Uiso 1 1 calc R . .
C3 C 0.2805(13) 0.7190(8) -0.0019(2) 0.0186(17) Uani 1 1 d U . .
H3 H 0.2446 0.6621 -0.0060 0.022 Uiso 1 1 calc R . .
C4 C 0.2666(13) 0.7811(8) -0.0229(3) 0.0201(17) Uani 1 1 d U . .
H4 H 0.2181 0.7688 -0.0410 0.024 Uiso 1 1 calc R . .
C5 C 0.3263(12) 0.8637(8) -0.0167(2) 0.0162(16) Uani 1 1 d U . .
H5 H 0.3232 0.9088 -0.0307 0.019 Uiso 1 1 calc R . .
C6 C 0.3897(12) 0.8765(7) 0.0106(2) 0.0132(14) Uani 1 1 d U . .
S7 S 0.4704(3) 0.97993(18) 0.02118(6) 0.0137(6) Uani 1 1 d U . .
O8 O 0.5019(10) 1.0231(5) -0.00545(15) 0.0181(13) Uani 1 1 d U . .
O9 O 0.6058(8) 0.9544(5) 0.03856(16) 0.0135(12) Uani 1 1 d U . .
N10 N 0.3537(10) 1.0274(6) 0.04084(19) 0.0134(12) Uani 1 1 d U . .
C11 C 0.2006(13) 1.0608(7) 0.0279(2) 0.0137(13) Uani 1 1 d U . .
H11 H 0.1842 1.0335 0.0085 0.016 Uiso 1 1 calc R . .
C12 C 0.0666(13) 1.0320(8) 0.0485(2) 0.0158(14) Uani 1 1 d U . .
C13 C 0.1231(12) 1.0464(8) 0.0797(2) 0.0155(16) Uani 1 1 d U . .
H13A H 0.0640 1.0071 0.0927 0.019 Uiso 1 1 calc R . .
H13B H 0.0980 1.1064 0.0855 0.019 Uiso 1 1 calc R . .
C14 C 0.0319(13) 0.9349(7) 0.0433(2) 0.0168(19) Uani 1 1 d U . .
H14A H -0.0014 0.9261 0.0232 0.025 Uiso 1 1 calc R . .
H14B H -0.0526 0.9160 0.0564 0.025 Uiso 1 1 calc R . .
H14C H 0.1277 0.9011 0.0471 0.025 Uiso 1 1 calc R . .
C15 C -0.0856(13) 1.0843(8) 0.0429(3) 0.0175(19) Uani 1 1 d U . .
H15A H -0.0687 1.1445 0.0486 0.026 Uiso 1 1 calc R . .
H15B H -0.1725 1.0598 0.0543 0.026 Uiso 1 1 calc R . .
H15C H -0.1124 1.0817 0.0223 0.026 Uiso 1 1 calc R . .
C16 C 0.2116(14) 1.1577(8) 0.0242(3) 0.0173(14) Uani 1 1 d U . .
O17 O 0.2732(10) 1.2074(5) 0.04151(18) 0.0223(16) Uani 1 1 d U . .
O18 O 0.1397(9) 1.1828(5) 0.00008(17) 0.0207(15) Uani 1 1 d U . .
C19 C 0.1356(16) 1.2749(8) -0.0045(3) 0.027(2) Uani 1 1 d U . .
H19A H 0.0559 1.3008 0.0082 0.040 Uiso 1 1 calc R . .
H19B H 0.1084 1.2868 -0.0248 0.040 Uiso 1 1 calc R . .
H19C H 0.2396 1.2996 -0.0002 0.040 Uiso 1 1 calc R . .
N20 N 0.3466(11) 1.0229(6) 0.12934(19) 0.0113(13) Uani 1 1 d U . .
C21 C 0.2250(13) 1.0433(7) 0.1469(2) 0.0140(16) Uani 1 1 d U . .
H21 H 0.1252 1.0547 0.1382 0.017 Uiso 1 1 calc R . .
C22 C 0.2357(14) 1.0484(7) 0.1758(2) 0.0151(17) Uani 1 1 d U . .
H22 H 0.1474 1.0663 0.1870 0.018 Uiso 1 1 calc R . .
C23 C 0.3780(13) 1.0273(7) 0.1892(2) 0.0151(16) Uani 1 1 d U . .
H23 H 0.3865 1.0285 0.2097 0.018 Uiso 1 1 calc R . .
C24 C 0.5070(15) 1.0044(6) 0.1725(2) 0.0160(15) Uani 1 1 d U . .
H24 H 0.6060 0.9911 0.1811 0.019 Uiso 1 1 calc R . .
C25 C 0.4875(14) 1.0016(6) 0.1428(2) 0.0125(14) Uani 1 1 d U . .
S26 S 0.6426(3) 0.97311(19) 0.11889(6) 0.0130(5) Uani 1 1 d U . .
O27 O 0.6221(8) 1.0322(5) 0.09480(16) 0.0133(12) Uani 1 1 d U . .
O28 O 0.7848(9) 0.9785(5) 0.13567(16) 0.0170(14) Uani 1 1 d U . .
N29 N 0.6080(10) 0.8789(6) 0.1076(2) 0.0125(12) Uani 1 1 d U . .
C30 C 0.6348(14) 0.8076(7) 0.1272(2) 0.0157(13) Uani 1 1 d U . .
H30 H 0.6301 0.8306 0.1475 0.019 Uiso 1 1 calc R . .
C31 C 0.4936(16) 0.7444(7) 0.1231(2) 0.0172(13) Uani 1 1 d U . .
C32 C 0.4575(13) 0.7385(7) 0.0904(2) 0.0160(16) Uani 1 1 d U . .
H32A H 0.3439 0.7251 0.0877 0.019 Uiso 1 1 calc R . .
H32B H 0.5195 0.6905 0.0819 0.019 Uiso 1 1 calc R . .
C33 C 0.7982(15) 0.7677(8) 0.1227(3) 0.0209(15) Uani 1 1 d U . .
O34 O 0.8937(10) 0.7546(5) 0.14220(19) 0.0243(17) Uani 1 1 d U . .
O35 O 0.8312(9) 0.7532(5) 0.09493(18) 0.0234(15) Uani 1 1 d U . .
C36 C 0.9953(15) 0.7296(8) 0.0894(3) 0.027(2) Uani 1 1 d U . .
H36A H 1.0639 0.7792 0.0935 0.041 Uiso 1 1 calc R . .
H36B H 1.0072 0.7128 0.0690 0.041 Uiso 1 1 calc R . .
H36C H 1.0252 0.6811 0.1019 0.041 Uiso 1 1 calc R . .
C37 C 0.5286(14) 0.6533(7) 0.1343(2) 0.0165(19) Uani 1 1 d U . .
H37A H 0.5750 0.6571 0.1537 0.025 Uiso 1 1 calc R . .
H37B H 0.6031 0.6245 0.1213 0.025 Uiso 1 1 calc R . .
H37C H 0.4300 0.6201 0.1352 0.025 Uiso 1 1 calc R . .
C38 C 0.3501(14) 0.7835(8) 0.1383(2) 0.0179(19) Uani 1 1 d U . .
H38A H 0.2628 0.7419 0.1382 0.027 Uiso 1 1 calc R . .
H38B H 0.3175 0.8363 0.1282 0.027 Uiso 1 1 calc R . .
H38C H 0.3779 0.7975 0.1584 0.027 Uiso 1 1 calc R . .
Pd41 Pd 0.70092(10) 0.20590(6) 0.20323(2) 0.0141(2) Uani 1 1 d U . .
Pd42 Pd 1.00080(11) 0.32515(5) 0.201411(18) 0.01338(19) Uani 1 1 d U . .
N41 N 0.5847(12) 0.2297(6) 0.1655(2) 0.0179(14) Uani 1 1 d U . .
C42 C 0.4296(15) 0.2353(8) 0.1602(3) 0.0208(17) Uani 1 1 d U . .
H42 H 0.3605 0.2349 0.1765 0.025 Uiso 1 1 calc R . .
C43 C 0.3624(16) 0.2416(8) 0.1335(3) 0.0235(18) Uani 1 1 d U . .
H43 H 0.2513 0.2485 0.1315 0.028 Uiso 1 1 calc R . .
C44 C 0.4566(14) 0.2377(8) 0.1096(3) 0.0238(18) Uani 1 1 d U . .
H44 H 0.4130 0.2432 0.0907 0.029 Uiso 1 1 calc R . .
C45 C 0.6168(14) 0.2257(8) 0.1134(3) 0.0215(17) Uani 1 1 d U . .
H45 H 0.6842 0.2179 0.0972 0.026 Uiso 1 1 calc R . .
C46 C 0.6797(14) 0.2252(8) 0.1417(3) 0.0196(15) Uani 1 1 d U . .
S47 S 0.8839(4) 0.2103(2) 0.14818(6) 0.0181(6) Uani 1 1 d U . .
O48 O 0.8914(9) 0.1508(5) 0.17251(16) 0.0174(12) Uani 1 1 d U . .
O49 O 0.9497(10) 0.1815(5) 0.12124(17) 0.0228(15) Uani 1 1 d U . .
N50 N 0.9610(11) 0.2988(6) 0.1587(2) 0.0186(13) Uani 1 1 d U . .
C51 C 0.9271(17) 0.3755(8) 0.1404(3) 0.0274(14) Uani 1 1 d U . .
H51 H 0.8091 0.3805 0.1402 0.033 Uiso 1 1 calc R . .
C52 C 0.9816(18) 0.4509(8) 0.1562(3) 0.0308(16) Uani 1 1 d U . .
C53 C 0.9422(17) 0.4431(8) 0.1872(3) 0.0284(18) Uani 1 1 d U . .
H53A H 0.8275 0.4529 0.1900 0.034 Uiso 1 1 calc R . .
H53B H 1.0004 0.4874 0.1983 0.034 Uiso 1 1 calc R . .
C54 C 0.9729(18) 0.3642(9) 0.1099(3) 0.0359(17) Uani 1 1 d U . .
O55 O 1.1032(12) 0.3516(7) 0.1008(2) 0.042(2) Uani 1 1 d U . .
O56 O 0.8474(13) 0.3767(7) 0.0914(2) 0.0432(19) Uani 1 1 d U . .
C57 C 0.876(2) 0.3633(11) 0.0607(3) 0.048(3) Uani 1 1 d U . .
H57A H 0.9262 0.4146 0.0525 0.073 Uiso 1 1 calc R . .
H57B H 0.7746 0.3529 0.0508 0.073 Uiso 1 1 calc R . .
H57C H 0.9448 0.3131 0.0580 0.073 Uiso 1 1 calc R . .
C58 C 0.9160(17) 0.5369(9) 0.1435(3) 0.034(2) Uani 1 1 d U . .
H58A H 0.9547 0.5443 0.1236 0.051 Uiso 1 1 calc R . .
H58B H 0.9520 0.5855 0.1554 0.051 Uiso 1 1 calc R . .
