# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1009937'
_audit_update_record             
;
2014-06-24 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H46 Cl2 N2 O2 Pd S2'
_chemical_formula_weight         672.08

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'
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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.7993(7)
_cell_length_b                   16.2142(9)
_cell_length_c                   16.6779(9)
_cell_angle_alpha                77.074(5)
_cell_angle_beta                 65.654(4)
_cell_angle_gamma                89.887(4)
_cell_volume                     3296.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23134
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  1.000


_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_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            23134
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1718
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         30.00
_reflns_number_total             18353
_reflns_number_gt                10601
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

_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)+(0.0944P)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         18353
_refine_ls_number_parameters     666
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_ref         0.2618
_refine_ls_wR_factor_gt          0.2199
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_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
Pd1 Pd 0.29746(4) 0.65191(3) 0.07814(4) 0.02044(14) Uani 1 1 d . . .
Pd2 Pd 0.79771(4) 0.81358(3) 0.07554(4) 0.02068(14) Uani 1 1 d . . .
Cl1A Cl 0.43652(16) 0.58596(13) 0.10042(16) 0.0348(5) Uani 1 1 d . . .
Cl1B Cl 0.78885(14) 0.67496(11) 0.15694(13) 0.0272(4) Uani 1 1 d . . .
Cl2A Cl 0.28873(14) 0.75153(12) 0.16107(14) 0.0298(4) Uani 1 1 d . . .
Cl2B Cl 0.93620(16) 0.86724(12) 0.09985(16) 0.0358(5) Uani 1 1 d . . .
C12A C 0.1327(5) 0.6475(5) -0.0121(5) 0.0245(15) Uani 1 1 d . . .
C12B C 0.6943(5) 0.9384(5) -0.0388(6) 0.0302(17) Uani 1 1 d . . .
C13A C 0.1927(5) 0.5813(4) -0.0347(5) 0.0204(14) Uani 1 1 d . . .
C13B C 0.6341(6) 0.8628(4) -0.0148(5) 0.0240(15) Uani 1 1 d . . .
C14B C 0.6709(6) 1.0122(5) -0.0870(5) 0.0279(16) Uani 1 1 d . . .
H14B H 0.7095 1.0646 -0.1016 0.034 Uiso 1 1 calc R . .
C15A C 0.0474(5) 0.6656(5) -0.0368(5) 0.0223(14) Uani 1 1 d . . .
H15A H 0.0080 0.7106 -0.0209 0.027 Uiso 1 1 calc R . .
C15B C 0.5871(6) 1.0040(5) -0.1120(5) 0.0290(17) Uani 1 1 d . . .
H15B H 0.5709 1.0521 -0.1448 0.035 Uiso 1 1 calc R . .
C16A C 0.0227(6) 0.6168(5) -0.0844(5) 0.0257(16) Uani 1 1 d . . .
C16B C 0.5282(6) 0.9288(5) -0.0906(5) 0.0282(17) Uani 1 1 d . . .
C17A C 0.0831(7) 0.5511(6) -0.1087(6) 0.039(2) Uani 1 1 d . . .
H17A H 0.0685 0.5194 -0.1432 0.047 Uiso 1 1 calc R . .
C17B C 0.5494(5) 0.8561(5) -0.0403(6) 0.0269(16) Uani 1 1 d . . .
H17B H 0.5087 0.8044 -0.0239 0.032 Uiso 1 1 calc R . .
C18A C 0.1643(6) 0.5320(5) -0.0828(5) 0.0304(17) Uani 1 1 d . . .
H18A H 0.2014 0.4856 -0.0972 0.037 Uiso 1 1 calc R . .
C18B C 0.4344(7) 0.9209(6) -0.1163(7) 0.043(2) Uani 1 1 d . . .
H18B H 0.3722 0.8928 -0.0633 0.064 Uiso 1 1 calc R . .
H18C H 0.4526 0.8884 -0.1611 0.064 Uiso 1 1 calc R . .
H18D H 0.4198 0.9766 -0.1404 0.064 Uiso 1 1 calc R . .
C19A C -0.0721(8) 0.6355(6) -0.1075(7) 0.044(2) Uani 1 1 d . . .
H19A H -0.1256 0.6568 -0.0605 0.066 Uiso 1 1 calc R . .
H19B H -0.1016 0.5842 -0.1123 0.066 Uiso 1 1 calc R . .
H19C H -0.0489 0.6773 -0.1642 0.066 Uiso 1 1 calc R . .
C21A C 0.0519(5) 0.6939(4) 0.1536(5) 0.0224(14) Uani 1 1 d . . .
H21A H 0.0579 0.7354 0.1856 0.027 Uiso 1 1 calc R . .
H21B H -0.0107 0.7039 0.1416 0.027 Uiso 1 1 calc R . .
C21B C 0.5537(5) 0.7368(5) 0.1479(5) 0.0271(16) Uani 1 1 d . . .
H21C H 0.4911 0.7350 0.1355 0.032 Uiso 1 1 calc R . .
H21D H 0.5589 0.6794 0.1778 0.032 Uiso 1 1 calc R . .
C22A C 0.0328(5) 0.6077(5) 0.2154(5) 0.0282(17) Uani 1 1 d . . .
C22B C 0.5360(6) 0.7918(5) 0.2127(5) 0.0267(16) Uani 1 1 d . . .
C24A C -0.1127(8) 0.6609(7) 0.3329(6) 0.051(3) Uani 1 1 d . . .
H24A H -0.1858 0.6347 0.3612 0.061 Uiso 1 1 calc R . .
H24B H -0.1053 0.7057 0.2807 0.061 Uiso 1 1 calc R . .
C24B C 0.4443(6) 0.8131(6) 0.3631(5) 0.0333(18) Uani 1 1 d . . .
H24C H 0.5113 0.8421 0.3527 0.040 Uiso 1 1 calc R . .
H24D H 0.4149 0.7767 0.4242 0.040 Uiso 1 1 calc R . .
C25A C -0.0942(9) 0.7017(10) 0.4004(9) 0.080(4) Uani 1 1 d . . .
H25A H -0.0999 0.6541 0.4506 0.096 Uiso 1 1 calc R . .
C25B C 0.3685(8) 0.8785(6) 0.3580(7) 0.045(2) Uani 1 1 d . . .
H25B H 0.4056 0.9223 0.3014 0.054 Uiso 1 1 calc R . .
C26A C 0.0116(11) 0.7430(10) 0.3657(11) 0.097(5) Uani 1 1 d U . .
H26A H 0.0619 0.7012 0.3583 0.145 Uiso 1 1 calc R . .
H26B H 0.0156 0.7736 0.4075 0.145 Uiso 1 1 calc R . .
H26C H 0.0283 0.7820 0.3081 0.145 Uiso 1 1 calc R . .
C26B C 0.2685(8) 0.8443(8) 0.3579(8) 0.061(3) Uani 1 1 d . . .
H26D H 0.2338 0.7978 0.4102 0.092 Uiso 1 1 calc R . .
H26E H 0.2856 0.8248 0.3038 0.092 Uiso 1 1 calc R . .
H26F H 0.2216 0.8884 0.3597 0.092 Uiso 1 1 calc R . .
C27A C -0.1850(9) 0.7541(10) 0.4416(10) 0.088(5) Uani 1 1 d . . .
H27A H -0.1575 0.8025 0.4529 0.131 Uiso 1 1 calc R . .
H27B H -0.2378 0.7198 0.4977 0.131 Uiso 1 1 calc R . .
