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


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

_publ_contact_author_name        'Pilar Souza'
_publ_contact_author_address     
;Departamento de Quimica Inorganica
Facultad de Ciencias
Campus de Cantoblanco
C/ Fco. Tomas y Valiente 7
28049 Madrid
;
_publ_contact_author_email       pilar.souza@uam.es
_publ_contact_author_phone       '+34 914975146'
_publ_contact_author_fax         '+34 914974833'
loop_
_publ_author_name
_publ_author_address
'Ana Matesanz'
;Departamento de Quimica Inorganica
Facultad de Ciencias
Campus de Cantoblanco
C/ Fco. Tomas y Valiente 7
28049 Madrid
;
'Josefina Perles'
;Departamento de Quimica Inorganica
Facultad de Ciencias
Campus de Cantoblanco
C/ Fco. Tomas y Valiente 7
28049 Madrid
;
'Pilar Souza'
;Servicio Interdepartamental de Investigacion
Facultad de Ciencias
Campus de Cantoblanco
C/ Fco. Tomas y Valiente 7
28049 Madrid
;

data_00236
_database_code_depnum_ccdc_archive 'CCDC 879640'
#TrackingRef '- 2a4rev.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H50 N9 O P Pd S2'
_chemical_melting_point          ?

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         862.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

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

_cell_length_a                   10.7402(7)
_cell_length_b                   11.8911(7)
_cell_length_c                   17.4118(12)
_cell_angle_alpha                81.039(4)
_cell_angle_beta                 89.542(4)
_cell_angle_gamma                70.946(3)
_cell_volume                     2074.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.2285
_cell_measurement_theta_max      28.1035
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9116
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49659
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         26.40
_reflns_number_total             8437
_reflns_number_gt                6692
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
The reported restraints are used to parametrise the angles and distances in
the disordered ethanol solvent molecule and the disordered cyclohexyl ring
;