H58C H 0.8001 0.5352 0.1434 0.051 Uiso 1 1 calc R . .
C59 C 1.1731(17) 0.4557(9) 0.1523(3) 0.036(2) Uani 1 1 d U . .
H59A H 1.2210 0.4027 0.1599 0.054 Uiso 1 1 calc R . .
H59B H 1.2144 0.5055 0.1630 0.054 Uiso 1 1 calc R . .
H59C H 1.1991 0.4618 0.1317 0.054 Uiso 1 1 calc R . .
N60 N 1.0384(10) 0.3602(6) 0.2442(2) 0.0133(13) Uani 1 1 d U . .
C61 C 1.0713(12) 0.4398(8) 0.2545(3) 0.0139(10) Uani 1 1 d U . .
H61 H 1.0835 0.4860 0.2412 0.017 Uiso 1 1 calc R . .
C62 C 1.0877(12) 0.4565(8) 0.2833(2) 0.0138(10) Uani 1 1 d U . .
H62 H 1.1116 0.5137 0.2894 0.017 Uiso 1 1 calc R . .
C63 C 1.0707(12) 0.3929(7) 0.3040(3) 0.0136(10) Uani 1 1 d U . .
H63 H 1.0811 0.4045 0.3241 0.016 Uiso 1 1 calc R . .
C64 C 1.0361(11) 0.3080(7) 0.2932(2) 0.0133(10) Uani 1 1 d U . .
H64 H 1.0247 0.2609 0.3062 0.016 Uiso 1 1 calc R . .
C65 C 1.0200(12) 0.2953(7) 0.2643(2) 0.0130(10) Uani 1 1 d U . .
S66 S 0.9853(3) 0.19160(17) 0.24911(6) 0.0132(5) Uani 1 1 d U . .
O67 O 1.0726(8) 0.1925(5) 0.22191(16) 0.0119(12) Uani 1 1 d U . .
O68 O 1.0364(9) 0.1309(5) 0.27124(16) 0.0150(14) Uani 1 1 d U . .
N69 N 0.8020(11) 0.1844(6) 0.24153(19) 0.0148(12) Uani 1 1 d U . .
C70 C 0.6892(13) 0.1823(7) 0.2667(3) 0.0167(13) Uani 1 1 d U . .
H70 H 0.7454 0.1974 0.2851 0.020 Uiso 1 1 calc R . .
C71 C 0.5656(14) 0.2493(8) 0.2598(3) 0.0184(14) Uani 1 1 d U . .
C72 C 0.5174(14) 0.2385(7) 0.2283(2) 0.0156(16) Uani 1 1 d U . .
H72A H 0.4711 0.2932 0.2212 0.019 Uiso 1 1 calc R . .
H72B H 0.4350 0.1932 0.2269 0.019 Uiso 1 1 calc R . .
C73 C 0.6243(15) 0.0927(8) 0.2683(3) 0.0217(15) Uani 1 1 d U . .
O74 O 0.5896(10) 0.0445(6) 0.24877(18) 0.0250(17) Uani 1 1 d U . .
O75 O 0.5940(10) 0.0725(6) 0.2966(2) 0.0316(16) Uani 1 1 d U . .
C76 C 0.5098(19) -0.0100(8) 0.3005(3) 0.039(2) Uani 1 1 d U . .
H76A H 0.4215 -0.0131 0.2867 0.059 Uiso 1 1 calc R . .
H76B H 0.4691 -0.0138 0.3203 0.059 Uiso 1 1 calc R . .
H76C H 0.5828 -0.0580 0.2969 0.059 Uiso 1 1 calc R . .
C77 C 0.4218(14) 0.2418(8) 0.2795(3) 0.0185(19) Uani 1 1 d U . .
H77A H 0.3824 0.1823 0.2792 0.028 Uiso 1 1 calc R . .
H77B H 0.3386 0.2810 0.2727 0.028 Uiso 1 1 calc R . .
H77C H 0.4519 0.2573 0.2993 0.028 Uiso 1 1 calc R . .
C78 C 0.6333(14) 0.3393(8) 0.2641(3) 0.0204(19) Uani 1 1 d U . .
H78A H 0.6703 0.3455 0.2841 0.031 Uiso 1 1 calc R . .
H78B H 0.5511 0.3824 0.2602 0.031 Uiso 1 1 calc R . .
H78C H 0.7222 0.3481 0.2508 0.031 Uiso 1 1 calc R . .
C1W C 0.290(2) 0.4550(15) 0.0527(5) 0.089(8) Uani 1 1 d . . .
H1W1 H 0.2436 0.4397 0.0337 0.107 Uiso 0.811(19) 1 calc PR A 1
H1W2 H 0.2811 0.4044 0.0657 0.107 Uiso 0.811(19) 1 calc PR A 1
H1W3 H 0.3025 0.4652 0.0316 0.107 Uiso 0.189(19) 1 d PR A 2
H1W4 H 0.2215 0.4037 0.0550 0.107 Uiso 0.189(19) 1 d PR A 2
Cl1A Cl 0.4975(11) 0.4857(9) 0.0483(3) 0.150(6) Uani 0.811(19) 1 d P A 1
Cl1B Cl 0.492(5) 0.428(4) 0.0674(14) 0.150(6) Uani 0.189(19) 1 d P A 2
Cl2 Cl 0.1906(7) 0.5447(3) 0.06771(12) 0.0781(15) Uani 1 1 d . A .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0079(4) 0.0146(4) 0.0131(4) 0.0005(4) -0.0003(4) 0.0020(4)
Pd2 0.0100(4) 0.0114(4) 0.0135(4) -0.0013(3) -0.0018(4) 0.0007(4)
N1 0.007(3) 0.017(3) 0.017(3) -0.002(2) -0.001(3) 0.000(3)
C2 0.011(4) 0.021(3) 0.019(3) -0.005(3) 0.000(3) -0.003(3)
C3 0.011(4) 0.024(4) 0.021(4) -0.009(3) -0.001(3) -0.001(3)
C4 0.013(4) 0.027(4) 0.019(4) -0.008(3) -0.005(3) 0.003(3)
C5 0.009(4) 0.024(3) 0.016(3) -0.006(3) -0.001(3) 0.006(3)
C6 0.005(3) 0.019(3) 0.015(3) -0.002(2) 0.001(3) 0.000(3)
S7 0.0109(13) 0.0140(13) 0.0163(13) 0.0005(11) 0.0000(11) 0.0013(11)
O8 0.016(3) 0.021(3) 0.017(3) 0.003(3) 0.006(3) -0.001(3)
O9 0.009(3) 0.012(3) 0.020(3) 0.000(2) 0.000(2) -0.002(2)
N10 0.006(2) 0.019(3) 0.015(2) 0.004(2) 0.001(2) 0.002(2)
C11 0.009(3) 0.017(3) 0.016(3) 0.005(3) -0.002(2) 0.001(2)
C12 0.009(2) 0.021(3) 0.018(3) 0.006(3) -0.001(2) -0.001(3)
C13 0.009(3) 0.020(4) 0.018(3) 0.004(3) 0.001(2) 0.003(3)
C14 0.012(4) 0.021(4) 0.017(4) 0.009(3) 0.001(4) -0.002(3)
C15 0.011(3) 0.023(4) 0.019(4) 0.005(4) -0.005(3) 0.000(3)
C16 0.016(3) 0.017(3) 0.020(3) 0.006(3) -0.002(3) 0.003(3)
O17 0.024(4) 0.017(3) 0.025(4) 0.003(3) -0.002(3) 0.001(3)
O18 0.015(3) 0.020(3) 0.026(3) 0.010(3) -0.004(3) 0.005(3)
C19 0.021(4) 0.025(4) 0.035(5) 0.015(4) -0.004(4) 0.005(4)
N20 0.013(3) 0.006(3) 0.015(2) 0.002(3) 0.001(2) 0.004(3)
C21 0.016(3) 0.011(4) 0.015(3) 0.002(3) 0.001(3) 0.004(3)
C22 0.019(3) 0.012(4) 0.014(3) 0.002(3) 0.003(3) 0.003(3)
C23 0.020(4) 0.012(4) 0.014(3) -0.003(3) -0.002(3) 0.004(3)
C24 0.020(3) 0.013(4) 0.015(3) 0.001(3) -0.004(3) 0.003(3)
C25 0.016(3) 0.008(3) 0.014(2) 0.001(3) 0.000(2) 0.003(3)
S26 0.0100(12) 0.0128(13) 0.0162(13) -0.0013(11) -0.0039(11) 0.0021(11)
O27 0.011(2) 0.012(3) 0.017(3) -0.001(2) -0.003(2) -0.002(3)
O28 0.010(3) 0.018(3) 0.023(3) -0.002(3) -0.009(2) -0.001(3)
N29 0.012(3) 0.013(2) 0.013(2) -0.002(2) -0.001(2) 0.002(2)
C30 0.017(3) 0.014(3) 0.016(3) 0.002(2) 0.000(2) 0.004(2)
C31 0.018(3) 0.015(3) 0.018(3) 0.003(2) 0.001(3) 0.001(3)
C32 0.014(4) 0.014(3) 0.020(3) 0.004(3) 0.000(3) 0.001(3)
C33 0.017(3) 0.023(3) 0.022(3) 0.002(3) -0.002(3) 0.007(3)
O34 0.022(4) 0.026(4) 0.025(3) 0.001(3) -0.007(3) 0.007(3)
O35 0.014(3) 0.032(4) 0.024(3) -0.001(3) -0.002(3) 0.010(3)
C36 0.015(4) 0.038(5) 0.029(4) -0.004(4) 0.000(4) 0.010(4)
C37 0.022(4) 0.013(3) 0.015(4) 0.001(3) 0.001(4) 0.002(3)
C38 0.017(4) 0.018(4) 0.019(4) 0.001(4) 0.000(4) 0.003(4)
Pd41 0.0114(4) 0.0125(4) 0.0185(5) -0.0005(4) -0.0043(4) 0.0018(4)
Pd42 0.0136(4) 0.0118(4) 0.0147(4) -0.0020(3) -0.0016(4) 0.0025(4)
N41 0.017(2) 0.016(4) 0.021(3) 0.002(3) -0.005(2) 0.000(3)
C42 0.016(3) 0.021(4) 0.025(3) 0.003(3) -0.008(3) -0.003(3)
C43 0.019(3) 0.025(4) 0.026(4) 0.002(4) -0.008(3) -0.003(4)
C44 0.021(4) 0.025(4) 0.026(3) 0.005(4) -0.008(3) -0.005(3)
C45 0.020(3) 0.022(4) 0.023(3) 0.006(4) -0.005(3) -0.005(3)
C46 0.018(3) 0.019(4) 0.022(3) 0.006(3) -0.003(2) -0.002(3)
S47 0.0209(14) 0.0177(14) 0.0157(14) -0.0041(12) -0.0041(11) 0.0079(12)
O48 0.022(3) 0.015(3) 0.015(3) -0.006(2) -0.004(2) 0.005(3)
O49 0.027(3) 0.025(3) 0.017(3) -0.006(3) 0.001(3) 0.009(3)
N50 0.021(3) 0.018(2) 0.017(2) 0.000(2) -0.002(2) 0.003(3)
C51 0.034(3) 0.023(3) 0.026(3) 0.006(3) -0.004(3) 0.005(3)
C52 0.038(4) 0.021(3) 0.033(3) 0.007(2) -0.001(3) 0.001(3)
C53 0.041(5) 0.016(3) 0.029(3) 0.005(3) -0.002(4) 0.002(3)
C54 0.044(4) 0.037(3) 0.027(3) 0.009(3) -0.006(3) 0.005(4)
O55 0.049(4) 0.045(4) 0.033(4) 0.006(4) 0.003(3) 0.008(4)