H27C H -0.2170 0.7731 0.4003 0.131 Uiso 1 1 calc R . .
C27B C 0.3430(10) 0.9200(8) 0.4359(8) 0.063(3) Uani 1 1 d . . .
H27D H 0.3052 0.8786 0.4922 0.094 Uiso 1 1 calc R . .
H27E H 0.2993 0.9653 0.4307 0.094 Uiso 1 1 calc R . .
H27F H 0.4082 0.9427 0.4342 0.094 Uiso 1 1 calc R . .
C28A C -0.0616(7) 0.5133(6) 0.3642(6) 0.044(2) Uani 1 1 d . . .
H28A H -0.1041 0.5186 0.4255 0.052 Uiso 1 1 calc R . .
H28B H 0.0065 0.4951 0.3614 0.052 Uiso 1 1 calc R . .
C28B C 0.4153(9) 0.6717(7) 0.3307(7) 0.056(3) Uani 1 1 d . . .
H28C H 0.3977 0.6587 0.2840 0.067 Uiso 1 1 calc R . .
H28D H 0.3491 0.6672 0.3846 0.067 Uiso 1 1 calc R . .
C29A C -0.1199(8) 0.4431(7) 0.3444(8) 0.061(3) Uani 1 1 d . . .
H29A H -0.0723 0.4337 0.2853 0.073 Uiso 1 1 calc R . .
C29B C 0.4919(15) 0.6013(7) 0.3542(9) 0.093(5) Uani 1 1 d . . .
H29B H 0.5564 0.6040 0.2984 0.111 Uiso 1 1 calc R . .
C30A C -0.2226(9) 0.4658(8) 0.3407(8) 0.071(4) Uani 1 1 d . . .
H30A H -0.2604 0.4165 0.3400 0.107 Uiso 1 1 calc R . .
H30B H -0.2085 0.5095 0.2867 0.107 Uiso 1 1 calc R . .
H30C H -0.2654 0.4862 0.3930 0.107 Uiso 1 1 calc R . .
C31A C -0.1361(11) 0.3607(8) 0.4163(8) 0.076(4) Uani 1 1 d . . .
H31A H -0.1899 0.3656 0.4737 0.114 Uiso 1 1 calc R . .
H31B H -0.0700 0.3506 0.4215 0.114 Uiso 1 1 calc R . .
H31C H -0.1584 0.3141 0.3990 0.114 Uiso 1 1 calc R . .
C41A C 0.4161(5) 0.5808(5) -0.1021(5) 0.0278(16) Uani 1 1 d . . .
H41A H 0.4764 0.5713 -0.0867 0.033 Uiso 1 1 calc R . .
H41B H 0.4167 0.5424 -0.1392 0.033 Uiso 1 1 calc R . .
C41B C 0.9144(6) 0.9691(5) -0.1028(6) 0.0291(17) Uani 1 1 d . . .
H41C H 0.9133 1.0248 -0.1387 0.035 Uiso 1 1 calc R . .
H41D H 0.9752 0.9718 -0.0882 0.035 Uiso 1 1 calc R . .
C42A C 0.4315(5) 0.6719(5) -0.1583(5) 0.0267(16) Uani 1 1 d . . .
C42B C 0.9316(6) 0.9046(5) -0.1618(5) 0.0273(16) Uani 1 1 d . . .
C44A C 0.5365(6) 0.7750(5) -0.2989(5) 0.0308(18) Uani 1 1 d . . .
H44A H 0.6100 0.7990 -0.3218 0.037 Uiso 1 1 calc R . .
H44B H 0.4907 0.8130 -0.2662 0.037 Uiso 1 1 calc R . .
C44B C 1.0263(7) 0.8696(6) -0.3050(5) 0.0361(19) Uani 1 1 d . . .
H44C H 0.9859 0.8146 -0.2715 0.043 Uiso 1 1 calc R . .
H44D H 1.1006 0.8604 -0.3366 0.043 Uiso 1 1 calc R . .
C45A C 0.5121(9) 0.7709(7) -0.3781(7) 0.057(3) Uani 1 1 d . . .
H45A H 0.5600 0.7333 -0.4112 0.069 Uiso 1 1 calc R . .
C45B C 0.9835(8) 0.9133(7) -0.3758(7) 0.053(3) Uani 1 1 d . . .
H45B H 1.0290 0.9664 -0.4128 0.063 Uiso 1 1 calc R . .
C46A C 0.3997(11) 0.7356(8) -0.3494(9) 0.077(4) Uani 1 1 d . . .
H46A H 0.3861 0.6802 -0.3089 0.115 Uiso 1 1 calc R . .
H46B H 0.3895 0.7312 -0.4019 0.115 Uiso 1 1 calc R . .
H46C H 0.3512 0.7727 -0.3190 0.115 Uiso 1 1 calc R . .
C46B C 0.9914(10) 0.8548(7) -0.4370(7) 0.061(3) Uani 1 1 d . . .
H46D H 0.9444 0.8037 -0.4020 0.091 Uiso 1 1 calc R . .
H46E H 1.0636 0.8408 -0.4638 0.091 Uiso 1 1 calc R . .
H46F H 0.9712 0.8829 -0.4841 0.091 Uiso 1 1 calc R . .
C47A C 0.5376(12) 0.8591(8) -0.4412(9) 0.087(4) Uani 1 1 d . . .
H47A H 0.5267 0.8569 -0.4939 0.130 Uiso 1 1 calc R . .
H47B H 0.6108 0.8792 -0.4593 0.130 Uiso 1 1 calc R . .
H47C H 0.4915 0.8972 -0.4103 0.130 Uiso 1 1 calc R . .
C47B C 0.8715(11) 0.9330(9) -0.3339(10) 0.085(5) Uani 1 1 d . . .
H47D H 0.8485 0.9562 -0.3806 0.128 Uiso 1 1 calc R . .
H47E H 0.8666 0.9737 -0.2988 0.128 Uiso 1 1 calc R . .
H47F H 0.8266 0.8819 -0.2950 0.128 Uiso 1 1 calc R . .
C48A C 0.6105(6) 0.6396(5) -0.2625(6) 0.0310(17) Uani 1 1 d . . .
H48A H 0.6301 0.6368 -0.3247 0.037 Uiso 1 1 calc R . .
H48B H 0.5868 0.5823 -0.2244 0.037 Uiso 1 1 calc R . .
C48B C 1.1081(6) 0.9876(5) -0.2687(6) 0.0360(19) Uani 1 1 d . . .
H48C H 1.0861 1.0271 -0.2301 0.043 Uiso 1 1 calc R . .
H48D H 1.1277 1.0193 -0.3307 0.043 Uiso 1 1 calc R . .
C49A C 0.7112(6) 0.6737(6) -0.2549(6) 0.038(2) Uani 1 1 d . . .
H49A H 0.7368 0.7306 -0.2957 0.045 Uiso 1 1 calc R . .
C49B C 1.2060(7) 0.9461(6) -0.2614(7) 0.043(2) Uani 1 1 d . . .
H49B H 1.2317 0.9105 -0.3049 0.051 Uiso 1 1 calc R . .
C50A C 0.7983(7) 0.6144(7) -0.2862(8) 0.052(3) Uani 1 1 d . . .
H50A H 0.8622 0.6358 -0.2847 0.078 Uiso 1 1 calc R . .
H50B H 0.8130 0.6118 -0.3471 0.078 Uiso 1 1 calc R . .
H50C H 0.7744 0.5585 -0.2466 0.078 Uiso 1 1 calc R . .
C50B C 1.1860(8) 0.8918(7) -0.1669(7) 0.057(3) Uani 1 1 d . . .
H50D H 1.1674 0.9272 -0.1247 0.086 Uiso 1 1 calc R . .
H50E H 1.2496 0.8660 -0.1695 0.086 Uiso 1 1 calc R . .
H50F H 1.1285 0.8482 -0.1473 0.086 Uiso 1 1 calc R . .
C51A C 0.6882(7) 0.6794(7) -0.1602(7) 0.050(3) Uani 1 1 d . . .
H51A H 0.6765 0.6231 -0.1218 0.075 Uiso 1 1 calc R . .
H51B H 0.6255 0.7083 -0.1372 0.075 Uiso 1 1 calc R . .
H51C H 0.7480 0.7102 -0.1609 0.075 Uiso 1 1 calc R . .
C51B C 1.2926(8) 1.0211(8) -0.2909(8) 0.065(3) Uani 1 1 d U . .
H51D H 1.2679 1.0570 -0.2493 0.098 Uiso 1 1 calc R . .
H51E H 1.3062 1.0534 -0.3509 0.098 Uiso 1 1 calc R . .
H51F H 1.3573 0.9992 -0.2908 0.098 Uiso 1 1 calc R . .
N23A N -0.0422(5) 0.5975(4) 0.3012(4) 0.0292(14) Uani 1 1 d . . .
N23B N 0.4665(5) 0.7597(5) 0.2995(5) 0.0360(17) Uani 1 1 d . . .
N43A N 0.5215(5) 0.6924(4) -0.2357(4) 0.0285(14) Uani 1 1 d . . .
N43B N 1.0171(5) 0.9222(4) -0.2410(5) 0.0301(14) Uani 1 1 d . . .
O22A O 0.0866(4) 0.5504(3) 0.1899(4) 0.0352(13) Uani 1 1 d . . .
O22B O 0.5821(4) 0.8641(4) 0.1866(4) 0.0358(13) Uani 1 1 d . . .
O42A O 0.3660(4) 0.7220(3) -0.1343(4) 0.0336(13) Uani 1 1 d . . .