_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^)+(0.0709P)^2^+3.4829P] 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    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8437
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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 0.82087(3) 0.61396(3) 0.707587(17) 0.01979(11) Uani 1 1 d . . .
P1 P 0.82763(10) 0.72713(10) 0.79824(6) 0.0226(2) Uani 1 1 d . . .
S1 S 1.04009(10) 0.52489(10) 0.70860(6) 0.0287(2) Uani 1 1 d . . .
S2 S 0.33903(12) 1.01350(14) 0.85868(9) 0.0495(4) Uani 1 1 d . . .
C1 C 1.0363(4) 0.4367(4) 0.6358(2) 0.0252(9) Uani 1 1 d . . .
C2 C 0.7056(4) 0.5238(4) 0.5945(3) 0.0291(10) Uani 1 1 d . . .
C3 C 0.5964(4) 0.6115(4) 0.6265(2) 0.0250(9) Uani 1 1 d . . .
C4 C 0.4188(4) 0.7329(3) 0.6524(2) 0.0215(8) Uani 1 1 d . . .
C5 C 0.2777(4) 0.8005(4) 0.6514(2) 0.0233(8) Uani 1 1 d . . .
C6 C 0.2406(4) 0.9848(4) 0.7953(3) 0.0272(9) Uani 1 1 d . . .
C7 C 1.1752(4) 0.2835(4) 0.5623(2) 0.0285(10) Uani 1 1 d . . .
H7 H 1.1314 0.3318 0.5117 0.034 Uiso 1 1 calc R . .
C8 C 1.3222(4) 0.2307(4) 0.5515(3) 0.0327(10) Uani 1 1 d . . .
H8A H 1.3581 0.2970 0.5350 0.039 Uiso 1 1 calc R . .
H8B H 1.3670 0.1854 0.6018 0.039 Uiso 1 1 calc R . .
C9 C 1.3509(4) 0.1475(4) 0.4914(3) 0.0342(11) Uani 1 1 d . . .
H9A H 1.3126 0.1940 0.4400 0.041 Uiso 1 1 calc R . .
H9B H 1.4474 0.1124 0.4872 0.041 Uiso 1 1 calc R . .
C10 C 1.2938(4) 0.0480(4) 0.5133(3) 0.0366(11) Uani 1 1 d . . .
H10A H 1.3379 -0.0032 0.5623 0.044 Uiso 1 1 calc R . .
H10B H 1.3094 -0.0030 0.4720 0.044 Uiso 1 1 calc R . .
C11 C 1.1460(5) 0.1005(4) 0.5239(3) 0.0398(12) Uani 1 1 d . . .
H11A H 1.1013 0.1467 0.4738 0.048 Uiso 1 1 calc R . .
H11B H 1.1101 0.0340 0.5398 0.048 Uiso 1 1 calc R . .
C12 C 1.1182(4) 0.1829(4) 0.5853(3) 0.0339(10) Uani 1 1 d . . .
H12A H 1.0219 0.2174 0.5904 0.041 Uiso 1 1 calc R . .
H12B H 1.1581 0.1358 0.6363 0.041 Uiso 1 1 calc R . .
C13 C 0.6868(5) 0.4528(5) 0.5357(4) 0.0517(16) Uani 1 1 d . . .
H13A H 0.6967 0.4932 0.4837 0.078 Uiso 1 1 calc R . .
H13B H 0.5983 0.4460 0.5389 0.078 Uiso 1 1 calc R . .
H13C H 0.7529 0.3720 0.5456 0.078 Uiso 1 1 calc R . .
C14 C 0.1923(4) 0.7752(4) 0.5936(3) 0.0339(11) Uani 1 1 d . . .
H14A H 0.1898 0.6931 0.6087 0.051 Uiso 1 1 calc R . .
H14B H 0.2284 0.7829 0.5419 0.051 Uiso 1 1 calc R . .
H14C H 0.1028 0.8329 0.5922 0.051 Uiso 1 1 calc R . .
C15 C 0.0286(4) 1.1175(5) 0.8368(3) 0.0399(12) Uani 1 1 d . . .
H15 H 0.0853 1.1297 0.8778 0.048 Uiso 1 1 calc R . .
C16 C -0.0424(8) 1.2329(5) 0.7899(4) 0.079(3) Uani 1 1 d . . .
H16A H -0.0932 1.2194 0.7471 0.095 Uiso 1 1 calc R . .
H16B H 0.0219 1.2701 0.7662 0.095 Uiso 1 1 calc R . .
C17 C -0.1368(7) 1.3200(5) 0.8369(4) 0.074(2) Uani 1 1 d . . .
H17A H -0.0847 1.3428 0.8748 0.089 Uiso 1 1 calc R . .
H17B H -0.1870 1.3943 0.8013 0.089 Uiso 1 1 calc R . .
C18 C -0.2274(6) 1.2703(5) 0.8780(4) 0.0599(17) Uani 1 1 d . . .
H18A H -0.2934 1.2668 0.8399 0.072 Uiso 1 1 calc R . .
H18B H -0.2749 1.3256 0.9135 0.072 Uiso 1 1 calc R . .
C19 C -0.1680(8) 1.1494(6) 0.9237(5) 0.084(3) Uani 1 1 d . . .
H19A H -0.2389 1.1171 0.9422 0.101 Uiso 1 1 calc R . .
H19B H -0.1189 1.1553 0.9699 0.101 Uiso 1 1 calc R . .
C20 C -0.0740(7) 1.0618(5) 0.8762(4) 0.068(2) Uani 1 1 d . . .
H20A H -0.1254 1.0436 0.8357 0.082 Uiso 1 1 calc R . .
H20B H -0.0271 0.9853 0.9108 0.082 Uiso 1 1 calc R . .
C21 C 0.7135(4) 0.7285(4) 0.8751(2) 0.0296(10) Uani 1 1 d . . .
C22 C 0.6312(4) 0.6601(4) 0.8772(3) 0.0322(10) Uani 1 1 d . . .
H22 H 0.6345 0.6115 0.8383 0.039 Uiso 1 1 calc R . .
C23 C 0.5432(5) 0.6627(6) 0.9366(3) 0.0461(14) Uani 1 1 d . . .
H23 H 0.4860 0.6161 0.9381 0.055 Uiso 1 1 calc R . .
C24 C 0.5393(5) 0.7322(6) 0.9928(3) 0.0579(17) Uani 1 1 d . . .
H24 H 0.4787 0.7343 1.0330 0.069 Uiso 1 1 calc R . .
C25 C 0.6222(5) 0.7990(6) 0.9914(3) 0.0564(17) Uani 1 1 d . . .
H25 H 0.6196 0.8457 1.0314 0.068 Uiso 1 1 calc R . .
C26 C 0.7101(5) 0.7992(5) 0.9322(3) 0.0414(12) Uani 1 1 d . . .
H26 H 0.7665 0.8466 0.9309 0.050 Uiso 1 1 calc R . .
C27 C 0.7894(4) 0.8814(4) 0.7494(3) 0.0282(9) Uani 1 1 d . . .
C28 C 0.6690(5) 0.9684(4) 0.7567(3) 0.0387(12) Uani 1 1 d . . .
H28 H 0.6067 0.9502 0.7912 0.046 Uiso 1 1 calc R . .
C29 C 0.6411(6) 1.0825(5) 0.7129(4) 0.0544(16) Uani 1 1 d . . .
H29 H 0.5590 1.1428 0.7176 0.065 Uiso 1 1 calc R . .
C30 C 0.7302(6) 1.1091(5) 0.6630(4) 0.0552(16) Uani 1 1 d . . .
H30 H 0.7096 1.1877 0.6336 0.066 Uiso 1 1 calc R . .
C31 C 0.8493(6) 1.0231(5) 0.6550(3) 0.0447(13) Uani 1 1 d . . .
H31 H 0.9111 1.0420 0.6204 0.054 Uiso 1 1 calc R . .
C32 C 0.8783(5) 0.9089(4) 0.6977(3) 0.0331(10) Uani 1 1 d . . .
H32 H 0.9598 0.8487 0.6917 0.040 Uiso 1 1 calc R . .
C33 C 0.9854(4) 0.6813(4) 0.8523(2) 0.0259(9) Uani 1 1 d . . .
C34 C 1.0253(4) 0.5685(4) 0.8966(3) 0.0329(10) Uani 1 1 d . . .
H34 H 0.9711 0.5193 0.8973 0.039 Uiso 1 1 calc R . .
C35 C 1.1427(4) 0.5258(5) 0.9401(3) 0.0389(11) Uani 1 1 d . . .
H35 H 1.1687 0.4476 0.9706 0.047 Uiso 1 1 calc R . .
C36 C 1.2210(5) 0.5950(6) 0.9394(3) 0.0516(15) Uani 1 1 d . . .
H36 H 1.3023 0.5650 0.9690 0.062 Uiso 1 1 calc R . .
C37 C 1.1835(5) 0.7079(6) 0.8962(4) 0.0596(17) Uani 1 1 d . . .
H37 H 1.2380 0.7567 0.8964 0.072 Uiso 1 1 calc R . .
C38 C 1.0649(5) 0.7515(5) 0.8519(3) 0.0436(12) Uani 1 1 d . . .
H38 H 1.0392 0.8297 0.8214 0.052 Uiso 1 1 calc R . .
C40A C 0.3848(8) 0.3433(7) 0.7970(4) 0.0266(18) Uani 0.563(7) 1 d P . .
H40A H 0.3096 0.3756 0.8287 0.040 Uiso 0.563(7) 1 calc PR . .
H40B H 0.4070 0.4101 0.7664 0.040 Uiso 0.563(7) 1 calc PR . .
H40C H 0.4608 0.2919 0.8310 0.040 Uiso 0.563(7) 1 calc PR . .
C40B C 0.4184(10) 0.4376(10) 0.7491(5) 0.028(2) Uani 0.437(7) 1 d P . .
H40D H 0.5123 0.4270 0.7557 0.042 Uiso 0.437(7) 1 calc PR . .
H40E H 0.3970 0.3752 0.7851 0.042 Uiso 0.437(7) 1 calc PR . .
H40F H 0.3656 0.5174 0.7600 0.042 Uiso 0.437(7) 1 calc PR . .
N1 N 1.1544(3) 0.3636(3) 0.6201(2) 0.0306(8) Uani 1 1 d . . .
H1 H 1.2240 0.3639 0.6463 0.037 Uiso 1 1 calc R . .
N2 N 0.9309(3) 0.4371(3) 0.5988(2) 0.0252(8) Uani 1 1 d . . .
N3 N 0.8184(3) 0.5145(3) 0.62338(19) 0.0211(7) Uani 1 1 d . . .
N4 N 0.6239(3) 0.6668(3) 0.68217(19) 0.0216(7) Uani 1 1 d . . .
N5 N 0.5093(3) 0.7462(3) 0.69954(19) 0.0209(7) Uani 1 1 d . . .
N6 N 0.4683(3) 0.6490(3) 0.6057(2) 0.0288(8) Uani 1 1 d . . .
N7 N 0.2205(3) 0.8794(3) 0.6946(2) 0.0240(7) Uani 1 1 d . . .
N8 N 0.2979(3) 0.9055(3) 0.7471(2) 0.0243(7) Uani 1 1 d . . .
H8 H 0.3841 0.8708 0.7494 0.029 Uiso 1 1 calc R . .
N9 N 0.1110(3) 1.0336(3) 0.7886(2) 0.0293(8) Uani 1 1 d . . .
H9 H 0.0702 1.0140 0.7518 0.035 Uiso 1 1 calc R . .
O1A O 0.3516(5) 0.2746(4) 0.7462(3) 0.0237(13) Uani 0.563(7) 1 d P . .
H1A H 0.3443 0.2115 0.7721 0.036 Uiso 0.563(7) 1 calc PR . .
O1B O 0.3904(9) 0.4282(9) 0.6731(6) 0.059(3) Uani 0.437(7) 1 d P . .
H1B H 0.3934 0.4896 0.6429 0.089 Uiso 0.437(7) 1 calc PR . .