O56 0.054(4) 0.048(4) 0.028(3) 0.011(3) -0.012(3) -0.002(4)
C57 0.065(6) 0.054(6) 0.027(4) 0.011(5) -0.010(5) -0.004(5)
C58 0.046(5) 0.021(4) 0.036(5) 0.011(4) -0.001(5) 0.003(4)
C59 0.039(4) 0.027(5) 0.042(5) 0.009(4) -0.002(4) -0.003(4)
N60 0.006(3) 0.013(2) 0.021(2) -0.001(2) -0.004(3) 0.000(3)
C61 0.007(2) 0.014(2) 0.021(2) -0.0021(18) -0.003(2) 0.002(2)
C62 0.006(2) 0.014(2) 0.021(2) -0.0020(18) -0.002(2) 0.002(2)
C63 0.005(2) 0.014(2) 0.021(2) -0.0018(17) -0.002(2) 0.0020(19)
C64 0.005(2) 0.014(2) 0.021(2) -0.0016(17) -0.002(2) 0.0024(19)
C65 0.005(2) 0.014(2) 0.021(2) -0.0013(18) -0.002(2) 0.003(2)
S66 0.0127(12) 0.0109(12) 0.0159(13) -0.0018(10) -0.0027(11) 0.0006(12)
O67 0.007(2) 0.012(3) 0.017(3) -0.001(2) -0.002(2) -0.004(3)
O68 0.016(3) 0.009(3) 0.021(3) 0.001(2) -0.007(3) -0.001(3)
N69 0.011(2) 0.017(3) 0.016(2) 0.000(2) -0.0010(19) 0.000(2)
C70 0.013(3) 0.019(3) 0.018(3) 0.000(3) -0.001(2) 0.001(2)
C71 0.015(3) 0.019(3) 0.022(3) -0.003(3) 0.000(2) 0.003(3)
C72 0.011(3) 0.016(4) 0.021(3) -0.001(3) -0.002(3) 0.001(3)
C73 0.021(3) 0.023(3) 0.022(3) 0.003(3) -0.004(3) -0.004(3)
O74 0.025(4) 0.024(4) 0.026(4) 0.002(3) -0.005(3) -0.007(3)
O75 0.035(4) 0.034(4) 0.026(3) 0.009(3) -0.003(3) -0.013(3)
C76 0.049(5) 0.038(5) 0.031(5) 0.010(4) -0.002(5) -0.019(4)
C77 0.017(4) 0.018(4) 0.020(4) -0.003(4) 0.001(3) 0.004(3)
C78 0.014(4) 0.021(4) 0.026(4) -0.005(4) -0.005(4) 0.004(3)
C1W 0.030(10) 0.13(2) 0.105(17) -0.071(16) 0.025(11) -0.002(12)
Cl1A 0.068(5) 0.164(12) 0.216(14) -0.089(10) 0.071(7) -0.037(7)
Cl1B 0.068(5) 0.164(12) 0.216(14) -0.089(10) 0.071(7) -0.037(7)
Cl2 0.076(4) 0.062(3) 0.097(4) -0.008(3) 0.001(3) -0.005(3)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 C13 1.997(11) . ?
Pd1 N10 2.037(9) . ?
Pd1 N20 2.052(9) . ?
Pd1 O27 2.308(7) . ?
Pd1 Pd2 3.1276(12) . ?
Pd2 N29 2.011(9) . ?
Pd2 C32 2.022(11) . ?
Pd2 N1 2.056(9) . ?
Pd2 O9 2.306(8) . ?
N1 C2 1.347(14) . ?
N1 C6 1.347(14) . ?
C2 C3 1.350(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(15) . ?
C5 H5 0.9500 . ?
C6 S7 1.809(12) . ?
S7 O8 1.425(7) . ?
S7 O9 1.452(8) . ?
S7 N10 1.529(9) . ?
N10 C11 1.517(14) . ?
C11 C16 1.513(16) . ?
C11 C12 1.544(16) . ?
C11 H11 1.0000 . ?
C12 C13 1.536(15) . ?
C12 C15 1.541(15) . ?
C12 C14 1.551(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O17 1.225(14) . ?
C16 O18 1.328(13) . ?
O18 C19 1.442(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N20 C21 1.347(14) . ?
N20 C25 1.385(14) . ?
C21 C22 1.342(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(14) . ?
C24 H24 0.9500 . ?
C25 S26 1.771(11) . ?
S26 O28 1.433(8) . ?
S26 O27 1.451(8) . ?
S26 N29 1.577(9) . ?
N29 C30 1.447(14) . ?
C30 C33 1.528(16) . ?
C30 C31 1.555(17) . ?
C30 H30 1.0000 . ?
C31 C37 1.533(15) . ?
C31 C38 1.529(16) . ?
C31 C32 1.543(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O34 1.228(14) . ?
C33 O35 1.330(14) . ?
O35 C36 1.457(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Pd41 N69 1.992(9) . ?
Pd41 C72 2.001(11) . ?
Pd41 N41 2.034(10) . ?
Pd41 O48 2.309(8) . ?
Pd41 Pd42 3.1373(12) . ?
Pd42 C53 2.004(12) . ?
Pd42 N50 2.041(9) . ?
Pd42 N60 2.072(9) . ?
Pd42 O67 2.341(7) . ?
N41 C42 1.337(14) . ?
N41 C46 1.364(16) . ?
C42 C43 1.362(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.363(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(17) . ?
C44 H44 0.9500 . ?
C45 C46 1.408(17) . ?
C45 H45 0.9500 . ?
C46 S47 1.767(12) . ?
S47 O49 1.434(8) . ?
S47 O48 1.454(8) . ?
S47 N50 1.594(10) . ?
N50 C51 1.486(15) . ?
C51 C52 1.451(18) . ?
C51 C54 1.471(19) . ?
C51 H51 1.0000 . ?
C52 C53 1.474(18) . ?
C52 C58 1.557(17) . ?
C52 C59 1.63(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O55 1.196(17) . ?
C54 O56 1.377(16) . ?
O56 C57 1.453(17) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N60 C61 1.351(14) . ?
N60 C65 1.379(14) . ?
C61 C62 1.362(15) . ?
C61 H61 0.9500 . ?
C62 C63 1.379(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.437(15) . ?
C63 H63 0.9500 . ?
C64 C65 1.354(15) . ?
C64 H64 0.9500 . ?
C65 S66 1.777(11) . ?
S66 O68 1.454(8) . ?
S66 O67 1.457(8) . ?
S66 N69 1.593(10) . ?
N69 C70 1.505(14) . ?
C70 C73 1.495(17) . ?
C70 C71 1.507(16) . ?
C70 H70 1.0000 . ?
C71 C72 1.518(16) . ?
C71 C78 1.520(16) . ?
C71 C77 1.524(16) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 O74 1.207(14) . ?
C73 O75 1.369(15) . ?
O75 C76 1.473(14) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C1W Cl2 1.767(19) . ?
C1W Cl1A 1.83(2) . ?
C1W Cl1B 1.89(6) . ?
C1W H1W1 0.9900 . ?
C1W H1W2 0.9900 . ?
C1W H1W3 0.9900 . ?
C1W H1W4 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
C13 Pd1 N10 82.7(4) . . ?
C13 Pd1 N20 95.3(4) . . ?
N10 Pd1 N20 177.7(4) . . ?
C13 Pd1 O27 167.9(4) . . ?
N10 Pd1 O27 101.6(3) . . ?
N20 Pd1 O27 80.6(3) . . ?
C13 Pd1 Pd2 121.4(3) . . ?
N10 Pd1 Pd2 77.1(3) . . ?
N20 Pd1 Pd2 103.0(2) . . ?
O27 Pd1 Pd2 70.72(19) . . ?
N29 Pd2 C32 81.9(4) . . ?
N29 Pd2 N1 177.3(4) . . ?
C32 Pd2 N1 95.7(4) . . ?
N29 Pd2 O9 103.5(3) . . ?
C32 Pd2 O9 166.7(4) . . ?
N1 Pd2 O9 79.2(3) . . ?
N29 Pd2 Pd1 76.5(3) . . ?
C32 Pd2 Pd1 122.6(3) . . ?
N1 Pd2 Pd1 104.0(3) . . ?
O9 Pd2 Pd1 70.71(18) . . ?
C2 N1 C6 116.8(10) . . ?
C2 N1 Pd2 126.3(8) . . ?
C6 N1 Pd2 116.8(7) . . ?
N1 C2 C3 122.0(11) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 121.8(12) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 117.8(11) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 117.0(11) . . ?
C6 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
N1 C6 C5 124.4(11) . . ?
N1 C6 S7 114.2(8) . . ?
C5 C6 S7 121.3(9) . . ?
O8 S7 O9 117.2(5) . . ?
O8 S7 N10 114.1(5) . . ?
O9 S7 N10 108.1(5) . . ?
O8 S7 C6 104.6(5) . . ?
O9 S7 C6 101.9(5) . . ?
N10 S7 C6 110.1(5) . . ?
S7 O9 Pd2 104.7(4) . . ?
C11 N10 S7 118.7(7) . . ?
C11 N10 Pd1 113.6(7) . . ?
S7 N10 Pd1 125.9(5) . . ?
C16 C11 N10 109.3(9) . . ?
C16 C11 C12 113.6(10) . . ?
N10 C11 C12 106.5(8) . . ?
C16 C11 H11 109.1 . . ?
N10 C11 H11 109.1 . . ?
C12 C11 H11 109.1 . . ?
C13 C12 C15 109.9(10) . . ?
C13 C12 C11 107.9(9) . . ?
C15 C12 C11 111.0(9) . . ?
C13 C12 C14 110.1(10) . . ?
C15 C12 C14 109.0(9) . . ?
C11 C12 C14 108.9(10) . . ?
C12 C13 Pd1 113.3(7) . . ?
C12 C13 H13A 108.9 . . ?
Pd1 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
Pd1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O17 C16 O18 123.9(11) . . ?
O17 C16 C11 125.2(11) . . ?
O18 C16 C11 110.9(10) . . ?