O42B O 0.8654(4) 0.8426(3) -0.1358(4) 0.0330(13) Uani 1 1 d . . .
S11A S 0.16750(13) 0.71403(10) 0.04636(12) 0.0197(3) Uani 1 1 d . . .
S11B S 0.79412(13) 0.94658(11) 0.00154(12) 0.0215(3) Uani 1 1 d . . .
S14A S 0.29369(13) 0.55429(11) 0.00181(12) 0.0213(3) Uani 1 1 d . . .
S14B S 0.66962(13) 0.76790(11) 0.04116(12) 0.0211(3) Uani 1 1 d . . .
C31B C 0.5247(11) 0.6211(8) 0.4226(10) 0.082(4) Uani 1 1 d . . .
H31D H 0.4659 0.6048 0.4815 0.123 Uiso 1 1 calc R . .
H31E H 0.5452 0.6811 0.4076 0.123 Uiso 1 1 calc R . .
H31F H 0.5841 0.5904 0.4228 0.123 Uiso 1 1 calc R . .
C30B C 0.4326(18) 0.5213(14) 0.3794(15) 0.163(9) Uani 1 1 d U . .
H30D H 0.4560 0.4806 0.4174 0.245 Uiso 1 1 calc R . .
H30E H 0.4436 0.5025 0.3259 0.245 Uiso 1 1 calc R . .
H30F H 0.3580 0.5264 0.4120 0.245 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 S11A 2.2471(16) . ?
Pd1 S14A 2.2550(19) . ?
Pd1 Cl1A 2.3165(18) . ?
Pd1 Cl2A 2.323(2) . ?
Pd2 S14B 2.2434(17) . ?
Pd2 S11B 2.2439(18) . ?
Pd2 Cl2B 2.3188(18) . ?
Pd2 Cl1B 2.3258(18) . ?
C12A C13A 1.379(9) . ?
C12A C15A 1.409(9) . ?
C12A S11A 1.790(8) . ?
C12B C13B 1.365(10) . ?
C12B C14B 1.403(10) . ?
C12B S11B 1.781(8) . ?
C13A C18A 1.408(11) . ?
C13A S14A 1.755(6) . ?
C13B C17B 1.410(9) . ?
C13B S14B 1.792(7) . ?
C14B C15B 1.398(10) . ?
C14B H14B 0.9300 . ?
C15A C16A 1.370(10) . ?
C15A H15A 0.9300 . ?
C15B C16B 1.357(11) . ?
C15B H15B 0.9300 . ?
C16A C17A 1.379(12) . ?
C16A C19A 1.521(10) . ?
C16B C17B 1.393(10) . ?
C16B C18B 1.536(11) . ?
C17A C18A 1.370(10) . ?
C17A H17A 0.9300 . ?
C17B H17B 0.9300 . ?
C18A H18A 0.9300 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C18B H18D 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C21A C22A 1.490(10) . ?
C21A S11A 1.800(7) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21B C22B 1.497(11) . ?
C21B S14B 1.799(8) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22A O22A 1.228(9) . ?
C22A N23A 1.348(10) . ?
C22B O22B 1.231(9) . ?
C22B N23B 1.344(10) . ?
C24A N23A 1.449(11) . ?
C24A C25A 1.528(16) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24B N23B 1.452(11) . ?
C24B C25B 1.501(11) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25A C26A 1.432(18) . ?
C25A C27A 1.521(15) . ?
C25A H25A 0.9800 . ?
C25B C26B 1.489(13) . ?
C25B C27B 1.508(13) . ?
C25B H25B 0.9800 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28A N23A 1.472(11) . ?
C28A C29A 1.563(15) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28B N23B 1.475(13) . ?
C28B C29B 1.646(18) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29A C30A 1.486(14) . ?
C29A C31A 1.529(14) . ?
C29A H29A 0.9800 . ?
C29B C30B 1.42(2) . ?
C29B C31B 1.482(17) . ?
C29B H29B 0.9800 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C41A C42A 1.523(10) . ?
C41A S14A 1.816(7) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41B C42B 1.543(10) . ?
C41B S11B 1.804(8) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42A O42A 1.218(8) . ?
C42A N43A 1.345(9) . ?
C42B O42B 1.232(9) . ?
C42B N43B 1.329(10) . ?
C44A N43A 1.461(9) . ?
C44A C45A 1.506(13) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C44B N43B 1.476(10) . ?
C44B C45B 1.562(12) . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C45A C46A 1.495(16) . ?
C45A C47A 1.517(14) . ?
C45A H45A 0.9800 . ?
C45B C47B 1.479(16) . ?
C45B C46B 1.516(13) . ?
C45B H45B 0.9800 . ?
C46A H46A 0.9600 . ?
C46A H46B 0.9600 . ?
C46A H46C 0.9600 . ?
C46B H46D 0.9600 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C48A N43A 1.469(9) . ?
C48A C49A 1.559(11) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C48B N43B 1.490(10) . ?
C48B C49B 1.545(12) . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C49A C51A 1.503(13) . ?
C49A C50A 1.532(12) . ?
C49A H49A 0.9800 . ?
C49B C50B 1.536(13) . ?
C49B C51B 1.549(13) . ?
C49B H49B 0.9800 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C51A H51A 0.9600 . ?
C51A H51B 0.9600 . ?
C51A H51C 0.9600 . ?
C51B H51D 0.9600 . ?
C51B H51E 0.9600 . ?
C51B H51F 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 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
S11A Pd1 S14A 89.63(6) . . ?
S11A Pd1 Cl1A 175.81(8) . . ?
S14A Pd1 Cl1A 87.02(7) . . ?
S11A Pd1 Cl2A 87.50(6) . . ?
S14A Pd1 Cl2A 176.11(6) . . ?
Cl1A Pd1 Cl2A 95.96(7) . . ?
S14B Pd2 S11B 89.66(6) . . ?
S14B Pd2 Cl2B 175.62(8) . . ?
S11B Pd2 Cl2B 87.09(7) . . ?
S14B Pd2 Cl1B 87.65(6) . . ?
S11B Pd2 Cl1B 176.12(6) . . ?
Cl2B Pd2 Cl1B 95.73(7) . . ?
C13A C12A C15A 121.5(7) . . ?
C13A C12A S11A 118.9(5) . . ?
C15A C12A S11A 119.5(6) . . ?
C13B C12B C14B 120.5(7) . . ?
C13B C12B S11B 120.1(6) . . ?
C14B C12B S11B 119.0(6) . . ?
C12A C13A C18A 117.0(6) . . ?
C12A C13A S14A 121.7(6) . . ?
C18A C13A S14A 121.1(5) . . ?
C12B C13B C17B 121.2(7) . . ?
C12B C13B S14B 119.9(5) . . ?
C17B C13B S14B 118.6(6) . . ?
C15B C14B C12B 117.3(7) . . ?
C15B C14B H14B 121.4 . . ?
C12B C14B H14B 121.4 . . ?
C16A C15A C12A 119.8(7) . . ?
C16A C15A H15A 120.1 . . ?
C12A C15A H15A 120.1 . . ?
C16B C15B C14B 122.8(7) . . ?
C16B C15B H15B 118.6 . . ?
C14B C15B H15B 118.6 . . ?
C15A C16A C17A 119.3(7) . . ?
C15A C16A C19A 119.0(7) . . ?
C17A C16A C19A 121.7(7) . . ?
C15B C16B C17B 119.9(7) . . ?
C15B C16B C18B 122.4(7) . . ?
C17B C16B C18B 117.7(7) . . ?