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 0.01198(16) 0.02125(17) 0.02491(17) -0.00846(12) 0.00251(11) -0.00169(11)
P1 0.0123(5) 0.0271(5) 0.0290(5) -0.0116(4) 0.0015(4) -0.0041(4)
S1 0.0130(5) 0.0380(6) 0.0336(6) -0.0165(5) 0.0026(4) -0.0016(4)
S2 0.0224(6) 0.0663(9) 0.0601(8) -0.0442(7) -0.0059(6) 0.0006(6)
C1 0.0175(19) 0.027(2) 0.026(2) -0.0077(17) 0.0043(16) 0.0007(16)
C2 0.0150(19) 0.031(2) 0.038(2) -0.0184(19) 0.0005(17) 0.0032(16)
C3 0.0183(19) 0.024(2) 0.032(2) -0.0131(17) 0.0013(16) -0.0012(16)
C4 0.0151(18) 0.0196(19) 0.030(2) -0.0105(16) 0.0028(15) -0.0030(15)
C5 0.0134(18) 0.023(2) 0.033(2) -0.0113(17) 0.0002(16) -0.0023(15)
C6 0.023(2) 0.026(2) 0.033(2) -0.0130(18) 0.0047(17) -0.0045(17)
C7 0.018(2) 0.034(2) 0.025(2) -0.0076(18) 0.0003(16) 0.0052(17)
C8 0.018(2) 0.041(3) 0.030(2) -0.012(2) 0.0060(17) 0.0055(18)
C9 0.024(2) 0.038(3) 0.031(2) -0.010(2) 0.0092(18) 0.0042(19)
C10 0.026(2) 0.035(3) 0.039(3) -0.011(2) 0.0040(19) 0.0061(19)
C11 0.025(2) 0.032(3) 0.059(3) -0.015(2) 0.005(2) 0.0003(19)
C12 0.021(2) 0.034(2) 0.038(2) -0.008(2) 0.0103(18) 0.0034(18)
C13 0.021(2) 0.056(3) 0.075(4) -0.050(3) -0.010(2) 0.010(2)
C14 0.016(2) 0.037(3) 0.048(3) -0.025(2) -0.0017(19) 0.0002(17)
C15 0.016(2) 0.049(3) 0.053(3) -0.033(2) 0.002(2) 0.0023(19)
C16 0.110(6) 0.029(3) 0.072(4) -0.004(3) 0.063(4) 0.009(3)
C17 0.090(5) 0.029(3) 0.086(5) -0.011(3) 0.061(4) 0.004(3)
C18 0.040(3) 0.041(3) 0.093(5) -0.024(3) 0.035(3) 0.000(2)
C19 0.085(5) 0.055(4) 0.094(5) -0.005(4) 0.057(4) -0.003(4)
C20 0.073(4) 0.040(3) 0.075(4) -0.002(3) 0.042(4) -0.002(3)
C21 0.0161(19) 0.041(3) 0.027(2) -0.0131(19) 0.0037(16) -0.0002(17)
C22 0.016(2) 0.047(3) 0.031(2) -0.006(2) -0.0015(17) -0.0076(19)
C23 0.018(2) 0.077(4) 0.039(3) -0.003(3) 0.002(2) -0.014(2)
C24 0.025(3) 0.098(5) 0.039(3) -0.011(3) 0.015(2) -0.004(3)
C25 0.036(3) 0.084(4) 0.039(3) -0.032(3) 0.009(2) 0.004(3)
C26 0.027(2) 0.056(3) 0.040(3) -0.024(2) 0.003(2) -0.005(2)
C27 0.023(2) 0.025(2) 0.038(2) -0.0124(18) -0.0049(18) -0.0059(17)
C28 0.027(2) 0.036(3) 0.052(3) -0.023(2) -0.006(2) -0.002(2)
C29 0.044(3) 0.031(3) 0.078(4) -0.024(3) -0.021(3) 0.010(2)
C30 0.065(4) 0.025(3) 0.073(4) -0.002(3) -0.016(3) -0.013(3)
C31 0.050(3) 0.035(3) 0.053(3) -0.007(2) -0.009(3) -0.018(2)
C32 0.031(2) 0.028(2) 0.040(3) -0.009(2) -0.006(2) -0.0084(19)
C33 0.0152(19) 0.035(2) 0.029(2) -0.0120(18) 0.0020(16) -0.0070(17)
C34 0.018(2) 0.043(3) 0.036(2) -0.011(2) 0.0023(18) -0.0065(19)
C35 0.024(2) 0.052(3) 0.033(2) -0.002(2) 0.0010(19) -0.004(2)
C36 0.022(2) 0.079(4) 0.048(3) 0.009(3) -0.008(2) -0.017(3)
C37 0.033(3) 0.084(5) 0.066(4) 0.012(3) -0.016(3) -0.037(3)
C38 0.031(3) 0.051(3) 0.049(3) 0.005(2) -0.009(2) -0.020(2)
C40A 0.022(4) 0.034(4) 0.028(4) -0.016(3) 0.001(3) -0.010(3)
C40B 0.021(5) 0.041(6) 0.023(5) 0.008(4) -0.012(4) -0.019(4)
N1 0.0144(17) 0.040(2) 0.0314(19) -0.0149(17) 0.0026(14) 0.0030(15)
N2 0.0140(16) 0.0271(18) 0.0298(18) -0.0117(15) 0.0032(14) 0.0030(13)
N3 0.0128(15) 0.0205(17) 0.0249(17) -0.0046(14) 0.0016(13) 0.0017(12)
N4 0.0140(15) 0.0204(17) 0.0275(17) -0.0065(14) 0.0025(13) -0.0007(13)
N5 0.0121(15) 0.0204(17) 0.0282(17) -0.0082(14) 0.0021(13) -0.0009(12)
N6 0.0156(17) 0.0295(19) 0.041(2) -0.0209(16) 0.0003(15) -0.0005(14)
N7 0.0156(16) 0.0254(18) 0.0310(18) -0.0113(15) 0.0009(14) -0.0038(13)
N8 0.0150(16) 0.0282(18) 0.0287(18) -0.0142(15) 0.0027(13) -0.0012(13)
N9 0.0160(17) 0.035(2) 0.038(2) -0.0242(17) 0.0020(15) -0.0016(15)
O1A 0.019(3) 0.022(3) 0.024(3) -0.006(2) -0.005(2) 0.002(2)
O1B 0.045(5) 0.056(6) 0.084(7) -0.023(5) 0.018(5) -0.020(5)