C16 O18 C19 115.1(9) . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 N20 C25 116.2(9) . . ?
C21 N20 Pd1 128.4(7) . . ?
C25 N20 Pd1 115.3(7) . . ?
C22 C21 N20 124.2(11) . . ?
C22 C21 H21 117.9 . . ?
N20 C21 H21 117.9 . . ?
C21 C22 C23 119.2(11) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 119.5(11) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 118.0(11) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C24 C25 N20 122.8(10) . . ?
C24 C25 S26 122.7(9) . . ?
N20 C25 S26 114.5(8) . . ?
O28 S26 O27 118.6(5) . . ?
O28 S26 N29 112.8(5) . . ?
O27 S26 N29 107.9(5) . . ?
O28 S26 C25 105.6(5) . . ?
O27 S26 C25 103.5(5) . . ?
N29 S26 C25 107.5(5) . . ?
S26 O27 Pd1 104.1(4) . . ?
C30 N29 S26 117.9(8) . . ?
C30 N29 Pd2 116.3(7) . . ?
S26 N29 Pd2 125.5(5) . . ?
N29 C30 C33 111.3(9) . . ?
N29 C30 C31 106.4(9) . . ?
C33 C30 C31 115.0(10) . . ?
N29 C30 H30 108.0 . . ?
C33 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C37 C31 C38 111.1(10) . . ?
C37 C31 C32 108.4(9) . . ?
C38 C31 C32 108.6(10) . . ?
C37 C31 C30 112.9(10) . . ?
C38 C31 C30 107.6(9) . . ?
C32 C31 C30 108.1(9) . . ?
C31 C32 Pd2 112.3(8) . . ?
C31 C32 H32A 109.1 . . ?
Pd2 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
Pd2 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
O34 C33 O35 122.8(11) . . ?
O34 C33 C30 124.1(11) . . ?
O35 C33 C30 113.0(10) . . ?
C33 O35 C36 114.3(9) . . ?
O35 C36 H36A 109.5 . . ?
O35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 H38A 109.5 . . ?
C31 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C31 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N69 Pd41 C72 82.0(4) . . ?
N69 Pd41 N41 176.3(4) . . ?
C72 Pd41 N41 94.4(4) . . ?
N69 Pd41 O48 100.6(3) . . ?
C72 Pd41 O48 171.7(4) . . ?
N41 Pd41 O48 82.9(3) . . ?
N69 Pd41 Pd42 77.0(3) . . ?
C72 Pd41 Pd42 119.6(3) . . ?
N41 Pd41 Pd42 105.1(3) . . ?
O48 Pd41 Pd42 68.8(2) . . ?
C53 Pd42 N50 79.9(5) . . ?
C53 Pd42 N60 96.4(5) . . ?
N50 Pd42 N60 176.3(4) . . ?
C53 Pd42 O67 175.2(4) . . ?
N50 Pd42 O67 104.9(3) . . ?
N60 Pd42 O67 78.7(3) . . ?
C53 Pd42 Pd41 110.2(4) . . ?
N50 Pd42 Pd41 77.0(3) . . ?
N60 Pd42 Pd41 104.6(2) . . ?
O67 Pd42 Pd41 71.48(17) . . ?
C42 N41 C46 115.7(11) . . ?
C42 N41 Pd41 129.9(9) . . ?
C46 N41 Pd41 113.5(8) . . ?
N41 C42 C43 125.3(13) . . ?
N41 C42 H42 117.3 . . ?
C43 C42 H42 117.3 . . ?
C42 C43 C44 119.2(12) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 118.4(12) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C46 119.4(13) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
N41 C46 C45 121.6(11) . . ?
N41 C46 S47 116.4(9) . . ?
C45 C46 S47 121.8(10) . . ?
O49 S47 O48 117.2(5) . . ?
O49 S47 N50 111.9(5) . . ?
O48 S47 N50 106.9(5) . . ?
O49 S47 C46 105.8(5) . . ?
O48 S47 C46 104.9(5) . . ?
N50 S47 C46 109.8(5) . . ?
S47 O48 Pd41 102.1(4) . . ?
C51 N50 S47 115.8(8) . . ?
C51 N50 Pd42 114.9(8) . . ?
S47 N50 Pd42 122.3(6) . . ?
C52 C51 C54 119.5(12) . . ?
C52 C51 N50 107.3(10) . . ?
C54 C51 N50 113.5(11) . . ?
C52 C51 H51 105.1 . . ?
C54 C51 H51 105.1 . . ?
N50 C51 H51 105.1 . . ?
C51 C52 C53 110.4(11) . . ?
C51 C52 C58 112.7(11) . . ?
C53 C52 C58 110.9(11) . . ?
C51 C52 C59 107.3(12) . . ?
C53 C52 C59 109.6(11) . . ?
C58 C52 C59 105.9(11) . . ?
C52 C53 Pd42 109.7(9) . . ?
C52 C53 H53A 109.7 . . ?
Pd42 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
Pd42 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
O55 C54 O56 120.8(13) . . ?
O55 C54 C51 126.9(13) . . ?
O56 C54 C51 112.1(13) . . ?
C54 O56 C57 117.5(12) . . ?
O56 C57 H57A 109.5 . . ?
O56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C59 H59A 109.5 . . ?
C52 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C52 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 N60 C65 116.7(10) . . ?
C61 N60 Pd42 127.5(8) . . ?
C65 N60 Pd42 115.8(7) . . ?
N60 C61 C62 122.7(11) . . ?
N60 C61 H61 118.6 . . ?
C62 C61 H61 118.6 . . ?
C61 C62 C63 121.9(11) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C62 C63 C64 115.8(11) . . ?
C62 C63 H63 122.1 . . ?
C64 C63 H63 122.1 . . ?
C65 C64 C63 119.7(10) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 N60 123.2(10) . . ?
C64 C65 S66 122.4(9) . . ?
N60 C65 S66 114.2(8) . . ?
O68 S66 O67 117.5(5) . . ?
O68 S66 N69 113.5(5) . . ?
O67 S66 N69 107.7(5) . . ?
O68 S66 C65 104.9(5) . . ?
O67 S66 C65 104.4(5) . . ?
N69 S66 C65 108.1(5) . . ?
S66 O67 Pd42 103.1(4) . . ?
C70 N69 S66 116.6(7) . . ?
C70 N69 Pd41 114.8(7) . . ?
S66 N69 Pd41 126.9(5) . . ?
C73 C70 N69 106.8(9) . . ?
C73 C70 C71 113.3(10) . . ?
N69 C70 C71 105.0(9) . . ?
C73 C70 H70 110.5 . . ?
N69 C70 H70 110.5 . . ?
C71 C70 H70 110.5 . . ?
C70 C71 C72 108.3(10) . . ?
C70 C71 C78 110.0(10) . . ?
C72 C71 C78 109.2(10) . . ?
C70 C71 C77 111.9(10) . . ?
C72 C71 C77 110.5(10) . . ?
C78 C71 C77 106.9(10) . . ?
C71 C72 Pd41 111.9(8) . . ?
C71 C72 H72A 109.2 . . ?
Pd41 C72 H72A 109.2 . . ?
C71 C72 H72B 109.2 . . ?
Pd41 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
O74 C73 O75 121.8(11) . . ?
O74 C73 C70 128.8(12) . . ?
O75 C73 C70 109.1(10) . . ?
C73 O75 C76 113.8(10) . . ?
O75 C76 H76A 109.5 . . ?
O75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C71 C78 H78A 109.5 . . ?
C71 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C71 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Cl2 C1W Cl1A 107.2(12) . . ?
Cl2 C1W Cl1B 117.7(17) . . ?
Cl2 C1W H1W1 110.3 . . ?
Cl1A C1W H1W1 110.3 . . ?
Cl1B C1W H1W1 128.8 . . ?
Cl2 C1W H1W2 110.3 . . ?
Cl1A C1W H1W2 110.3 . . ?
Cl1B C1W H1W2 70.9 . . ?
H1W1 C1W H1W2 108.5 . . ?
Cl2 C1W H1W3 108.0 . . ?
Cl1A C1W H1W3 75.5 . . ?
Cl1B C1W H1W3 107.2 . . ?
H1W2 C1W H1W3 137.0 . . ?
Cl2 C1W H1W4 108.0 . . ?
Cl1A C1W H1W4 141.6 . . ?
Cl1B C1W H1W4 108.1 . . ?
H1W1 C1W H1W4 70.8 . . ?
H1W3 C1W H1W4 107.3 . . ?

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
C13 Pd1 Pd2 N29 -136.0(5) . . . . ?
N10 Pd1 Pd2 N29 151.0(4) . . . . ?
N20 Pd1 Pd2 N29 -31.4(4) . . . . ?
O27 Pd1 Pd2 N29 43.6(3) . . . . ?
C13 Pd1 Pd2 C32 -65.0(5) . . . . ?
N10 Pd1 Pd2 C32 -138.1(5) . . . . ?
N20 Pd1 Pd2 C32 39.6(5) . . . . ?
O27 Pd1 Pd2 C32 114.6(4) . . . . ?
C13 Pd1 Pd2 N1 41.2(5) . . . . ?
N10 Pd1 Pd2 N1 -31.8(4) . . . . ?
N20 Pd1 Pd2 N1 145.9(4) . . . . ?
O27 Pd1 Pd2 N1 -139.1(3) . . . . ?
C13 Pd1 Pd2 O9 114.2(4) . . . . ?
N10 Pd1 Pd2 O9 41.2(3) . . . . ?
N20 Pd1 Pd2 O9 -141.1(3) . . . . ?
O27 Pd1 Pd2 O9 -66.1(3) . . . . ?
C32 Pd2 N1 C2 -8.9(10) . . . . ?
O9 Pd2 N1 C2 158.7(9) . . . . ?
Pd1 Pd2 N1 C2 -134.5(9) . . . . ?
C32 Pd2 N1 C6 171.5(8) . . . . ?
O9 Pd2 N1 C6 -20.9(7) . . . . ?
Pd1 Pd2 N1 C6 45.9(8) . . . . ?
C6 N1 C2 C3 2.2(16) . . . . ?
Pd2 N1 C2 C3 -177.4(8) . . . . ?
N1 C2 C3 C4 -2.4(18) . . . . ?
C2 C3 C4 C5 2.4(18) . . . . ?
C3 C4 C5 C6 -2.2(16) . . . . ?
C2 N1 C6 C5 -2.2(16) . . . . ?
Pd2 N1 C6 C5 177.4(8) . . . . ?
C2 N1 C6 S7 179.9(8) . . . . ?
Pd2 N1 C6 S7 -0.5(10) . . . . ?
C4 C5 C6 N1 2.3(16) . . . . ?
C4 C5 C6 S7 -180.0(8) . . . . ?
N1 C6 S7 O8 158.1(8) . . . . ?
C5 C6 S7 O8 -19.9(10) . . . . ?
N1 C6 S7 O9 35.5(9) . . . . ?