C18A C17A C16A 120.9(8) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C16B C17B C13B 118.3(7) . . ?
C16B C17B H17B 120.9 . . ?
C13B C17B H17B 120.9 . . ?
C17A C18A C13A 121.3(8) . . ?
C17A C18A H18A 119.3 . . ?
C13A C18A H18A 119.3 . . ?
C16B C18B H18B 109.5 . . ?
C16B C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C16B C18B H18D 109.5 . . ?
H18B C18B H18D 109.5 . . ?
H18C C18B H18D 109.5 . . ?
C16A C19A H19A 109.5 . . ?
C16A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C16A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C22A C21A S11A 117.0(5) . . ?
C22A C21A H21A 108.0 . . ?
S11A C21A H21A 108.0 . . ?
C22A C21A H21B 108.0 . . ?
S11A C21A H21B 108.0 . . ?
H21A C21A H21B 107.3 . . ?
C22B C21B S14B 116.6(5) . . ?
C22B C21B H21C 108.2 . . ?
S14B C21B H21C 108.2 . . ?
C22B C21B H21D 108.2 . . ?
S14B C21B H21D 108.2 . . ?
H21C C21B H21D 107.3 . . ?
O22A C22A N23A 122.2(7) . . ?
O22A C22A C21A 121.0(7) . . ?
N23A C22A C21A 116.6(7) . . ?
O22B C22B N23B 121.8(8) . . ?
O22B C22B C21B 120.9(7) . . ?
N23B C22B C21B 117.3(7) . . ?
N23A C24A C25A 115.9(8) . . ?
N23A C24A H24A 108.3 . . ?
C25A C24A H24A 108.3 . . ?
N23A C24A H24B 108.3 . . ?
C25A C24A H24B 108.3 . . ?
H24A C24A H24B 107.4 . . ?
N23B C24B C25B 115.3(7) . . ?
N23B C24B H24C 108.4 . . ?
C25B C24B H24C 108.4 . . ?
N23B C24B H24D 108.4 . . ?
C25B C24B H24D 108.4 . . ?
H24C C24B H24D 107.5 . . ?
C26A C25A C27A 115.9(13) . . ?
C26A C25A C24A 113.3(11) . . ?
C27A C25A C24A 110.7(10) . . ?
C26A C25A H25A 105.3 . . ?
C27A C25A H25A 105.3 . . ?
C24A C25A H25A 105.3 . . ?
C26B C25B C24B 114.1(9) . . ?
C26B C25B C27B 110.6(9) . . ?
C24B C25B C27B 108.5(8) . . ?
C26B C25B H25B 107.8 . . ?
C24B C25B H25B 107.8 . . ?
C27B C25B H25B 107.8 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N23A C28A C29A 114.3(8) . . ?
N23A C28A H28A 108.7 . . ?
C29A C28A H28A 108.7 . . ?
N23A C28A H28B 108.7 . . ?
C29A C28A H28B 108.7 . . ?
H28A C28A H28B 107.6 . . ?
N23B C28B C29B 112.8(9) . . ?
N23B C28B H28C 109.0 . . ?
C29B C28B H28C 109.0 . . ?
N23B C28B H28D 109.0 . . ?
C29B C28B H28D 109.0 . . ?
H28C C28B H28D 107.8 . . ?
C30A C29A C31A 111.3(9) . . ?
C30A C29A C28A 114.0(10) . . ?
C31A C29A C28A 107.9(9) . . ?
C30A C29A H29A 107.8 . . ?
C31A C29A H29A 107.8 . . ?
C28A C29A H29A 107.8 . . ?
C30B C29B C31B 115.9(13) . . ?
C30B C29B C28B 105.2(16) . . ?
C31B C29B C28B 110.8(10) . . ?
C30B C29B H29B 108.3 . . ?
C31B C29B H29B 108.3 . . ?
C28B C29B H29B 108.3 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C42A C41A S14A 114.7(5) . . ?
C42A C41A H41A 108.6 . . ?
S14A C41A H41A 108.6 . . ?
C42A C41A H41B 108.6 . . ?
S14A C41A H41B 108.6 . . ?
H41A C41A H41B 107.6 . . ?
C42B C41B S11B 115.7(5) . . ?
C42B C41B H41C 108.4 . . ?
S11B C41B H41C 108.4 . . ?
C42B C41B H41D 108.4 . . ?
S11B C41B H41D 108.4 . . ?
H41C C41B H41D 107.4 . . ?
O42A C42A N43A 122.7(7) . . ?
O42A C42A C41A 121.8(6) . . ?
N43A C42A C41A 115.5(6) . . ?
O42B C42B N43B 123.7(7) . . ?
O42B C42B C41B 119.7(7) . . ?
N43B C42B C41B 116.6(7) . . ?
N43A C44A C45A 113.8(8) . . ?
N43A C44A H44A 108.8 . . ?
C45A C44A H44A 108.8 . . ?
N43A C44A H44B 108.8 . . ?
C45A C44A H44B 108.8 . . ?
H44A C44A H44B 107.7 . . ?
N43B C44B C45B 111.3(8) . . ?
N43B C44B H44C 109.4 . . ?
C45B C44B H44C 109.4 . . ?
N43B C44B H44D 109.4 . . ?
C45B C44B H44D 109.4 . . ?
H44C C44B H44D 108.0 . . ?
C46A C45A C44A 112.7(9) . . ?
C46A C45A C47A 111.8(10) . . ?
C44A C45A C47A 108.5(10) . . ?
C46A C45A H45A 107.9 . . ?
C44A C45A H45A 107.9 . . ?
C47A C45A H45A 107.9 . . ?
C47B C45B C46B 108.7(9) . . ?
C47B C45B C44B 113.5(9) . . ?
C46B C45B C44B 108.6(9) . . ?
C47B C45B H45B 108.7 . . ?
C46B C45B H45B 108.7 . . ?
C44B C45B H45B 108.7 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
N43A C48A C49A 113.2(7) . . ?
N43A C48A H48A 108.9 . . ?
C49A C48A H48A 108.9 . . ?
N43A C48A H48B 108.9 . . ?
C49A C48A H48B 108.9 . . ?
H48A C48A H48B 107.8 . . ?
N43B C48B C49B 111.2(7) . . ?
N43B C48B H48C 109.4 . . ?
C49B C48B H48C 109.4 . . ?
N43B C48B H48D 109.4 . . ?
C49B C48B H48D 109.4 . . ?
H48C C48B H48D 108.0 . . ?
C51A C49A C50A 110.1(8) . . ?
C51A C49A C48A 112.5(7) . . ?
C50A C49A C48A 108.1(8) . . ?
C51A C49A H49A 108.7 . . ?
C50A C49A H49A 108.7 . . ?
C48A C49A H49A 108.7 . . ?
C50B C49B C48B 115.2(8) . . ?
C50B C49B C51B 110.2(8) . . ?
C48B C49B C51B 105.3(8) . . ?
C50B C49B H49B 108.6 . . ?
C48B C49B H49B 108.6 . . ?
C51B C49B H49B 108.6 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C22A N23A C24A 124.3(7) . . ?
C22A N23A C28A 117.8(7) . . ?
C24A N23A C28A 117.5(7) . . ?
C22B N23B C24B 118.5(7) . . ?
C22B N23B C28B 121.3(8) . . ?
C24B N23B C28B 120.2(7) . . ?
C42A N43A C44A 119.0(6) . . ?
C42A N43A C48A 125.5(7) . . ?
C44A N43A C48A 115.4(6) . . ?
C42B N43B C44B 117.7(7) . . ?
C42B N43B C48B 125.3(7) . . ?
C44B N43B C48B 116.9(6) . . ?
C12A S11A C21A 102.5(3) . . ?
C12A S11A Pd1 104.8(2) . . ?
C21A S11A Pd1 105.0(2) . . ?
C12B S11B C41B 101.5(4) . . ?
C12B S11B Pd2 105.0(3) . . ?
C41B S11B Pd2 105.9(3) . . ?
C13A S14A C41A 103.9(3) . . ?
C13A S14A Pd1 104.6(3) . . ?
C41A S14A Pd1 105.2(3) . . ?
C13B S14B C21B 102.3(3) . . ?
C13B S14B Pd2 104.6(3) . . ?
C21B S14B Pd2 104.9(2) . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         6.560
_refine_diff_density_min         -2.605
_refine_diff_density_rms         0.214