_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 N3 2.027(3) . ?
Pd1 N4 2.031(3) . ?
Pd1 S1 2.2433(10) . ?
Pd1 P1 2.2440(11) . ?
P1 C21 1.807(4) . ?
P1 C27 1.812(5) . ?
P1 C33 1.821(4) . ?
S1 C1 1.775(4) . ?
S2 C6 1.680(4) . ?
C1 N2 1.305(5) . ?
C1 N1 1.337(5) . ?
C2 N3 1.279(5) . ?
C2 C3 1.465(5) . ?
C2 C13 1.479(6) . ?
C3 N6 1.334(5) . ?
C3 N4 1.337(5) . ?
C4 N5 1.340(5) . ?
C4 N6 1.355(5) . ?
C4 C5 1.465(5) . ?
C5 N7 1.288(5) . ?
C5 C14 1.495(6) . ?
C6 N9 1.319(5) . ?
C6 N8 1.354(5) . ?
C7 N1 1.458(6) . ?
C7 C12 1.513(7) . ?
C7 C8 1.519(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.512(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.499(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.525(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.525(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.452(8) . ?
C15 N9 1.467(5) . ?
C15 C20 1.564(8) . ?
C15 H15 1.0000 . ?
C16 C17 1.529(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.428(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.469(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.535(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.380(7) . ?
C21 C26 1.392(7) . ?
C22 C23 1.391(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.386(6) . ?
C27 C32 1.388(7) . ?
C28 C29 1.389(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.373(7) . ?
C33 C38 1.375(6) . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.355(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.366(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40A O1A 1.413(8) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B O1B 1.389(13) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
N1 H1 0.8800 . ?
N2 N3 1.371(4) . ?
N4 N5 1.350(4) . ?
N7 N8 1.376(5) . ?
N8 H8 0.8800 . ?
N9 H9 0.8800 . ?
O1A H1A 0.8400 . ?
O1B H1B 0.8400 . ?