C5 C6 S7 O9 -142.4(9) . . . . ?
N1 C6 S7 N10 -79.0(9) . . . . ?
C5 C6 S7 N10 103.0(9) . . . . ?
O8 S7 O9 Pd2 -160.4(4) . . . . ?
N10 S7 O9 Pd2 69.0(5) . . . . ?
C6 S7 O9 Pd2 -47.0(5) . . . . ?
N29 Pd2 O9 S7 -137.2(4) . . . . ?
C32 Pd2 O9 S7 110.4(16) . . . . ?
N1 Pd2 O9 S7 42.1(4) . . . . ?
Pd1 Pd2 O9 S7 -67.0(4) . . . . ?
O8 S7 N10 C11 47.9(10) . . . . ?
O9 S7 N10 C11 -179.8(8) . . . . ?
C6 S7 N10 C11 -69.2(9) . . . . ?
O8 S7 N10 Pd1 -148.1(6) . . . . ?
O9 S7 N10 Pd1 -15.8(8) . . . . ?
C6 S7 N10 Pd1 94.8(7) . . . . ?
C13 Pd1 N10 C11 12.6(8) . . . . ?
O27 Pd1 N10 C11 -156.0(7) . . . . ?
Pd2 Pd1 N10 C11 137.2(7) . . . . ?
C13 Pd1 N10 S7 -152.1(8) . . . . ?
O27 Pd1 N10 S7 39.3(7) . . . . ?
Pd2 Pd1 N10 S7 -27.5(6) . . . . ?
S7 N10 C11 C16 -104.9(10) . . . . ?
Pd1 N10 C11 C16 89.2(9) . . . . ?
S7 N10 C11 C12 132.1(9) . . . . ?
Pd1 N10 C11 C12 -33.8(11) . . . . ?
C16 C11 C12 C13 -78.0(12) . . . . ?
N10 C11 C12 C13 42.3(12) . . . . ?
C16 C11 C12 C15 42.5(13) . . . . ?
N10 C11 C12 C15 162.8(10) . . . . ?
C16 C11 C12 C14 162.5(9) . . . . ?
N10 C11 C12 C14 -77.2(11) . . . . ?
C15 C12 C13 Pd1 -155.5(8) . . . . ?
C11 C12 C13 Pd1 -34.4(12) . . . . ?
C14 C12 C13 Pd1 84.4(10) . . . . ?
N10 Pd1 C13 C12 12.6(8) . . . . ?
N20 Pd1 C13 C12 -166.2(8) . . . . ?
O27 Pd1 C13 C12 124.2(16) . . . . ?
Pd2 Pd1 C13 C12 -57.5(9) . . . . ?
N10 C11 C16 O17 -39.5(16) . . . . ?
C12 C11 C16 O17 79.3(15) . . . . ?
N10 C11 C16 O18 143.0(9) . . . . ?
C12 C11 C16 O18 -98.3(11) . . . . ?
O17 C16 O18 C19 -1.1(17) . . . . ?
C11 C16 O18 C19 176.5(9) . . . . ?
C13 Pd1 N20 C21 -9.6(10) . . . . ?
O27 Pd1 N20 C21 158.9(10) . . . . ?
Pd2 Pd1 N20 C21 -133.5(9) . . . . ?
C13 Pd1 N20 C25 174.3(8) . . . . ?
O27 Pd1 N20 C25 -17.2(7) . . . . ?
Pd2 Pd1 N20 C25 50.3(7) . . . . ?
C25 N20 C21 C22 3.9(16) . . . . ?
Pd1 N20 C21 C22 -172.2(9) . . . . ?
N20 C21 C22 C23 -3.7(18) . . . . ?
C21 C22 C23 C24 2.4(17) . . . . ?
C22 C23 C24 C25 -1.6(16) . . . . ?
C23 C24 C25 N20 2.0(16) . . . . ?
C23 C24 C25 S26 -179.9(8) . . . . ?
C21 N20 C25 C24 -3.0(15) . . . . ?
Pd1 N20 C25 C24 173.6(8) . . . . ?
C21 N20 C25 S26 178.7(8) . . . . ?
Pd1 N20 C25 S26 -4.7(10) . . . . ?
C24 C25 S26 O28 -14.9(10) . . . . ?
N20 C25 S26 O28 163.4(7) . . . . ?
C24 C25 S26 O27 -140.2(9) . . . . ?
N20 C25 S26 O27 38.1(9) . . . . ?
C24 C25 S26 N29 105.8(9) . . . . ?
N20 C25 S26 N29 -75.9(9) . . . . ?
O28 S26 O27 Pd1 -163.0(4) . . . . ?
N29 S26 O27 Pd1 67.2(5) . . . . ?
C25 S26 O27 Pd1 -46.5(5) . . . . ?
C13 Pd1 O27 S26 110.6(18) . . . . ?
N10 Pd1 O27 S26 -139.6(4) . . . . ?
N20 Pd1 O27 S26 39.5(4) . . . . ?
Pd2 Pd1 O27 S26 -67.9(4) . . . . ?
O28 S26 N29 C30 41.6(9) . . . . ?
O27 S26 N29 C30 174.6(8) . . . . ?
C25 S26 N29 C30 -74.3(9) . . . . ?
O28 S26 N29 Pd2 -144.5(6) . . . . ?
O27 S26 N29 Pd2 -11.5(7) . . . . ?
C25 S26 N29 Pd2 99.5(7) . . . . ?
C32 Pd2 N29 C30 16.1(8) . . . . ?
O9 Pd2 N29 C30 -151.5(7) . . . . ?
Pd1 Pd2 N29 C30 142.5(8) . . . . ?
C32 Pd2 N29 S26 -157.9(7) . . . . ?
O9 Pd2 N29 S26 34.6(7) . . . . ?
Pd1 Pd2 N29 S26 -31.4(5) . . . . ?
S26 N29 C30 C33 -95.7(10) . . . . ?
Pd2 N29 C30 C33 89.8(10) . . . . ?
S26 N29 C30 C31 138.3(8) . . . . ?
Pd2 N29 C30 C31 -36.1(10) . . . . ?
N29 C30 C31 C37 161.0(9) . . . . ?
C33 C30 C31 C37 37.4(13) . . . . ?
N29 C30 C31 C38 -76.0(11) . . . . ?
C33 C30 C31 C38 160.4(10) . . . . ?
N29 C30 C31 C32 41.1(12) . . . . ?
C33 C30 C31 C32 -82.5(12) . . . . ?
C37 C31 C32 Pd2 -153.0(8) . . . . ?
C38 C31 C32 Pd2 86.2(10) . . . . ?
C30 C31 C32 Pd2 -30.3(11) . . . . ?
N29 Pd2 C32 C31 9.2(8) . . . . ?
N1 Pd2 C32 C31 -169.6(8) . . . . ?
O9 Pd2 C32 C31 123.9(15) . . . . ?
Pd1 Pd2 C32 C31 -59.0(9) . . . . ?
N29 C30 C33 O34 129.1(13) . . . . ?
C31 C30 C33 O34 -109.8(13) . . . . ?
N29 C30 C33 O35 -47.0(14) . . . . ?
C31 C30 C33 O35 74.0(13) . . . . ?
O34 C33 O35 C36 -6.5(17) . . . . ?
C30 C33 O35 C36 169.7(10) . . . . ?
N69 Pd41 Pd42 C53 -133.3(5) . . . . ?
C72 Pd41 Pd42 C53 -60.5(5) . . . . ?
N41 Pd41 Pd42 C53 43.6(5) . . . . ?
O48 Pd41 Pd42 C53 119.6(5) . . . . ?
N69 Pd41 Pd42 N50 152.8(4) . . . . ?
C72 Pd41 Pd42 N50 -134.4(5) . . . . ?
N41 Pd41 Pd42 N50 -30.3(4) . . . . ?
O48 Pd41 Pd42 N50 45.7(3) . . . . ?
N69 Pd41 Pd42 N60 -30.6(4) . . . . ?
C72 Pd41 Pd42 N60 42.2(4) . . . . ?
N41 Pd41 Pd42 N60 146.3(4) . . . . ?
O48 Pd41 Pd42 N60 -137.7(3) . . . . ?
N69 Pd41 Pd42 O67 41.9(3) . . . . ?
C72 Pd41 Pd42 O67 114.7(4) . . . . ?
N41 Pd41 Pd42 O67 -141.2(3) . . . . ?
O48 Pd41 Pd42 O67 -65.2(3) . . . . ?
C72 Pd41 N41 C42 -19.6(12) . . . . ?
O48 Pd41 N41 C42 152.5(12) . . . . ?
Pd42 Pd41 N41 C42 -141.8(11) . . . . ?
C72 Pd41 N41 C46 172.1(8) . . . . ?
O48 Pd41 N41 C46 -15.8(8) . . . . ?
Pd42 Pd41 N41 C46 49.8(8) . . . . ?
C46 N41 C42 C43 -4(2) . . . . ?
Pd41 N41 C42 C43 -171.9(9) . . . . ?
N41 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C45 1.4(19) . . . . ?
C43 C44 C45 C46 -5.4(18) . . . . ?
C42 N41 C46 C45 -0.6(17) . . . . ?
Pd41 N41 C46 C45 169.5(9) . . . . ?
C42 N41 C46 S47 -175.8(9) . . . . ?
Pd41 N41 C46 S47 -5.7(11) . . . . ?
C44 C45 C46 N41 5.1(18) . . . . ?
C44 C45 C46 S47 -179.9(9) . . . . ?
N41 C46 S47 O49 162.7(9) . . . . ?
C45 C46 S47 O49 -12.5(12) . . . . ?
N41 C46 S47 O48 38.2(10) . . . . ?
C45 C46 S47 O48 -137.0(10) . . . . ?
N41 C46 S47 N50 -76.3(10) . . . . ?
C45 C46 S47 N50 108.5(11) . . . . ?
O49 S47 O48 Pd41 -161.0(4) . . . . ?
N50 S47 O48 Pd41 72.5(5) . . . . ?
C46 S47 O48 Pd41 -44.1(5) . . . . ?
N69 Pd41 O48 S47 -143.4(4) . . . . ?
N41 Pd41 O48 S47 37.3(5) . . . . ?
Pd42 Pd41 O48 S47 -72.0(4) . . . . ?
O49 S47 N50 C51 66.5(10) . . . . ?
O48 S47 N50 C51 -163.9(8) . . . . ?
C46 S47 N50 C51 -50.6(10) . . . . ?
O49 S47 N50 Pd42 -144.3(6) . . . . ?
O48 S47 N50 Pd42 -14.7(7) . . . . ?
C46 S47 N50 Pd42 98.5(7) . . . . ?
C53 Pd42 N50 C51 5.0(9) . . . . ?
O67 Pd42 N50 C51 -174.8(8) . . . . ?
Pd41 Pd42 N50 C51 118.7(8) . . . . ?
C53 Pd42 N50 S47 -144.4(7) . . . . ?