#===END



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2CL2-methanol'
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1009938'
_audit_update_record             
;
2014-06-24 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H44 Br2 N2 O2 Pd S2'
_chemical_formula_weight         698.93

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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

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

_cell_length_a                   10.9113(11)
_cell_length_b                   11.2873(10)
_cell_length_c                   12.6881(16)
_cell_angle_alpha                93.601(9)
_cell_angle_beta                 106.481(10)
_cell_angle_gamma                92.090(8)
_cell_volume                     1493.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10485
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      30.00

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    3.457
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  1.000



_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_standards_number         n/a
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            10485
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         30.00
_reflns_number_total             8328
_reflns_number_gt                4689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)


_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)+(0.0794P)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         8328
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1974
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_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
Pd1 Pd 0.56294(4) 0.44364(5) 0.38520(4) 0.03066(15) Uani 1 1 d . . .
Br1 Br 0.41182(8) 0.27108(8) 0.34213(7) 0.0543(3) Uani 1 1 d . . .
Br2 Br 0.43862(7) 0.54550(8) 0.23062(6) 0.0480(2) Uani 1 1 d . . .
S11 S 0.70976(15) 0.60018(16) 0.43130(14) 0.0335(4) Uani 1 1 d . . .
S14 S 0.68331(16) 0.34825(16) 0.52785(15) 0.0372(4) Uani 1 1 d . . .
C12 C 0.8476(6) 0.5418(7) 0.5303(6) 0.0408(17) Uani 1 1 d . . .
H12A H 0.8980 0.4985 0.4906 0.049 Uiso 1 1 calc R . .
H12B H 0.9014 0.6074 0.5748 0.049 Uiso 1 1 calc R . .
C13 C 0.8044(7) 0.4606(6) 0.6039(6) 0.0382(16) Uani 1 1 d . . .
H13A H 0.7704 0.5077 0.6546 0.046 Uiso 1 1 calc R . .
H13B H 0.8777 0.4217 0.6472 0.046 Uiso 1 1 calc R . .
C15 C 0.7713(7) 0.2581(6) 0.4552(6) 0.0416(17) Uani 1 1 d . . .
H15A H 0.7114 0.2112 0.3944 0.050 Uiso 1 1 calc R . .
H15B H 0.8237 0.3096 0.4249 0.050 Uiso 1 1 calc R . .
C16 C 0.8566(7) 0.1754(7) 0.5301(6) 0.0441(18) Uani 1 1 d . . .
N17 N 0.8107(5) 0.0653(5) 0.5367(5) 0.0421(15) Uani 1 1 d . . .
C21 C 0.7742(6) 0.6250(6) 0.3174(6) 0.0347(15) Uani 1 1 d . . .
H21A H 0.7131 0.6682 0.2647 0.042 Uiso 1 1 calc R . .
H21B H 0.8517 0.6760 0.3452 0.042 Uiso 1 1 calc R . .
C22 C 0.8056(6) 0.5146(6) 0.2558(6) 0.0355(15) Uani 1 1 d . . .
C24 C 0.7083(7) 0.6065(7) 0.0794(6) 0.0483(19) Uani 1 1 d . . .
H24A H 0.6428 0.6370 0.1102 0.058 Uiso 1 1 calc R . .
H24B H 0.6662 0.5737 0.0048 0.058 Uiso 1 1 calc R . .
C25 C 0.7995(9) 0.7085(8) 0.0748(7) 0.064(2) Uani 1 1 d . . .
H25 H 0.8373 0.7435 0.1503 0.076 Uiso 1 1 calc R . .
C26 C 0.7238(13) 0.8057(10) 0.0063(9) 0.096(4) Uani 1 1 d . . .
H26A H 0.7820 0.8703 0.0031 0.145 Uiso 1 1 calc R . .
H26B H 0.6615 0.8344 0.0406 0.145 Uiso 1 1 calc R . .
H26C H 0.6811 0.7723 -0.0670 0.145 Uiso 1 1 calc R . .
C27 C 0.9072(12) 0.6702(13) 0.0308(11) 0.117(5) Uani 1 1 d . . .
H27A H 0.9632 0.7380 0.0315 0.175 Uiso 1 1 calc R . .
H27B H 0.8729 0.6356 -0.0434 0.175 Uiso 1 1 calc R . .
H27C H 0.9542 0.6125 0.0761 0.175 Uiso 1 1 calc R . .
C31 C 0.7964(8) 0.4060(7) 0.0839(6) 0.0450(18) Uani 1 1 d . . .
H31A H 0.8685 0.3687 0.1309 0.054 Uiso 1 1 calc R . .
H31B H 0.8210 0.4305 0.0205 0.054 Uiso 1 1 calc R . .
C32 C 0.6834(9) 0.3152(9) 0.0448(7) 0.064(2) Uani 1 1 d . . .
H32 H 0.6115 0.3558 -0.0005 0.077 Uiso 1 1 calc R . .
C33 C 0.6428(12) 0.2697(11) 0.1343(10) 0.110(5) Uani 1 1 d . . .
H33A H 0.7050 0.2178 0.1731 0.165 Uiso 1 1 calc R . .
H33B H 0.5615 0.2263 0.1052 0.165 Uiso 1 1 calc R . .
H33C H 0.6348 0.3347 0.1840 0.165 Uiso 1 1 calc R . .
C34 C 0.7173(12) 0.2194(10) -0.0299(9) 0.093(4) Uani 1 1 d . . .
H34A H 0.6443 0.1653 -0.0614 0.139 Uiso 1 1 calc R . .
H34B H 0.7869 0.1769 0.0122 0.139 Uiso 1 1 calc R . .
H34C H 0.7422 0.2555 -0.0878 0.139 Uiso 1 1 calc R . .
C41 C 0.6785(7) 0.0188(7) 0.4807(7) 0.0452(18) Uani 1 1 d . . .
H41A H 0.6263 0.0845 0.4541 0.054 Uiso 1 1 calc R . .
H41B H 0.6434 -0.0185 0.5335 0.054 Uiso 1 1 calc R . .
C42 C 0.6707(8) -0.0743(7) 0.3811(7) 0.055(2) Uani 1 1 d . . .
H42 H 0.7269 -0.1386 0.4070 0.066 Uiso 1 1 calc R . .
C43 C 0.7098(11) -0.0181(11) 0.2917(8) 0.099(4) Uani 1 1 d . . .
H43A H 0.6534 0.0436 0.2649 0.149 Uiso 1 1 calc R . .
H43B H 0.7051 -0.0771 0.2326 0.149 Uiso 1 1 calc R . .
H43C H 0.7959 0.0153 0.3201 0.149 Uiso 1 1 calc R . .
C44 C 0.5330(9) -0.1240(9) 0.3410(9) 0.084(3) Uani 1 1 d . . .
H44A H 0.4765 -0.0598 0.3325 0.125 Uiso 1 1 calc R . .
H44B H 0.5163 -0.1749 0.3938 0.125 Uiso 1 1 calc R . .
H44C H 0.5191 -0.1689 0.2714 0.125 Uiso 1 1 calc R . .
C51 C 0.8963(8) -0.0219(7) 0.6000(7) 0.053(2) Uani 1 1 d . . .
H51A H 0.8845 -0.0965 0.5550 0.064 Uiso 1 1 calc R . .
H51B H 0.9845 0.0073 0.6132 0.064 Uiso 1 1 calc R . .
C52 C 0.8746(11) -0.0453(11) 0.7075(9) 0.080(3) Uani 1 1 d . . .