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
N3 Pd1 N4 79.70(13) . . ?
N3 Pd1 S1 84.00(9) . . ?
N4 Pd1 S1 163.69(10) . . ?
N3 Pd1 P1 178.07(10) . . ?
N4 Pd1 P1 101.22(10) . . ?
S1 Pd1 P1 95.06(4) . . ?
C21 P1 C27 107.0(2) . . ?
C21 P1 C33 102.32(19) . . ?
C27 P1 C33 109.1(2) . . ?
C21 P1 Pd1 116.02(16) . . ?
C27 P1 Pd1 107.58(14) . . ?
C33 P1 Pd1 114.45(14) . . ?
C1 S1 Pd1 95.52(13) . . ?
N2 C1 N1 119.4(4) . . ?
N2 C1 S1 126.0(3) . . ?
N1 C1 S1 114.6(3) . . ?
N3 C2 C3 112.9(4) . . ?
N3 C2 C13 123.8(4) . . ?
C3 C2 C13 123.3(4) . . ?
N6 C3 N4 113.0(3) . . ?
N6 C3 C2 128.5(4) . . ?
N4 C3 C2 118.5(4) . . ?
N5 C4 N6 114.3(3) . . ?
N5 C4 C5 123.8(3) . . ?
N6 C4 C5 121.9(4) . . ?
N7 C5 C4 126.8(4) . . ?
N7 C5 C14 117.2(3) . . ?
C4 C5 C14 116.0(3) . . ?
N9 C6 N8 117.0(4) . . ?
N9 C6 S2 125.2(3) . . ?
N8 C6 S2 117.8(3) . . ?
N1 C7 C12 112.3(4) . . ?
N1 C7 C8 108.9(4) . . ?
C12 C7 C8 109.8(4) . . ?
N1 C7 H7 108.6 . . ?
C12 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
C9 C8 C7 111.7(4) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 110.7(4) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.2(4) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 111.0(4) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 109.9(4) . . ?
C7 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C7 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N9 111.1(4) . . ?
C16 C15 C20 108.6(5) . . ?
N9 C15 C20 108.6(4) . . ?
C16 C15 H15 109.5 . . ?
N9 C15 H15 109.5 . . ?
C20 C15 H15 109.5 . . ?
C15 C16 C17 112.7(5) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 113.0(6) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 115.3(5) . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 112.2(6) . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C15 110.7(5) . . ?
C19 C20 H20A 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C26 120.6(4) . . ?
C22 C21 P1 120.4(3) . . ?
C26 C21 P1 119.0(4) . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 118.5(5) . . ?
C21 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C28 C27 C32 119.7(4) . . ?
C28 C27 P1 121.5(4) . . ?
C32 C27 P1 118.4(3) . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.9(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C34 C33 C38 118.8(4) . . ?
C34 C33 P1 116.5(3) . . ?
C38 C33 P1 124.7(4) . . ?
C33 C34 C35 121.0(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.3(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 119.9(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.0(5) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
O1A C40A H40A 109.5 . . ?
O1A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
O1A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O1B C40B H40D 109.5 . . ?
O1B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
O1B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C1 N1 C7 124.2(4) . . ?
C1 N1 H1 117.9 . . ?
C7 N1 H1 117.9 . . ?
C1 N2 N3 111.8(3) . . ?
C2 N3 N2 120.1(3) . . ?
C2 N3 Pd1 117.2(3) . . ?
N2 N3 Pd1 122.7(2) . . ?
C3 N4 N5 107.4(3) . . ?
C3 N4 Pd1 111.7(3) . . ?
N5 N4 Pd1 140.7(3) . . ?
C4 N5 N4 104.1(3) . . ?
C3 N6 C4 101.1(3) . . ?
C5 N7 N8 118.0(3) . . ?
C6 N8 N7 119.5(3) . . ?
C6 N8 H8 120.2 . . ?
N7 N8 H8 120.2 . . ?
C6 N9 C15 126.1(4) . . ?
C6 N9 H9 116.9 . . ?
C15 N9 H9 116.9 . . ?
C40A O1A H1A 109.5 . . ?
C40B O1B H1B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Pd1 P1 C21 166(3) . . . . ?
N4 Pd1 P1 C21 47.78(19) . . . . ?
S1 Pd1 P1 C21 -133.20(16) . . . . ?
N3 Pd1 P1 C27 46(3) . . . . ?
N4 Pd1 P1 C27 -71.92(18) . . . . ?
S1 Pd1 P1 C27 107.10(15) . . . . ?
N3 Pd1 P1 C33 -75(3) . . . . ?
N4 Pd1 P1 C33 166.64(19) . . . . ?
S1 Pd1 P1 C33 -14.33(17) . . . . ?
N3 Pd1 S1 C1 -0.78(17) . . . . ?
N4 Pd1 S1 C1 -2.5(4) . . . . ?
P1 Pd1 S1 C1 -179.09(15) . . . . ?
Pd1 S1 C1 N2 1.1(4) . . . . ?
Pd1 S1 C1 N1 -178.0(3) . . . . ?
N3 C2 C3 N6 175.0(4) . . . . ?
C13 C2 C3 N6 -5.6(8) . . . . ?
N3 C2 C3 N4 -2.5(6) . . . . ?
C13 C2 C3 N4 176.9(5) . . . . ?
N5 C4 C5 N7 -0.8(7) . . . . ?
N6 C4 C5 N7 178.1(4) . . . . ?
N5 C4 C5 C14 178.8(4) . . . . ?
N6 C4 C5 C14 -2.4(6) . . . . ?
N1 C7 C8 C9 -179.3(4) . . . . ?
C12 C7 C8 C9 57.3(5) . . . . ?
C7 C8 C9 C10 -57.1(5) . . . . ?
C8 C9 C10 C11 56.4(5) . . . . ?
C9 C10 C11 C12 -57.5(5) . . . . ?
N1 C7 C12 C11 -178.5(3) . . . . ?
C8 C7 C12 C11 -57.2(5) . . . . ?
C10 C11 C12 C7 58.0(5) . . . . ?
N9 C15 C16 C17 176.0(6) . . . . ?
C20 C15 C16 C17 56.7(9) . . . . ?
C15 C16 C17 C18 -54.4(10) . . . . ?
C16 C17 C18 C19 49.1(10) . . . . ?
C17 C18 C19 C20 -49.1(10) . . . . ?
C18 C19 C20 C15 51.4(10) . . . . ?
C16 C15 C20 C19 -55.9(8) . . . . ?
N9 C15 C20 C19 -176.8(6) . . . . ?
C27 P1 C21 C22 121.8(4) . . . . ?
C33 P1 C21 C22 -123.5(4) . . . . ?
Pd1 P1 C21 C22 1.8(4) . . . . ?
C27 P1 C21 C26 -58.4(4) . . . . ?
C33 P1 C21 C26 56.3(4) . . . . ?
Pd1 P1 C21 C26 -178.4(3) . . . . ?
C26 C21 C22 C23 0.6(7) . . . . ?
P1 C21 C22 C23 -179.6(4) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C22 C23 C24 C25 -0.5(8) . . . . ?
C23 C24 C25 C26 1.2(9) . . . . ?
C22 C21 C26 C25 0.2(7) . . . . ?
P1 C21 C26 C25 -179.7(4) . . . . ?
C24 C25 C26 C21 -1.0(8) . . . . ?
C21 P1 C27 C28 -18.6(4) . . . . ?
C33 P1 C27 C28 -128.6(4) . . . . ?
Pd1 P1 C27 C28 106.7(4) . . . . ?
C21 P1 C27 C32 167.9(3) . . . . ?
C33 P1 C27 C32 57.9(4) . . . . ?
Pd1 P1 C27 C32 -66.8(3) . . . . ?
C32 C27 C28 C29 -1.2(7) . . . . ?
P1 C27 C28 C29 -174.7(4) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C30 C31 C32 C27 -1.2(7) . . . . ?
C28 C27 C32 C31 1.7(7) . . . . ?
P1 C27 C32 C31 175.4(4) . . . . ?
C21 P1 C33 C34 63.1(4) . . . . ?
C27 P1 C33 C34 176.2(3) . . . . ?
Pd1 P1 C33 C34 -63.2(4) . . . . ?
C21 P1 C33 C38 -116.4(4) . . . . ?
C27 P1 C33 C38 -3.3(5) . . . . ?
Pd1 P1 C33 C38 117.3(4) . . . . ?
C38 C33 C34 C35 0.0(7) . . . . ?
P1 C33 C34 C35 -179.5(4) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C34 C35 C36 C37 0.7(9) . . . . ?
C35 C36 C37 C38 -0.9(10) . . . . ?
C34 C33 C38 C37 -0.2(8) . . . . ?
P1 C33 C38 C37 179.3(5) . . . . ?
C36 C37 C38 C33 0.7(10) . . . . ?
N2 C1 N1 C7 1.1(7) . . . . ?
S1 C1 N1 C7 -179.8(3) . . . . ?
C12 C7 N1 C1 -67.4(5) . . . . ?
C8 C7 N1 C1 170.8(4) . . . . ?
N1 C1 N2 N3 178.3(4) . . . . ?
S1 C1 N2 N3 -0.7(5) . . . . ?
C3 C2 N3 N2 -179.2(4) . . . . ?
C13 C2 N3 N2 1.4(7) . . . . ?
C3 C2 N3 Pd1 2.6(5) . . . . ?
C13 C2 N3 Pd1 -176.8(4) . . . . ?
C1 N2 N3 C2 -178.3(4) . . . . ?
C1 N2 N3 Pd1 -0.2(5) . . . . ?
N4 Pd1 N3 C2 -1.7(3) . . . . ?
S1 Pd1 N3 C2 178.8(3) . . . . ?
P1 Pd1 N3 C2 -120(3) . . . . ?
N4 Pd1 N3 N2 -179.8(3) . . . . ?
S1 Pd1 N3 N2 0.7(3) . . . . ?
P1 Pd1 N3 N2 62(3) . . . . ?
N6 C3 N4 N5 -0.5(5) . . . . ?
C2 C3 N4 N5 177.4(4) . . . . ?
N6 C3 N4 Pd1 -176.7(3) . . . . ?
C2 C3 N4 Pd1 1.1(5) . . . . ?
N3 Pd1 N4 C3 0.2(3) . . . . ?
S1 Pd1 N4 C3 1.9(6) . . . . ?
P1 Pd1 N4 C3 178.4(3) . . . . ?
N3 Pd1 N4 N5 -174.2(4) . . . . ?
S1 Pd1 N4 N5 -172.4(3) . . . . ?
P1 Pd1 N4 N5 4.1(4) . . . . ?
N6 C4 N5 N4 0.2(5) . . . . ?
C5 C4 N5 N4 179.2(4) . . . . ?
C3 N4 N5 C4 0.1(4) . . . . ?
Pd1 N4 N5 C4 174.6(3) . . . . ?
N4 C3 N6 C4 0.6(5) . . . . ?
C2 C3 N6 C4 -177.0(5) . . . . ?
N5 C4 N6 C3 -0.5(5) . . . . ?
C5 C4 N6 C3 -179.4(4) . . . . ?
C4 C5 N7 N8 0.7(6) . . . . ?
C14 C5 N7 N8 -178.8(4) . . . . ?
N9 C6 N8 N7 -0.2(6) . . . . ?
S2 C6 N8 N7 179.8(3) . . . . ?
C5 N7 N8 C6 -177.7(4) . . . . ?
N8 C6 N9 C15 177.4(4) . . . . ?
S2 C6 N9 C15 -2.6(7) . . . . ?
C16 C15 N9 C6 118.5(6) . . . . ?
C20 C15 N9 C6 -122.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8 N5 0.88 1.96 2.661(4) 135.7 .
N1 H1 O1B 0.88 2.24 3.065(10) 156.2 1_655
N1 H1 O1A 0.88 2.13 2.883(6) 143.0 1_655

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.157

data_00551
_database_code_depnum_ccdc_archive 'CCDC 879641'
#TrackingRef '- 2a4rev.cif'

_chemical_name_systematic        ?
_chemical_name_common            11-10
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 N9 O P Pt S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         965.09

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   10.769(5)
_cell_length_b                   12.054(5)
_cell_length_c                   17.499(8)
_cell_angle_alpha                81.09(2)
_cell_angle_beta                 89.09(2)
_cell_angle_gamma                70.974(19)
_cell_volume                     2120.1(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7266
_cell_measurement_theta_min      2.3606
_cell_measurement_theta_max      26.4152
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976

_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.42

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            51305
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_full        26.94
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21