O67 Pd42 N50 S47 35.8(7) . . . . ?
Pd41 Pd42 N50 S47 -30.7(5) . . . . ?
S47 N50 C51 C52 169.7(9) . . . . ?
Pd42 N50 C51 C52 18.2(13) . . . . ?
S47 N50 C51 C54 -56.1(14) . . . . ?
Pd42 N50 C51 C54 152.4(10) . . . . ?
C54 C51 C52 C53 -171.7(12) . . . . ?
N50 C51 C52 C53 -40.8(15) . . . . ?
C54 C51 C52 C58 63.7(17) . . . . ?
N50 C51 C52 C58 -165.4(11) . . . . ?
C54 C51 C52 C59 -52.4(16) . . . . ?
N50 C51 C52 C59 78.5(12) . . . . ?
C51 C52 C53 Pd42 46.4(14) . . . . ?
C58 C52 C53 Pd42 172.0(9) . . . . ?
C59 C52 C53 Pd42 -71.5(11) . . . . ?
N50 Pd42 C53 C52 -27.2(10) . . . . ?
N60 Pd42 C53 C52 152.7(10) . . . . ?
Pd41 Pd42 C53 C52 -99.1(10) . . . . ?
C52 C51 C54 O55 66(2) . . . . ?
N50 C51 C54 O55 -62(2) . . . . ?
C52 C51 C54 O56 -108.7(15) . . . . ?
N50 C51 C54 O56 123.2(12) . . . . ?
O55 C54 O56 C57 7(2) . . . . ?
C51 C54 O56 C57 -177.1(12) . . . . ?
C53 Pd42 N60 C61 -21.8(10) . . . . ?
O67 Pd42 N60 C61 158.1(9) . . . . ?
Pd41 Pd42 N60 C61 -134.7(8) . . . . ?
C53 Pd42 N60 C65 154.8(8) . . . . ?
O67 Pd42 N60 C65 -25.4(7) . . . . ?
Pd41 Pd42 N60 C65 41.9(7) . . . . ?
C65 N60 C61 C62 0.7(15) . . . . ?
Pd42 N60 C61 C62 177.2(8) . . . . ?
N60 C61 C62 C63 -0.4(17) . . . . ?
C61 C62 C63 C64 0.6(16) . . . . ?
C62 C63 C64 C65 -1.1(15) . . . . ?
C63 C64 C65 N60 1.5(16) . . . . ?
C63 C64 C65 S66 177.4(8) . . . . ?
C61 N60 C65 C64 -1.3(15) . . . . ?
Pd42 N60 C65 C64 -178.2(8) . . . . ?
C61 N60 C65 S66 -177.5(7) . . . . ?
Pd42 N60 C65 S66 5.6(10) . . . . ?
C64 C65 S66 O68 -20.0(10) . . . . ?
N60 C65 S66 O68 156.2(8) . . . . ?
C64 C65 S66 O67 -144.2(9) . . . . ?
N60 C65 S66 O67 32.1(9) . . . . ?
C64 C65 S66 N69 101.4(9) . . . . ?
N60 C65 S66 N69 -82.4(9) . . . . ?
O68 S66 O67 Pd42 -162.4(4) . . . . ?
N69 S66 O67 Pd42 67.9(5) . . . . ?
C65 S66 O67 Pd42 -46.8(5) . . . . ?
N50 Pd42 O67 S66 -137.0(4) . . . . ?
N60 Pd42 O67 S66 43.2(4) . . . . ?
Pd41 Pd42 O67 S66 -66.6(3) . . . . ?
O68 S66 N69 C70 48.1(9) . . . . ?
O67 S66 N69 C70 180.0(7) . . . . ?
C65 S66 N69 C70 -67.8(9) . . . . ?
O68 S66 N69 Pd41 -147.7(6) . . . . ?
O67 S66 N69 Pd41 -15.9(8) . . . . ?
C65 S66 N69 Pd41 96.3(7) . . . . ?
C72 Pd41 N69 C70 13.3(7) . . . . ?
O48 Pd41 N69 C70 -158.7(7) . . . . ?
Pd42 Pd41 N69 C70 136.2(7) . . . . ?
C72 Pd41 N69 S66 -151.1(7) . . . . ?
O48 Pd41 N69 S66 36.9(7) . . . . ?
Pd42 Pd41 N69 S66 -28.2(6) . . . . ?
S66 N69 C70 C73 -109.2(9) . . . . ?
Pd41 N69 C70 C73 84.7(9) . . . . ?
S66 N69 C70 C71 130.2(9) . . . . ?
Pd41 N69 C70 C71 -35.9(10) . . . . ?
C73 C70 C71 C72 -71.3(13) . . . . ?
N69 C70 C71 C72 44.9(12) . . . . ?
C73 C70 C71 C78 169.4(10) . . . . ?
N69 C70 C71 C78 -74.4(12) . . . . ?
C73 C70 C71 C77 50.7(14) . . . . ?
N69 C70 C71 C77 166.9(9) . . . . ?
C70 C71 C72 Pd41 -36.8(11) . . . . ?
C78 C71 C72 Pd41 82.9(10) . . . . ?
C77 C71 C72 Pd41 -159.7(8) . . . . ?
N69 Pd41 C72 C71 13.3(8) . . . . ?
N41 Pd41 C72 C71 -167.0(8) . . . . ?
Pd42 Pd41 C72 C71 -56.8(9) . . . . ?
N69 C70 C73 O74 -37.3(17) . . . . ?
C71 C70 C73 O74 77.8(16) . . . . ?
N69 C70 C73 O75 148.0(10) . . . . ?
C71 C70 C73 O75 -96.8(12) . . . . ?
O74 C73 O75 C76 -2.9(17) . . . . ?
C70 C73 O75 C76 172.2(10) . . . . ?


data_19fin
_database_code_depnum_ccdc_archive 'CCDC 887848'
#TrackingRef '12006_web_deposit_cif_file_1_MARIAANGELESFERNANDEZIBANEZ_1340115261.BASE.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H24 N2 O6 S'
_chemical_formula_sum            'C19 H24 N2 O6 S'
_chemical_formula_weight         408.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  P2ac2ab

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

_cell_length_a                   9.8306(5)
_cell_length_b                   17.0929(8)
_cell_length_c                   24.3215(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4086.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5052
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      66.56

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII 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            19517
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         66.56
_reflns_number_total             6646
_reflns_number_gt                5052
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 (Bruker 2006)'
_computing_cell_refinement       'SAINT (Bruker 2006)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 2.3 (Macrae et al, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_chemical_absolute_configuration rm

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0816P)^2^+0.6006P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         6646
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
S1 S 0.21203(9) 0.99123(5) 0.21693(4) 0.0480(2) Uani 1 1 d . . .
O1 O 0.3236(4) 1.04478(19) 0.49391(13) 0.0767(9) Uani 1 1 d . . .
O2 O 0.2104(4) 1.2957(2) 0.56563(14) 0.0886(11) Uani 1 1 d . . .
O3 O 0.2388(4) 0.87191(19) 0.34840(16) 0.0956(13) Uani 1 1 d . . .
O4 O 0.4224(3) 0.92552(16) 0.38490(12) 0.0649(8) Uani 1 1 d . . .
O5 O 0.0825(3) 1.00578(18) 0.19121(11) 0.0648(8) Uani 1 1 d . . .
O6 O 0.3265(3) 1.03637(15) 0.20188(12) 0.0596(7) Uani 1 1 d . . .
N1 N 0.1898(3) 0.99911(17) 0.28227(12) 0.0468(7) Uani 1 1 d . . .
H1 H 0.1084 1.0024 0.2951 0.056 Uiso 1 1 calc R . .
N2 N 0.3749(4) 0.8701(2) 0.21707(17) 0.0679(10) Uani 1 1 d . . .
C1 C 0.2561(4) 1.1149(3) 0.49038(17) 0.0567(10) Uani 1 1 d . . .
C2 C 0.2631(5) 1.1727(3) 0.53055(17) 0.0629(11) Uani 1 1 d . . .
H2 H 0.3155 1.1647 0.5619 0.075 Uiso 1 1 calc R . .
C3 C 0.1924(5) 1.2420(3) 0.52414(18) 0.0645(11) Uani 1 1 d . . .
C4 C 0.1098(5) 1.2533(3) 0.47980(19) 0.0729(12) Uani 1 1 d . . .
H4 H 0.0582 1.2986 0.4761 0.087 Uiso 1 1 calc R . .
C5 C 0.1052(5) 1.1938(3) 0.43973(19) 0.0710(12) Uani 1 1 d . . .
H5 H 0.0499 1.2014 0.4092 0.085 Uiso 1 1 calc R . .
C6 C 0.1772(4) 1.1258(2) 0.44313(17) 0.0550(10) Uani 1 1 d . . .
C7 C 0.1745(4) 1.0655(2) 0.39783(16) 0.0538(10) Uani 1 1 d . . .
H7A H 0.0914 1.0716 0.3768 0.065 Uiso 1 1 calc R . .
H7B H 0.1737 1.0137 0.4141 0.065 Uiso 1 1 calc R . .
C8 C 0.2967(5) 1.0722(2) 0.35886(19) 0.0515(10) Uani 1 1 d . . .
C9 C 0.2962(6) 1.1468(2) 0.3262(2) 0.0827(16) Uani 1 1 d . . .
H9A H 0.2151 1.1492 0.3042 0.124 Uiso 1 1 calc R . .
H9B H 0.3746 1.1482 0.3026 0.124 Uiso 1 1 calc R . .
H9C H 0.2985 1.1907 0.3507 0.124 Uiso 1 1 calc R . .
C10 C 0.3045(4) 1.0008(2) 0.32019(15) 0.0455(8) Uani 1 1 d . . .
C11 C 0.3153(4) 0.9248(2) 0.35153(17) 0.0519(10) Uani 1 1 d . . .
C12 C 0.4381(5) 0.8588(3) 0.4212(2) 0.0824(15) Uani 1 1 d . . .
H12A H 0.3518 0.8461 0.4374 0.124 Uiso 1 1 calc R . .
H12B H 0.5021 0.8713 0.4497 0.124 Uiso 1 1 calc R . .
H12C H 0.4707 0.8148 0.4005 0.124 Uiso 1 1 calc R . .
C13 C 0.2500(4) 0.8908(2) 0.20452(16) 0.0521(9) Uani 1 1 d . . .
C14 C 0.4076(5) 0.7942(3) 0.2122(2) 0.0827(15) Uani 1 1 d . . .
H14 H 0.4957 0.7782 0.2202 0.099 Uiso 1 1 calc R . .
C15 C 0.3135(6) 0.7398(3) 0.1955(2) 0.0850(15) Uani 1 1 d . . .
H15 H 0.3388 0.6876 0.1924 0.102 Uiso 1 1 calc R . .
C16 C 0.1850(6) 0.7614(3) 0.1838(2) 0.0770(14) Uani 1 1 d . . .