H52 H 0.7898 -0.0867 0.6879 0.096 Uiso 1 1 calc R . .
C53 C 0.9624(12) -0.1315(13) 0.7651(11) 0.124(5) Uani 1 1 d . . .
H53A H 1.0370 -0.0899 0.8144 0.185 Uiso 1 1 calc R . .
H53B H 0.9873 -0.1825 0.7122 0.185 Uiso 1 1 calc R . .
H53C H 0.9202 -0.1786 0.8063 0.185 Uiso 1 1 calc R . .
C54 C 0.8671(17) 0.0525(17) 0.7804(11) 0.164(8) Uani 1 1 d . . .
H54A H 0.8297 0.0257 0.8353 0.246 Uiso 1 1 calc R . .
H54B H 0.8149 0.1105 0.7397 0.246 Uiso 1 1 calc R . .
H54C H 0.9514 0.0876 0.8155 0.246 Uiso 1 1 calc R . .
N23 N 0.7689(5) 0.5110(5) 0.1444(5) 0.0383(14) Uani 1 1 d . . .
O16 O 0.9652(5) 0.2128(6) 0.5790(5) 0.0689(18) Uani 1 1 d . . .
O22 O 0.8660(5) 0.4401(5) 0.3087(4) 0.0490(13) 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
Pd1 S14 2.2715(18) . ?
Pd1 S11 2.2721(17) . ?
Pd1 Br2 2.4282(9) . ?
Pd1 Br1 2.4356(9) . ?
S11 C21 1.809(7) . ?
S11 C12 1.838(7) . ?
S14 C15 1.806(7) . ?
S14 C13 1.812(7) . ?
C12 C13 1.504(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.521(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O16 1.216(8) . ?
C16 N17 1.339(9) . ?
N17 C41 1.476(9) . ?
N17 C51 1.493(9) . ?
C21 C22 1.531(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O22 1.205(8) . ?
C22 N23 1.353(9) . ?
C24 N23 1.461(9) . ?
C24 C25 1.508(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C27 1.503(14) . ?
C25 C26 1.556(13) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 N23 1.459(9) . ?
C31 C32 1.521(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.446(13) . ?
C32 C34 1.518(13) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C41 C42 1.573(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.488(13) . ?
C42 C44 1.517(12) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C51 C52 1.487(12) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C54 1.415(18) . ?
C52 C53 1.469(15) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 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
S14 Pd1 S11 89.59(6) . . ?
S14 Pd1 Br2 178.57(5) . . ?
S11 Pd1 Br2 89.76(5) . . ?
S14 Pd1 Br1 87.87(5) . . ?
S11 Pd1 Br1 177.45(5) . . ?
Br2 Pd1 Br1 92.78(3) . . ?
C21 S11 C12 101.4(3) . . ?
C21 S11 Pd1 110.0(2) . . ?
C12 S11 Pd1 103.6(2) . . ?
C15 S14 C13 102.1(3) . . ?
C15 S14 Pd1 99.5(2) . . ?
C13 S14 Pd1 103.9(2) . . ?
C13 C12 S11 111.0(5) . . ?
C13 C12 H12A 109.4 . . ?
S11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
S11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 S14 112.8(5) . . ?
C12 C13 H13A 109.0 . . ?
S14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
S14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C16 C15 S14 112.0(5) . . ?
C16 C15 H15A 109.2 . . ?
S14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
S14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O16 C16 N17 123.4(8) . . ?
O16 C16 C15 117.5(7) . . ?
N17 C16 C15 119.1(6) . . ?
C16 N17 C41 124.6(6) . . ?
C16 N17 C51 120.2(6) . . ?
C41 N17 C51 115.1(6) . . ?
C22 C21 S11 116.7(5) . . ?
C22 C21 H21A 108.1 . . ?
S11 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
S11 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
O22 C22 N23 124.5(7) . . ?
O22 C22 C21 118.6(6) . . ?
N23 C22 C21 116.8(6) . . ?
N23 C24 C25 114.3(6) . . ?
N23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
N23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C27 C25 C24 113.0(9) . . ?
C27 C25 C26 111.2(8) . . ?
C24 C25 C26 109.5(8) . . ?
C27 C25 H25 107.6 . . ?
C24 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N23 C31 C32 113.1(6) . . ?
N23 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N23 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C34 113.8(10) . . ?
C33 C32 C31 113.1(8) . . ?
C34 C32 C31 108.0(8) . . ?
C33 C32 H32 107.2 . . ?
C34 C32 H32 107.2 . . ?
C31 C32 H32 107.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N17 C41 C42 112.6(6) . . ?
N17 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N17 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C43 C42 C44 111.2(9) . . ?
C43 C42 C41 111.3(7) . . ?
C44 C42 C41 106.3(7) . . ?
C43 C42 H42 109.3 . . ?
C44 C42 H42 109.3 . . ?
C41 C42 H42 109.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 N17 114.6(7) . . ?
C52 C51 H51A 108.6 . . ?
N17 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
N17 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C54 C52 C53 111.1(12) . . ?
C54 C52 C51 118.8(11) . . ?
C53 C52 C51 111.6(9) . . ?
C54 C52 H52 104.7 . . ?
C53 C52 H52 104.7 . . ?
C51 C52 H52 104.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 N23 C31 117.8(6) . . ?
C22 N23 C24 125.2(6) . . ?
C31 N23 C24 117.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         2.503
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.185
####################################################################### 
# 
# 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_exp_29
_database_code_depnum_ccdc_archive 'CCDC 1009939'
_audit_update_record             
;
2014-06-24 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_audit_creation_date             2014-06-18
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H72 N4 O4 Pd S4, 2(N O3)'
_chemical_formula_sum            'C36 H72 N6 O10 Pd S4'
_chemical_formula_weight         983.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         c18h36ns24o8pdcl
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'
Pd Pd 0.1215 3.9337 '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'