_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.
The reported restraints are used to parametrise the angles and distances in
the disordered ethanol solvent molecule and the disordered cyclohexyl rings
;

_reflns_number_total             8787
_reflns_number_gt                8097
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1530
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.063
_refine_ls_number_reflns         8787
_refine_ls_number_parameters     483
_refine_ls_number_restraints     20
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1290P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.245
_refine_diff_density_min         -3.949
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

__computing_data_collection      'Bruker APEX2'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.823428(14) 0.613481(14) 0.706793(9) 0.01746(10) Uani d . 1.0 A 1
P P1 0.82731(13) 0.72637(13) 0.79688(8) 0.0198(3) Uani d . 1.0 A 1
S S1 1.04295(13) 0.52143(13) 0.70864(8) 0.0271(3) Uani d . 1.0 A 1
S S2 0.34355(16) 1.01555(18) 0.85794(11) 0.0404(4) Uani d . 1.0 A 1
C C1 1.0375(5) 0.4351(5) 0.6359(3) 0.0232(10) Uani d . 1.0 A 1
C C2 0.7078(5) 0.5243(5) 0.5924(3) 0.0265(12) Uani d . 1.0 A 1
C C3 0.5979(5) 0.6130(4) 0.6242(3) 0.0222(10) Uani d . 1.0 A 1
C C4 0.4224(5) 0.7334(4) 0.6518(3) 0.0199(10) Uani d . 1.0 A 1
C C5 0.2811(5) 0.8010(5) 0.6521(3) 0.0225(10) Uani d . 1.0 A 1
C C6 0.2451(5) 0.9836(5) 0.7961(3) 0.0248(11) Uani d . 1.0 A 1
C C7 1.1758(5) 0.2814(5) 0.5630(3) 0.0260(11) Uani d . 1.0 A 1
H H7 1.1334 0.3296 0.5128 0.031 Uiso calc R 1.0 A 1
C C8 1.1178(5) 0.1812(5) 0.5850(4) 0.0306(12) Uani d . 1.0 A 1
H H8A 1.1572 0.1341 0.6354 0.037 Uiso calc R 1.0 A 1
H H8B 1.0218 0.2156 0.5907 0.037 Uiso calc R 1.0 A 1
C C9 1.1442(6) 0.0999(6) 0.5235(4) 0.0358(14) Uani d . 1.0 A 1
H H9A 1.1003 0.1459 0.4738 0.043 Uiso calc R 1.0 A 1
H H9B 1.107 0.0351 0.5394 0.043 Uiso calc R 1.0 A 1
C C10 1.2921(6) 0.0466(6) 0.5127(4) 0.0339(13) Uani d . 1.0 A 1
H H10A 1.3354 -0.0044 0.5612 0.041 Uiso calc R 1.0 A 1
H H10B 1.3075 -0.0033 0.4713 0.041 Uiso calc R 1.0 A 1
C C11 1.3506(6) 0.1458(6) 0.4911(4) 0.0341(13) Uani d . 1.0 A 1
H H11A 1.3122 0.1927 0.4405 0.041 Uiso calc R 1.0 A 1
H H11B 1.4467 0.111 0.4861 0.041 Uiso calc R 1.0 A 1
C C12 1.3233(6) 0.2272(6) 0.5523(4) 0.0287(13) Uani d . 1.0 A 1
H H12A 1.3611 0.2916 0.5367 0.034 Uiso calc R 1.0 A 1
H H12B 1.3666 0.1812 0.6022 0.034 Uiso calc R 1.0 A 1
C C13 0.6896(6) 0.4569(6) 0.5314(4) 0.0416(17) Uani d . 1.0 A 1
H H13A 0.7517 0.4611 0.4904 0.062 Uiso calc R 1.0 A 1
H H13B 0.5995 0.4915 0.5096 0.062 Uiso calc R 1.0 A 1
H H13C 0.7058 0.3736 0.5542 0.062 Uiso calc R 1.0 A 1
C C14 0.1950(5) 0.7749(5) 0.5947(4) 0.0306(12) Uani d . 1.0 A 1
H H14A 0.1889 0.6955 0.6114 0.046 Uiso calc R 1.0 A 1
H H14B 0.2332 0.7783 0.5435 0.046 Uiso calc R 1.0 A 1
H H14C 0.1069 0.8341 0.5918 0.046 Uiso calc R 1.0 A 1
C C15 0.0322(5) 1.1115(5) 0.8400(4) 0.0322(12) Uani d DU 1.0 A 1
H H15 0.0887 1.1188 0.8825 0.039 Uiso calc R 1.0 A 1
C C16 -0.0729(8) 1.0606(6) 0.8759(5) 0.0483(18) Uani d DU 1.0 A 1
H H16A -0.1249 1.047 0.8342 0.058 Uiso calc R 1.0 A 1
H H16B -0.0298 0.9832 0.909 0.058 Uiso calc R 1.0 A 1
C C17 -0.1641(9) 1.1463(7) 0.9242(5) 0.064(2) Uani d DU 1.0 A 1
H H17A -0.2349 1.1149 0.9436 0.076 Uiso calc R 1.0 A 1
H H17B -0.1137 1.1516 0.9695 0.076 Uiso calc R 1.0 A 1
C C18 -0.2241(7) 1.2679(6) 0.8785(5) 0.0514(18) Uani d DU 1.0 A 1
H H18A -0.2772 1.3218 0.913 0.062 Uiso calc R 1.0 A 1
H H18B -0.2837 1.2643 0.8372 0.062 Uiso calc R 1.0 A 1
C C19 -0.1217(9) 1.3171(6) 0.8428(6) 0.065(3) Uani d DU 1.0 A 1
H H19A -0.069 1.3306 0.8841 0.078 Uiso calc R 1.0 A 1
H H19B -0.165 1.3945 0.8097 0.078 Uiso calc R 1.0 A 1
C C20 -0.0312(9) 1.2311(6) 0.7940(5) 0.060(2) Uani d DU 1.0 A 1
H H20A -0.083 1.2236 0.75 0.072 Uiso calc R 1.0 A 1
H H20B 0.0376 1.2637 0.7727 0.072 Uiso calc R 1.0 A 1
C C21 0.7118(5) 0.7280(5) 0.8734(3) 0.0238(11) Uani d . 1.0 A 1
C C22 0.6314(6) 0.6577(6) 0.8754(4) 0.0316(13) Uani d . 1.0 A 1