H16 H 0.1208 0.7245 0.1732 0.092 Uiso 1 1 calc R . .
C17 C 0.1506(5) 0.8388(3) 0.18779(18) 0.0668(12) Uani 1 1 d . . .
H17 H 0.0631 0.8558 0.1795 0.080 Uiso 1 1 calc R . .
C18 C 0.3949(7) 1.0284(3) 0.5436(2) 0.100(2) Uani 1 1 d . . .
H18A H 0.4669 1.0658 0.5483 0.150 Uiso 1 1 calc R . .
H18B H 0.4325 0.9767 0.5419 0.150 Uiso 1 1 calc R . .
H18C H 0.3332 1.0318 0.5741 0.150 Uiso 1 1 calc R . .
C19 C 0.1321(7) 1.3653(3) 0.5637(3) 0.112(2) Uani 1 1 d . . .
H19A H 0.1612 1.3968 0.5332 0.167 Uiso 1 1 calc R . .
H19B H 0.1444 1.3941 0.5973 0.167 Uiso 1 1 calc R . .
H19C H 0.0377 1.3523 0.5594 0.167 Uiso 1 1 calc R . .
S1' S 0.22581(9) 0.50772(6) 0.21361(4) 0.0493(3) Uani 1 1 d . . .
O1' O 0.3288(4) 0.54730(18) 0.49221(13) 0.0783(9) Uani 1 1 d . . .
O2' O 0.2320(4) 0.7968(2) 0.56966(13) 0.0803(10) Uani 1 1 d . . .
O3' O 0.2087(4) 0.38436(18) 0.33971(16) 0.0925(12) Uani 1 1 d . . .
O4' O 0.4004(3) 0.41975(16) 0.38147(13) 0.0670(8) Uani 1 1 d . . .
O5' O 0.1195(3) 0.54879(16) 0.18588(12) 0.0631(8) Uani 1 1 d . . .
O6' O 0.3649(3) 0.52571(17) 0.20022(12) 0.0594(7) Uani 1 1 d . . .
N1' N 0.2057(3) 0.52160(17) 0.27843(13) 0.0488(7) Uani 1 1 d . . .
H1' H 0.1278 0.5373 0.2901 0.059 Uiso 1 1 calc R . .
N2' N 0.3085(5) 0.3568(2) 0.19908(19) 0.0904(13) Uani 1 1 d . . .
C1' C 0.2694(4) 0.6194(2) 0.49026(16) 0.0514(9) Uani 1 1 d . . .
C2' C 0.2815(4) 0.6751(2) 0.53175(16) 0.0576(10) Uani 1 1 d . . .
H2' H 0.3342 0.6647 0.5627 0.069 Uiso 1 1 calc R . .
C3' C 0.2151(4) 0.7456(3) 0.52675(17) 0.0575(10) Uani 1 1 d . . .
C4' C 0.1360(5) 0.7613(3) 0.48232(19) 0.0652(12) Uani 1 1 d . . .
H4' H 0.0882 0.8081 0.4799 0.078 Uiso 1 1 calc R . .
C5' C 0.1279(4) 0.7054(3) 0.44007(18) 0.0606(11) Uani 1 1 d . . .
H5' H 0.0759 0.7166 0.4091 0.073 Uiso 1 1 calc R . .
C6' C 0.1939(4) 0.6348(2) 0.44285(16) 0.0501(9) Uani 1 1 d . . .
C7' C 0.1880(4) 0.5771(2) 0.39637(16) 0.0518(9) Uani 1 1 d . . .
H7'1 H 0.1109 0.5896 0.3731 0.062 Uiso 1 1 calc R . .
H7'2 H 0.1731 0.5252 0.4114 0.062 Uiso 1 1 calc R . .
C8' C 0.3186(4) 0.5760(2) 0.36086(16) 0.0475(9) Uani 1 1 d . . .
C9' C 0.3446(5) 0.6531(2) 0.33251(19) 0.0726(13) Uani 1 1 d . . .
H9'1 H 0.2702 0.6649 0.3084 0.109 Uiso 1 1 calc R . .
H9'2 H 0.4273 0.6498 0.3116 0.109 Uiso 1 1 calc R . .
H9'3 H 0.3530 0.6937 0.3596 0.109 Uiso 1 1 calc R . .
C10' C 0.3147(4) 0.5085(2) 0.31825(15) 0.0459(8) Uani 1 1 d . . .
C11' C 0.2987(5) 0.4301(2) 0.34653(17) 0.0564(10) Uani 1 1 d . . .
C12' C 0.4001(6) 0.3498(3) 0.4154(2) 0.0937(18) Uani 1 1 d . . .
H12D H 0.3144 0.3455 0.4341 0.141 Uiso 1 1 calc R . .
H12E H 0.4722 0.3531 0.4420 0.141 Uiso 1 1 calc R . .
H12F H 0.4136 0.3046 0.3926 0.141 Uiso 1 1 calc R . .
C13' C 0.1985(4) 0.4057(2) 0.20231(15) 0.0492(9) Uani 1 1 d . . .
C14' C 0.2765(6) 0.2760(3) 0.1931(2) 0.0801(15) Uani 1 1 d . . .
H14' H 0.3456 0.2390 0.1902 0.096 Uiso 1 1 calc R . .
C15' C 0.1420(5) 0.2530(3) 0.1917(2) 0.0696(12) Uani 1 1 d . . .
H15' H 0.1191 0.2005 0.1881 0.084 Uiso 1 1 calc R . .
C16' C 0.0434(5) 0.3088(3) 0.1958(2) 0.0713(13) Uani 1 1 d . . .
H16' H -0.0471 0.2930 0.1950 0.086 Uiso 1 1 calc R . .
C17' C 0.0701(3) 0.38509(19) 0.20067(15) 0.0423(8) Uani 1 1 d . . .
H17' H 0.0007 0.4219 0.2028 0.051 Uiso 1 1 calc R . .
C18' C 0.3979(7) 0.5259(3) 0.5410(3) 0.106(2) Uani 1 1 d . . .
H18D H 0.4620 0.5660 0.5506 0.159 Uiso 1 1 calc R . .
H18E H 0.4452 0.4774 0.5353 0.159 Uiso 1 1 calc R . .
H18F H 0.3333 0.5197 0.5703 0.159 Uiso 1 1 calc R . .
C19' C 0.1543(7) 0.8667(3) 0.5692(3) 0.106(2) Uani 1 1 d . . .
H19D H 0.1836 0.8993 0.5393 0.159 Uiso 1 1 calc R . .
H19E H 0.1669 0.8940 0.6033 0.159 Uiso 1 1 calc R . .
H19F H 0.0598 0.8541 0.5646 0.159 Uiso 1 1 calc R . .
H8 H 0.358(5) 1.072(3) 0.374(2) 0.076(19) Uiso 1 1 d . . .
H10 H 0.384(4) 1.009(2) 0.2961(16) 0.049(10) Uiso 1 1 d . . .
H8' H 0.396(5) 0.562(3) 0.380(2) 0.075(15) Uiso 1 1 d . . .
H10' H 0.401(4) 0.509(2) 0.2979(15) 0.044(9) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0407(5) 0.0577(5) 0.0456(5) 0.0059(4) 0.0005(4) 0.0033(4)
O1 0.088(2) 0.084(2) 0.0581(19) 0.0003(15) -0.0141(17) 0.0250(18)
O2 0.107(3) 0.094(2) 0.065(2) -0.0250(19) 0.000(2) 0.002(2)
O3 0.095(3) 0.0726(19) 0.119(3) 0.029(2) -0.049(2) -0.028(2)
O4 0.0476(17) 0.0739(17) 0.073(2) 0.0195(16) -0.0168(15) 0.0014(14)
O5 0.0441(15) 0.098(2) 0.0526(16) 0.0093(16) -0.0079(12) 0.0191(15)
O6 0.0516(16) 0.0626(16) 0.0645(18) 0.0128(14) 0.0083(14) -0.0037(13)
N1 0.0327(14) 0.0655(18) 0.0421(16) -0.0025(15) 0.0001(13) 0.0007(14)
N2 0.059(2) 0.064(2) 0.081(3) -0.006(2) -0.005(2) 0.0138(17)
C1 0.050(2) 0.072(2) 0.048(2) 0.000(2) -0.0007(19) 0.004(2)
C2 0.058(3) 0.082(3) 0.049(2) -0.007(2) -0.006(2) 0.002(2)
C3 0.059(3) 0.079(3) 0.055(2) -0.015(2) 0.004(2) -0.004(3)
C4 0.073(3) 0.082(3) 0.063(3) -0.008(3) -0.002(2) 0.015(3)
C5 0.070(3) 0.084(3) 0.059(3) -0.009(2) -0.013(2) 0.012(3)
C6 0.046(2) 0.068(2) 0.051(2) -0.004(2) 0.0004(19) 0.0017(19)
C7 0.045(2) 0.066(2) 0.050(2) -0.0038(19) -0.0001(19) -0.0032(18)
C8 0.044(3) 0.057(2) 0.054(2) -0.0022(19) -0.003(2) -0.011(2)
C9 0.116(4) 0.057(2) 0.076(3) 0.003(2) 0.012(3) -0.021(3)
C10 0.0340(19) 0.054(2) 0.048(2) 0.0034(17) -0.0011(17) -0.0035(17)
C11 0.040(2) 0.057(2) 0.059(2) 0.0016(19) -0.007(2) -0.0025(19)
C12 0.078(3) 0.087(3) 0.083(4) 0.028(3) -0.016(3) 0.014(3)
C13 0.043(2) 0.065(2) 0.048(2) -0.0018(18) -0.0003(18) 0.0011(18)
C14 0.086(4) 0.066(3) 0.096(4) -0.011(3) -0.008(3) 0.022(3)
C15 0.117(5) 0.062(3) 0.076(3) -0.007(2) -0.007(3) 0.009(3)
C16 0.090(4) 0.071(3) 0.070(3) -0.015(2) 0.001(3) -0.011(3)
C17 0.066(3) 0.082(3) 0.053(3) -0.002(2) -0.006(2) -0.005(2)
C18 0.116(5) 0.099(4) 0.086(4) 0.018(3) -0.054(4) 0.014(3)
C19 0.139(6) 0.091(4) 0.105(5) -0.037(3) 0.010(4) 0.017(4)
S1' 0.0391(5) 0.0625(5) 0.0464(5) -0.0015(5) -0.0018(4) -0.0010(4)
O1' 0.099(2) 0.077(2) 0.0591(19) 0.0014(15) -0.0089(18) 0.0362(18)
O2' 0.085(2) 0.090(2) 0.066(2) -0.0318(17) 0.0055(18) -0.0030(19)
O3' 0.094(3) 0.0656(18) 0.118(3) 0.0186(19) -0.032(2) -0.033(2)
O4' 0.0582(19) 0.0684(17) 0.074(2) 0.0096(16) -0.0124(17) 0.0044(14)
O5' 0.0485(16) 0.0779(18) 0.0629(19) 0.0080(14) -0.0146(14) 0.0094(14)
O6' 0.0389(14) 0.0766(17) 0.0627(18) 0.0053(14) 0.0057(13) -0.0108(13)
N1' 0.0375(16) 0.0637(18) 0.0451(17) -0.0091(15) 0.0008(14) 0.0004(14)
N2' 0.085(3) 0.094(3) 0.092(3) -0.001(2) 0.003(3) 0.020(2)
C1' 0.045(2) 0.063(2) 0.046(2) -0.0008(18) 0.0005(18) 0.0066(19)
C2' 0.051(2) 0.074(3) 0.047(2) -0.0063(19) -0.002(2) 0.001(2)
C3' 0.052(2) 0.066(2) 0.054(2) -0.014(2) 0.011(2) -0.009(2)
C4' 0.068(3) 0.057(3) 0.071(3) -0.001(2) 0.006(2) 0.013(2)
C5' 0.058(3) 0.068(2) 0.056(3) -0.002(2) -0.011(2) 0.013(2)
C6' 0.044(2) 0.058(2) 0.048(2) -0.0058(17) 0.0019(18) -0.0026(18)
C7' 0.045(2) 0.058(2) 0.053(2) -0.0035(18) 0.0029(19) -0.0055(18)
C8' 0.043(2) 0.053(2) 0.046(2) -0.0064(18) -0.0018(19) -0.0108(18)
C9' 0.089(4) 0.058(2) 0.070(3) 0.001(2) 0.010(3) -0.020(2)
C10' 0.038(2) 0.054(2) 0.046(2) -0.0040(18) -0.0022(17) -0.0051(17)
C11' 0.057(3) 0.056(2) 0.055(2) -0.0065(19) -0.004(2) 0.005(2)
C12' 0.113(5) 0.074(3) 0.094(4) 0.028(3) -0.020(4) 0.010(3)
C13' 0.040(2) 0.060(2) 0.047(2) -0.0099(17) -0.0002(18) 0.0061(17)
C14' 0.083(4) 0.071(3) 0.086(4) -0.013(2) 0.001(3) 0.026(3)
C15' 0.071(3) 0.058(2) 0.080(3) -0.014(2) -0.008(2) 0.003(3)
C16' 0.058(3) 0.074(3) 0.081(3) -0.016(3) -0.006(2) -0.002(2)
C17' 0.0244(17) 0.0432(18) 0.059(2) -0.0109(17) -0.0055(16) 0.0014(14)
C18' 0.134(5) 0.087(3) 0.095(4) 0.016(3) -0.053(4) 0.025(4)
C19' 0.140(5) 0.076(3) 0.101(5) -0.041(3) 0.024(4) -0.001(4)

_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
S1 O6 1.412(3) . ?