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

_cell_length_a                   7.3801(7)
_cell_length_b                   11.9176(13)
_cell_length_c                   14.8102(14)
_cell_angle_alpha                107.383(9)
_cell_angle_beta                 90.550(8)
_cell_angle_gamma                90.063(8)
_cell_volume                     1243.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8110
_cell_measurement_theta_min      3.8740
_exptl_absorpt_coefficient_mu    5.023
_exptl_absorpt_correction_T_max  0.377
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.5482
_exptl_crystal_size_mid          0.2102
_exptl_crystal_size_min          0.0938
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6637
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.27
_diffrn_reflns_theta_min         3.13
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3200
_diffrn_measured_fraction_theta_full 0.9835
_diffrn_measured_fraction_theta_max 0.9461
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   28.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega   31.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   10.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega -155.00   30.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -30.0000  -60.0000 185

#__ type_ start__ end____ width___ exp.time_
  5 omega -100.00  -37.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  126.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
  6 omega -157.00 -122.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega -155.00  -99.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289 -126.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega -132.00 -100.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7289  -95.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   97.00  154.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   77.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   -1.00   68.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289  -30.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 11 omega  119.00  149.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289  126.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega    7.00   62.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7289   77.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   12.00   71.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 14 omega   25.00   71.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00  102.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -116.0000  -86.0000 60

#__ type_ start__ end____ width___ exp.time_
 16 omega   10.00   69.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -25.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
 17 omega   34.00   62.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 18 omega   15.00   65.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 19 omega   24.00  109.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -77.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 20 omega  122.00  151.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 21 omega   58.00  154.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577   50.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
 22 omega   47.00   72.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  178.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega  113.00  141.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 24 omega   43.00   77.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  110.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577 -112.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 26 omega   18.00   69.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -38.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
 27 omega   39.00  108.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -92.0000   30.0000 69

#__ type_ start__ end____ width___ exp.time_
 28 omega   62.00  158.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -77.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
 29 omega    9.00  151.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      109.4577  -12.0000   30.0000 142
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Titan'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0238277000
_diffrn_orient_matrix_UB_12      -0.0567655000
_diffrn_orient_matrix_UB_13      0.0801507000
_diffrn_orient_matrix_UB_21      -0.0295570000
_diffrn_orient_matrix_UB_22      -0.1225283000
_diffrn_orient_matrix_UB_23      -0.0715384000
_diffrn_orient_matrix_UB_31      0.2052774000
_diffrn_orient_matrix_UB_32      -0.0104962000
_diffrn_orient_matrix_UB_33      -0.0184463000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3983
_reflns_number_total             4525
_reflns_odcompleteness_completeness 98.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.244
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0010(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1888P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2306
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C41(H41), C24(H24), C51(H51)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C13(H13A,H13B), C21(H21A,H21B), C12(H12A,H12B)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.0000 0.5000 0.0646(3) Uani 1 2 d S . P . .
S14 S 0.21161(15) 0.06789(12) 0.54583(9) 0.0701(4) Uani 1 1 d . . . . .
S11 S 0.44753(16) 0.03625(11) 0.35603(9) 0.0686(3) Uani 1 1 d . . . . .
O16 O 0.1668(6) 0.0220(4) 0.7177(3) 0.0862(10) Uani 1 1 d . . . . .
C15 C 0.2187(8) 0.1830(5) 0.6574(4) 0.0786(13) Uani 1 1 d . . . . .
H15A H 0.3372 0.2203 0.6670 0.094 Uiso 1 1 calc R U . . .
H15B H 0.1288 0.2423 0.6574 0.094 Uiso 1 1 calc R U . . .
C13 C 0.1707(8) 0.1596(6) 0.4678(5) 0.0851(15) Uani 1 1 d . . . . .
H13A H 0.0454 0.1849 0.4717 0.102 Uiso 1 1 calc R U . . .
H13B H 0.2480 0.2288 0.4861 0.102 Uiso 1 1 calc R U . . .
C16 C 0.1807(7) 0.1299(5) 0.7356(4) 0.0772(13) Uani 1 1 d . . . . .
N23 N 0.6375(7) 0.3143(5) 0.2881(4) 0.0844(13) Uani 1 1 d . . . . .
N17 N 0.1655(10) 0.2025(6) 0.8230(4) 0.1004(16) Uani 1 1 d . . . . .
C21 C 0.5698(7) 0.1725(5) 0.3743(4) 0.0759(12) Uani 1 1 d . . . . .
H21A H 0.5276 0.2299 0.4314 0.091 Uiso 1 1 calc R U . . .
H21B H 0.6979 0.1596 0.3823 0.091 Uiso 1 1 calc R U . . .
C12 C 0.2127(7) 0.0859(6) 0.3694(5) 0.0821(15) Uani 1 1 d . . . . .
H12A H 0.1883 0.1312 0.3260 0.099 Uiso 1 1 calc R U . . .
H12B H 0.1330 0.0179 0.3523 0.099 Uiso 1 1 calc R U . . .
N3 N 0.7326(7) 0.2751(5) 0.6178(5) 0.0923(14) Uani 1 1 d . . . . .
C22 C 0.5413(8) 0.2198(5) 0.2892(4) 0.0805(13) Uani 1 1 d . . . . .
C31 C 0.7756(10) 0.3702(6) 0.3612(6) 0.0949(18) Uani 1 1 d . . . . .
H31 H 0.7750 0.3287 0.4093 0.114 Uiso 1 1 calc R U . . .
C41 C 0.1774(16) 0.3327(8) 0.8456(6) 0.123(3) Uani 1 1 d . . . . .
H41 H 0.2178 0.3498 0.7882 0.148 Uiso 1 1 calc R U . . .
C24 C 0.6091(11) 0.3668(7) 0.2093(6) 0.0981(19) Uani 1 1 d . . . . .
H24 H 0.6888 0.4357 0.2222 0.118 Uiso 1 1 calc R U . . .
C51 C 0.1207(18) 0.1552(9) 0.9025(6) 0.130(3) Uani 1 1 d . . . . .
H51 H 0.1118 0.2229 0.9594 0.156 Uiso 1 1 calc R U . . .
C25 C 0.4189(12) 0.4097(10) 0.2060(8) 0.125(3) Uani 1 1 d . . . . .
H25A H 0.3401 0.3440 0.1785 0.188 Uiso 1 1 calc R U . . .
H25B H 0.4149 0.4628 0.1684 0.188 Uiso 1 1 calc R U . . .
H25C H 0.3800 0.4498 0.2691 0.188 Uiso 1 1 calc R U . . .
O22 O 0.4307(7) 0.1711(5) 0.2281(4) 0.0999(14) Uani 1 1 d . . . . .
O4 O 0.5753(7) 0.2945(7) 0.6033(5) 0.137(2) Uani 1 1 d . . . . .
O3 O 0.8544(9) 0.3288(8) 0.5950(8) 0.161(3) Uani 1 1 d . . . . .
C26 C 0.6702(16) 0.2807(9) 0.1160(7) 0.125(3) Uani 1 1 d . . . . .
H26A H 0.7901 0.2534 0.1237 0.188 Uiso 1 1 calc R U . . .
H26B H 0.6707 0.3195 0.0678 0.188 Uiso 1 1 calc R U . . .
H26C H 0.5883 0.2149 0.0980 0.188 Uiso 1 1 calc R U . . .
C32 C 0.7349(16) 0.4991(8) 0.4101(9) 0.138(4) Uani 1 1 d . . . . .
H32A H 0.7604 0.5444 0.3679 0.206 Uiso 1 1 calc R U . . .
H32B H 0.8091 0.5267 0.4660 0.206 Uiso 1 1 calc R U . . .
H32C H 0.6094 0.5075 0.4273 0.206 Uiso 1 1 calc R U . . .
O5 O 0.7739(12) 0.1952(8) 0.6464(10) 0.191(5) Uani 1 1 d . . . . .
C33 C 0.9668(12) 0.3555(11) 0.3156(9) 0.140(4) Uani 1 1 d . . . . .
H33A H 0.9860 0.2743 0.2813 0.211 Uiso 1 1 calc R U . . .
H33B H 1.0577 0.3810 0.3643 0.211 Uiso 1 1 calc R U . . .
H33C H 0.9747 0.4022 0.2730 0.211 Uiso 1 1 calc R U . . .
C52 C 0.277(2) 0.0789(12) 0.9199(9) 0.164(5) Uani 1 1 d . . . . .
H52A H 0.2694 0.0019 0.8751 0.247 Uiso 1 1 calc R U . . .
H52B H 0.2699 0.0727 0.9829 0.247 Uiso 1 1 calc R U . . .
H52C H 0.3910 0.1145 0.9127 0.247 Uiso 1 1 calc R U . . .
C53 C -0.062(2) 0.0934(12) 0.8890(9) 0.170(6) Uani 1 1 d . . . . .
H53A H -0.1457 0.1347 0.8605 0.255 Uiso 1 1 calc R U . . .
H53B H -0.1071 0.0923 0.9493 0.255 Uiso 1 1 calc R U . . .
H53C H -0.0488 0.0142 0.8486 0.255 Uiso 1 1 calc R U . . .
C42 C 0.321(2) 0.3819(10) 0.9220(10) 0.181(7) Uani 1 1 d . . . . .
H42A H 0.2833 0.3695 0.9802 0.272 Uiso 1 1 calc R U . . .
H42B H 0.3360 0.4646 0.9311 0.272 Uiso 1 1 calc R U . . .
H42C H 0.4339 0.3425 0.9027 0.272 Uiso 1 1 calc R U . . .
C43 C -0.006(2) 0.3943(11) 0.8728(11) 0.184(6) Uani 1 1 d . . . . .
H43A H -0.0895 0.3678 0.8206 0.276 Uiso 1 1 calc R U . . .
H43B H 0.0104 0.4778 0.8878 0.276 Uiso 1 1 calc R U . . .
H43C H -0.0531 0.3757 0.9268 0.276 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S14 2.3127(12) 2_656 ?
Pd1 S14 2.3127(12) . ?
Pd1 S11 2.3275(13) 2_656 ?
Pd1 S11 2.3276(13) . ?
S14 C15 1.805(6) . ?
S14 C13 1.836(6) . ?
S11 C21 1.803(5) . ?
S11 C12 1.826(6) . ?
O16 C16 1.237(7) . ?
C15 C16 1.505(9) . ?
C13 C12 1.495(9) . ?
C16 N17 1.331(9) . ?
N23 C22 1.334(8) . ?
N23 C31 1.484(9) . ?
N23 C24 1.493(9) . ?
N17 C41 1.489(11) . ?
N17 C51 1.488(10) . ?
C21 C22 1.539(8) . ?
N3 O4 1.213(8) . ?
N3 O3 1.210(9) . ?
N3 O5 1.192(9) . ?
C22 O22 1.223(8) . ?
C31 C32 1.522(12) . ?
C31 C33 1.559(14) . ?
C41 C42 1.524(15) . ?
C41 C43 1.539(17) . ?
C24 C25 1.500(11) . ?
C24 C26 1.527(12) . ?
C51 C52 1.539(16) . ?
C51 C53 1.518(16) . ?