H H22 0.6359 0.6094 0.8367 0.038 Uiso calc R 1.0 A 1
C C23 0.5442(6) 0.6594(7) 0.9352(4) 0.0431(17) Uani d . 1.0 A 1
H H23 0.4887 0.6118 0.9377 0.052 Uiso calc R 1.0 A 1
C C24 0.5386(7) 0.7304(8) 0.9909(4) 0.051(2) Uani d . 1.0 A 1
H H24 0.4772 0.7325 1.0307 0.061 Uiso calc R 1.0 A 1
C C25 0.6196(7) 0.7980(7) 0.9902(4) 0.0461(17) Uani d . 1.0 A 1
H H25 0.616 0.8443 1.03 0.055 Uiso calc R 1.0 A 1
C C26 0.7067(6) 0.7984(6) 0.9312(3) 0.0332(13) Uani d . 1.0 A 1
H H26 0.7624 0.8456 0.9297 0.04 Uiso calc R 1.0 A 1
C C27 0.7908(5) 0.8804(5) 0.7499(3) 0.0240(10) Uani d . 1.0 A 1
C C28 0.6727(6) 0.9677(6) 0.7583(4) 0.0320(12) Uani d . 1.0 A 1
H H28 0.6109 0.9506 0.7935 0.038 Uiso calc R 1.0 A 1
C C29 0.6449(7) 1.0803(6) 0.7151(5) 0.0437(17) Uani d . 1.0 A 1
H H29 0.5623 1.1391 0.7193 0.052 Uiso calc R 1.0 A 1
C C30 0.7368(8) 1.1077(6) 0.6656(4) 0.0463(17) Uani d . 1.0 A 1
H H30 0.7184 1.1857 0.6377 0.056 Uiso calc R 1.0 A 1
C C31 0.8558(7) 1.0200(6) 0.6572(4) 0.0382(14) Uani d . 1.0 A 1
H H31 0.9191 1.038 0.6236 0.046 Uiso calc R 1.0 A 1
C C32 0.8812(6) 0.9069(5) 0.6981(3) 0.0291(12) Uani d . 1.0 A 1
H H32 0.9609 0.8463 0.6909 0.035 Uiso calc R 1.0 A 1
C C33 0.9845(5) 0.6810(5) 0.8517(3) 0.0236(11) Uani d . 1.0 A 1
C C34 1.0232(6) 0.5668(5) 0.8955(3) 0.0311(12) Uani d . 1.0 A 1
H H34 0.9695 0.5181 0.8949 0.037 Uiso calc R 1.0 A 1
C C35 1.1388(6) 0.5250(5) 0.9393(4) 0.0328(13) Uani d . 1.0 A 1
H H35 1.1635 0.4482 0.9697 0.039 Uiso calc R 1.0 A 1
C C36 1.2202(6) 0.5945(7) 0.9394(4) 0.0410(15) Uani d . 1.0 A 1
H H36 1.3006 0.565 0.9691 0.049 Uiso calc R 1.0 A 1
C C37 1.1823(6) 0.7067(7) 0.8958(4) 0.0463(18) Uani d . 1.0 A 1
H H37 1.2365 0.7551 0.8958 0.056 Uiso calc R 1.0 A 1
C C38 1.0647(6) 0.7490(6) 0.8518(4) 0.0351(13) Uani d . 1.0 A 1
H H38 1.0399 0.8259 0.8215 0.042 Uiso calc R 1.0 A 1
N N1 1.1560(4) 0.3593(4) 0.6209(3) 0.0280(10) Uani d . 1.0 A 1
H H1 1.2253 0.3571 0.6478 0.034 Uiso calc R 1.0 A 1
N N2 0.9330(4) 0.4359(4) 0.5985(3) 0.0240(9) Uani d . 1.0 A 1
N N3 0.8198(4) 0.5168(4) 0.6224(3) 0.0191(6) Uani d . 1.0 A 1
N N4 0.6273(4) 0.6668(4) 0.6798(2) 0.0191(6) Uani d . 1.0 A 1
N N5 0.5139(4) 0.7456(4) 0.6986(2) 0.0189(8) Uani d . 1.0 A 1
N N6 0.4710(4) 0.6508(4) 0.6039(3) 0.0233(6) Uani d . 1.0 A 1
N N7 0.2246(4) 0.8785(4) 0.6955(3) 0.0233(6) Uani d . 1.0 A 1
N N8 0.3024(4) 0.9049(4) 0.7474(3) 0.0234(9) Uani d . 1.0 A 1
H H8 0.3884 0.8712 0.7489 0.028 Uiso calc R 1.0 A 1
N N9 0.1147(4) 1.0293(4) 0.7912(3) 0.0274(10) Uani d . 1.0 A 1
H H9 0.074 1.0085 0.7555 0.033 Uiso calc R 1.0 A 1
C C39A 0.3879(10) 0.3407(9) 0.7977(5) 0.0686(18) Uani d P 0.240(11) B 1
H H39A 0.4077 0.3411 0.8521 0.082 Uiso calc P 0.24 B 1
H H39B 0.4385 0.2636 0.7834 0.082 Uiso calc P 0.24 B 1
H H39C 0.2938 0.3543 0.7903 0.082 Uiso calc P 0.24 B 1
C C40A 0.4240(10) 0.4360(10) 0.7482(6) 0.0686(18) Uani d PD 0.240(11) B 1
H H40A 0.3734 0.5148 0.7614 0.082 Uiso calc PR 0.240(11) B 1
H H40B 0.5189 0.4236 0.7546 0.082 Uiso calc PR 0.240(11) B 1
O O1A 0.392(2) 0.428(2) 0.6715(10) 0.049(6) Uani d PD 0.240(11) B 1
H H1A 0.409 0.481 0.6405 0.074 Uiso calc PR 0.240(11) B 1
C C39B 0.4240(10) 0.4360(10) 0.7482(6) 0.0686(18) Uani d P 0.760(11) B 2
H H39D 0.4493 0.4847 0.7809 0.082 Uiso calc P 0.76 B 2
H H39E 0.3485 0.486 0.7143 0.082 Uiso calc P 0.76 B 2
H H39F 0.4979 0.4004 0.7166 0.082 Uiso calc P 0.76 B 2
C C40B 0.3879(10) 0.3407(9) 0.7977(5) 0.0686(18) Uani d PD 0.760(11) B 2
H H40C 0.4635 0.2895 0.8322 0.082 Uiso calc PR 0.760(11) B 2
H H40D 0.3137 0.3756 0.8302 0.082 Uiso calc PR 0.760(11) B 2
O O1B 0.3515(5) 0.2728(5) 0.7482(3) 0.0340(15) Uani d PD 0.760(11) B 2
H H1B 0.3334 0.2163 0.775 0.051 Uiso calc PR 0.760(11) B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt1 0.01162(14) 0.01935(14) 0.02131(15) -0.00315(9) 0.00138(9) -0.00724(9)
P1 0.0120(6) 0.0254(7) 0.0231(6) -0.0064(5) 0.0007(5) -0.0063(5)
S1 0.0129(6) 0.0374(8) 0.0313(7) -0.0044(5) 0.0011(5) -0.0148(6)
S2 0.0229(7) 0.0554(11) 0.0450(9) -0.0050(7) -0.0029(6) -0.0308(8)