S1 O5 1.440(3) . ?
S1 N1 1.610(3) . ?
S1 C13 1.782(4) . ?
O1 C1 1.373(5) . ?
O1 C18 1.424(5) . ?
O2 C3 1.375(5) . ?
O2 C19 1.418(7) . ?
O3 C11 1.178(5) . ?
O4 C11 1.329(5) . ?
O4 C12 1.451(5) . ?
N1 C10 1.457(4) . ?
N1 H1 0.8600 . ?
N2 C13 1.314(5) . ?
N2 C14 1.341(6) . ?
C1 C2 1.391(6) . ?
C1 C6 1.399(6) . ?
C2 C3 1.382(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(6) . ?
C4 C5 1.409(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.509(6) . ?
C7 C8 1.534(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.502(6) . ?
C8 C10 1.544(6) . ?
C8 H8 0.71(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.510(5) . ?
C10 H10 0.99(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C17 1.383(6) . ?
C14 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.347(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
S1' O5' 1.428(3) . ?
S1' O6' 1.439(3) . ?
S1' N1' 1.607(3) . ?
S1' C13' 1.785(4) . ?
O1' C1' 1.364(5) . ?
O1' C18' 1.416(6) . ?
O2' C3' 1.373(5) . ?
O2' C19' 1.418(7) . ?
O3' C11' 1.192(5) . ?
O4' C11' 1.325(5) . ?
O4' C12' 1.453(5) . ?
N1' C10' 1.462(5) . ?
N1' H1' 0.8600 . ?
N2' C13' 1.370(5) . ?
N2' C14' 1.424(6) . ?
C1' C2' 1.393(5) . ?
C1' C6' 1.397(5) . ?
C2' C3' 1.376(6) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.358(6) . ?
C4' C5' 1.406(6) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.371(6) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.502(5) . ?
C7' C8' 1.548(5) . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8' C9' 1.509(6) . ?
C8' C10' 1.551(5) . ?
C8' H8' 0.93(5) . ?
C9' H9'1 0.9600 . ?
C9' H9'2 0.9600 . ?
C9' H9'3 0.9600 . ?
C10' C11' 1.515(6) . ?
C10' H10' 0.99(4) . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' C17' 1.311(5) . ?
C14' C15' 1.379(7) . ?
C14' H14' 0.9300 . ?
C15' C16' 1.364(6) . ?
C15' H15' 0.9300 . ?
C16' C17' 1.335(6) . ?
C16' H16' 0.9300 . ?
C17' H17' 0.9300 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 S1 O5 119.82(17) . . ?
O6 S1 N1 108.58(17) . . ?
O5 S1 N1 107.09(16) . . ?
O6 S1 C13 108.37(18) . . ?
O5 S1 C13 106.14(18) . . ?
N1 S1 C13 106.04(18) . . ?
C1 O1 C18 117.5(4) . . ?
C3 O2 C19 117.8(4) . . ?
C11 O4 C12 116.6(3) . . ?
C10 N1 S1 121.4(2) . . ?
C10 N1 H1 119.3 . . ?
S1 N1 H1 119.3 . . ?
C13 N2 C14 117.7(4) . . ?
O1 C1 C2 123.5(4) . . ?
O1 C1 C6 115.9(4) . . ?
C2 C1 C6 120.6(4) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 O2 124.2(4) . . ?
C4 C3 C2 120.6(4) . . ?
O2 C3 C2 115.2(4) . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C6 C5 C4 123.8(4) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C5 C6 C1 116.8(4) . . ?
C5 C6 C7 122.0(4) . . ?
C1 C6 C7 121.2(4) . . ?
C6 C7 C8 112.8(3) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 112.8(4) . . ?
C9 C8 C10 110.4(4) . . ?
C7 C8 C10 110.9(3) . . ?
C9 C8 H8 106(4) . . ?
C7 C8 H8 110(5) . . ?
C10 C8 H8 107(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 110.9(3) . . ?
N1 C10 C8 111.3(3) . . ?
C11 C10 C8 112.1(3) . . ?
N1 C10 H10 104(2) . . ?
C11 C10 H10 111(2) . . ?
C8 C10 H10 107(2) . . ?
O3 C11 O4 123.5(4) . . ?
O3 C11 C10 125.6(4) . . ?
O4 C11 C10 110.8(3) . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C17 123.7(4) . . ?
N2 C13 S1 114.6(3) . . ?
C17 C13 S1 121.4(3) . . ?
N2 C14 C15 121.4(5) . . ?
N2 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C13 117.9(5) . . ?
C16 C17 H17 121.1 . . ?
C13 C17 H17 121.1 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5' S1' O6' 118.90(17) . . ?
O5' S1' N1' 107.49(18) . . ?
O6' S1' N1' 107.92(17) . . ?
O5' S1' C13' 107.30(17) . . ?
O6' S1' C13' 108.48(18) . . ?
N1' S1' C13' 106.07(17) . . ?
C1' O1' C18' 117.9(4) . . ?
C3' O2' C19' 117.8(4) . . ?
C11' O4' C12' 118.2(4) . . ?
C10' N1' S1' 122.5(2) . . ?
C10' N1' H1' 118.8 . . ?
S1' N1' H1' 118.8 . . ?
C13' N2' C14' 115.1(4) . . ?
O1' C1' C2' 123.8(4) . . ?
O1' C1' C6' 115.3(3) . . ?
C2' C1' C6' 120.9(4) . . ?
C3' C2' C1' 119.6(4) . . ?
C3' C2' H2' 120.2 . . ?
C1' C2' H2' 120.2 . . ?
C4' C3' O2' 123.2(4) . . ?
C4' C3' C2' 121.0(4) . . ?
O2' C3' C2' 115.7(4) . . ?
C3' C4' C5' 118.6(4) . . ?
C3' C4' H4' 120.7 . . ?
C5' C4' H4' 120.7 . . ?
C6' C5' C4' 122.4(4) . . ?
C6' C5' H5' 118.8 . . ?
C4' C5' H5' 118.8 . . ?
C5' C6' C1' 117.3(4) . . ?
C5' C6' C7' 121.5(4) . . ?
C1' C6' C7' 121.2(4) . . ?
C6' C7' C8' 113.3(3) . . ?
C6' C7' H7'1 108.9 . . ?
C8' C7' H7'1 108.9 . . ?
C6' C7' H7'2 108.9 . . ?
C8' C7' H7'2 108.9 . . ?
H7'1 C7' H7'2 107.7 . . ?
C9' C8' C7' 112.7(4) . . ?
C9' C8' C10' 110.4(3) . . ?
C7' C8' C10' 111.1(3) . . ?
C9' C8' H8' 109(3) . . ?
C7' C8' H8' 113(3) . . ?
C10' C8' H8' 100(3) . . ?
C8' C9' H9'1 109.5 . . ?
C8' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C8' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
N1' C10' C11' 111.1(3) . . ?
N1' C10' C8' 110.3(3) . . ?
C11' C10' C8' 110.9(3) . . ?
N1' C10' H10' 107(2) . . ?
C11' C10' H10' 109(2) . . ?
C8' C10' H10' 108(2) . . ?
O3' C11' O4' 124.2(4) . . ?
O3' C11' C10' 126.5(4) . . ?
O4' C11' C10' 109.3(4) . . ?
O4' C12' H12D 109.5 . . ?
O4' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
O4' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C17' C13' N2' 126.4(4) . . ?
C17' C13' S1' 114.3(3) . . ?
N2' C13' S1' 119.1(3) . . ?
C15' C14' N2' 119.4(4) . . ?
C15' C14' H14' 120.3 . . ?
N2' C14' H14' 120.3 . . ?
C16' C15' C14' 118.7(4) . . ?
C16' C15' H15' 120.6 . . ?
C14' C15' H15' 120.6 . . ?
C17' C16' C15' 123.3(4) . . ?
C17' C16' H16' 118.3 . . ?
C15' C16' H16' 118.3 . . ?
C13' C17' C16' 117.0(3) . . ?
C13' C17' H17' 121.5 . . ?
C16' C17' H17' 121.5 . . ?
O1' C18' H18D 109.5 . . ?
O1' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
O1' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
O2' C19' H19D 109.5 . . ?
O2' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
O2' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        66.56
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.051