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
S14 Pd1 S14 180.0 2_656 . ?
S14 Pd1 S11 88.78(5) 2_656 2_656 ?
S14 Pd1 S11 91.22(5) . 2_656 ?
S14 Pd1 S11 91.22(5) 2_656 . ?
S14 Pd1 S11 88.78(5) . . ?
S11 Pd1 S11 180.00(6) 2_656 . ?
C15 S14 Pd1 110.74(19) . . ?
C15 S14 C13 98.4(3) . . ?
C13 S14 Pd1 100.61(19) . . ?
C21 S11 Pd1 100.9(2) . . ?
C21 S11 C12 102.1(3) . . ?
C12 S11 Pd1 101.2(2) . . ?
C16 C15 S14 108.7(4) . . ?
C12 C13 S14 107.0(4) . . ?
O16 C16 C15 120.0(6) . . ?
O16 C16 N17 122.2(6) . . ?
N17 C16 C15 117.8(6) . . ?
C22 N23 C31 123.2(5) . . ?
C22 N23 C24 119.4(6) . . ?
C31 N23 C24 117.4(5) . . ?
C16 N17 C41 122.9(6) . . ?
C16 N17 C51 120.1(6) . . ?
C51 N17 C41 116.8(7) . . ?
C22 C21 S11 110.3(4) . . ?
C13 C12 S11 112.9(4) . . ?
O3 N3 O4 121.1(8) . . ?
O5 N3 O4 121.3(8) . . ?
O5 N3 O3 117.2(7) . . ?
N23 C22 C21 117.3(5) . . ?
O22 C22 N23 123.8(6) . . ?
O22 C22 C21 118.9(5) . . ?
N23 C31 C32 112.2(6) . . ?
N23 C31 C33 109.5(7) . . ?
C32 C31 C33 110.9(8) . . ?
N17 C41 C42 110.4(8) . . ?
N17 C41 C43 113.2(10) . . ?
C42 C41 C43 111.4(10) . . ?
N23 C24 C25 112.1(7) . . ?
N23 C24 C26 110.0(6) . . ?
C25 C24 C26 113.6(8) . . ?
N17 C51 C52 110.0(9) . . ?
N17 C51 C53 112.5(9) . . ?
C53 C51 C52 113.6(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.097 0.187 0.119 11.8 0.0 ?
2 -0.097 0.813 0.881 11.8 0.6 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 7 0 0.0526 -0.0021 7.0055 0.0042 -0.3974 -0.8586 -0.0740
-5 2 1 0.3538 -4.9984 2.0031 0.9959 -0.1530 -0.1689 -1.0655
4 4 -1 0.1413 3.9969 4.0020 -0.9934 -0.2116 -0.5374 0.7968
4 -2 -1 0.1514 3.9987 -2.0027 -0.9970 0.1291 0.1985 0.8603
0 2 -10 0.1051 -0.0051 2.0049 -10.0021 -0.9156 0.4700 0.1624
0 -2 10 0.1051 0.0051 -2.0049 10.0021 0.9156 -0.4700 -0.1624
5 -1 2 0.1395 4.9994 -1.0033 2.0057 0.3368 -0.1683 0.9998
-3 -1 7 0.2603 -2.9955 -1.0020 6.9984 0.5464 -0.2893 -0.7335
0 -8 1 0.0429 0.0029 -8.0066 0.9956 0.5344 0.9097 0.0663
-2 3 6 0.2020 -1.9975 3.0011 6.0015 0.2631 -0.7380 -0.5522
0 8 -1 0.0509 -0.0029 8.0066 -0.9956 -0.5344 -0.9097 -0.0663
0 -8 4 0.0639 0.0042 -8.0076 3.9966 0.7750 0.6951 0.0112
0 7 -6 0.0820 -0.0048 7.0075 -5.9978 -0.8786 -0.4294 0.0361
0 -3 -8 0.0981 -0.0027 -2.9997 -8.0045 -0.4713 0.9403 0.1786
0 3 8 0.0987 0.0027 2.9997 8.0045 0.4713 -0.9403 -0.1786

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-4