C1 0.019(2) 0.023(3) 0.025(3) -0.001(2) 0.002(2) -0.008(2)
C2 0.014(2) 0.031(3) 0.032(3) 0.000(2) 0.000(2) -0.014(2)
C3 0.015(2) 0.018(2) 0.033(3) -0.0016(19) 0.000(2) -0.012(2)
C4 0.014(2) 0.021(2) 0.024(2) -0.0036(19) 0.0011(19) -0.0065(19)
C5 0.015(2) 0.027(3) 0.025(3) -0.006(2) -0.003(2) -0.004(2)
C6 0.021(3) 0.029(3) 0.025(3) -0.007(2) 0.002(2) -0.009(2)
C7 0.020(3) 0.029(3) 0.023(3) 0.000(2) 0.000(2) -0.007(2)
C8 0.018(3) 0.033(3) 0.034(3) -0.001(2) 0.008(2) -0.006(2)
C9 0.021(3) 0.032(3) 0.054(4) -0.004(2) 0.006(3) -0.019(3)
C10 0.028(3) 0.034(3) 0.033(3) 0.000(2) 0.005(2) -0.010(2)
C11 0.026(3) 0.035(3) 0.036(3) 0.000(2) 0.010(2) -0.009(3)
C12 0.020(3) 0.032(3) 0.029(3) -0.002(2) 0.006(2) -0.007(2)
C13 0.022(3) 0.038(3) 0.065(4) 0.005(2) -0.008(3) -0.041(3)
C14 0.017(2) 0.033(3) 0.042(3) 0.000(2) -0.002(2) -0.024(3)
C15 0.021(3) 0.038(3) 0.039(3) -0.004(2) 0.006(2) -0.023(3)
C16 0.052(4) 0.035(3) 0.057(4) -0.012(3) 0.025(4) -0.011(3)
C17 0.064(5) 0.049(4) 0.072(6) -0.010(4) 0.040(4) -0.012(4)
C18 0.038(4) 0.042(4) 0.070(5) -0.002(3) 0.020(3) -0.025(3)
C19 0.084(6) 0.023(3) 0.076(6) -0.001(3) 0.048(5) -0.016(3)
C20 0.075(6) 0.022(3) 0.070(5) 0.000(3) 0.045(4) -0.005(3)
C21 0.017(2) 0.030(3) 0.022(3) -0.004(2) 0.001(2) -0.004(2)
C22 0.017(3) 0.046(4) 0.030(3) -0.011(2) -0.002(2) 0.001(3)
C23 0.020(3) 0.070(5) 0.037(3) -0.017(3) 0.003(3) 0.006(3)
C24 0.026(3) 0.082(6) 0.029(3) -0.002(3) 0.012(3) 0.004(3)
C25 0.040(4) 0.061(5) 0.030(3) -0.003(3) 0.011(3) -0.016(3)
C26 0.029(3) 0.040(3) 0.031(3) -0.008(3) 0.005(2) -0.015(3)
C27 0.022(3) 0.025(3) 0.027(3) -0.008(2) -0.003(2) -0.009(2)
C28 0.025(3) 0.034(3) 0.037(3) -0.008(2) -0.002(2) -0.009(3)
C29 0.035(4) 0.027(3) 0.063(5) 0.002(3) -0.010(3) -0.012(3)
C30 0.059(5) 0.031(3) 0.046(4) -0.013(3) -0.008(4) -0.001(3)
C31 0.046(4) 0.032(3) 0.039(3) -0.016(3) 0.002(3) -0.007(3)
C32 0.028(3) 0.032(3) 0.029(3) -0.012(2) 0.001(2) -0.008(2)
C33 0.014(2) 0.034(3) 0.022(2) -0.005(2) 0.0006(19) -0.007(2)
C34 0.022(3) 0.037(3) 0.035(3) -0.011(2) 0.001(2) -0.003(2)
C35 0.027(3) 0.029(3) 0.037(3) -0.005(2) -0.001(2) 0.001(2)
C36 0.018(3) 0.060(4) 0.043(4) -0.015(3) -0.008(3) 0.005(3)
C37 0.030(3) 0.058(4) 0.056(4) -0.027(3) -0.012(3) 0.008(3)
C38 0.028(3) 0.036(3) 0.042(3) -0.014(3) -0.008(3) 0.001(3)
N1 0.014(2) 0.036(3) 0.030(2) 0.0019(18) 0.0014(18) -0.015(2)
N2 0.013(2) 0.027(2) 0.028(2) 0.0027(17) 0.0027(17) -0.0113(19)
N3 0.0146(15) 0.0165(14) 0.0245(16) 0.0001(12) 0.0033(12) -0.0101(12)
N4 0.0146(15) 0.0165(14) 0.0245(16) 0.0001(12) 0.0033(12) -0.0101(12)
N5 0.014(2) 0.0160(19) 0.024(2) 0.0008(16) 0.0024(16) -0.0079(16)
N6 0.0157(14) 0.0249(16) 0.0302(17) -0.0043(12) 0.0007(12) -0.0121(13)
N7 0.0157(14) 0.0249(16) 0.0302(17) -0.0043(12) 0.0007(12) -0.0121(13)
N8 0.016(2) 0.025(2) 0.029(2) -0.0024(17) 0.0001(17) -0.0113(18)
N9 0.019(2) 0.032(2) 0.032(2) -0.0019(18) 0.0023(18) -0.020(2)
C39A 0.062(4) 0.080(5) 0.067(4) -0.031(4) -0.006(3) -0.005(3)
C40A 0.062(4) 0.080(5) 0.067(4) -0.031(4) -0.006(3) -0.005(3)
O1A 0.043(12) 0.063(15) 0.054(13) -0.033(11) 0.002(10) -0.011(11)
C39B 0.062(4) 0.080(5) 0.067(4) -0.031(4) -0.006(3) -0.005(3)
C40B 0.062(4) 0.080(5) 0.067(4) -0.031(4) -0.006(3) -0.005(3)
O1B 0.029(3) 0.039(3) 0.031(3) -0.006(2) -0.004(2) -0.007(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N3 . 2.026(5) ?
Pt1 N4 . 2.037(4) ?
Pt1 P1 . 2.2456(16) ?
Pt1 S1 . 2.2587(17) ?
P1 C21 . 1.811(6) ?
P1 C27 . 1.828(6) ?
P1 C33 . 1.836(6) ?
S1 C1 . 1.778(5) ?
S2 C6 . 1.696(6) ?
C1 N2 . 1.308(7) ?
C1 N1 . 1.355(7) ?
C2 N3 . 1.293(7) ?
C2 C3 . 1.481(7) ?
C2 C13 . 1.488(8) ?
C3 N6 . 1.327(7) ?
C3 N4 . 1.343(6) ?
C4 N5 . 1.349(7) ?
C4 N6 . 1.369(7) ?
C4 C5 . 1.473(7) ?
C5 N7 . 1.287(7) ?
C5 C14 . 1.512(7) ?
C6 N9 . 1.330(7) ?
C6 N8 . 1.364(7) ?
C7 N1 . 1.453(7) ?
C7 C8 . 1.529(8) ?
C7 C12 . 1.529(8) ?
C8 C9 . 1.527(8) ?
C9 C10 . 1.533(8) ?
C10 C11 . 1.520(9) ?
C11 C12 . 1.524(9) ?
C15 N9 . 1.471(7) ?
C15 C20 . 1.486(9) ?
C15 C16 . 1.538(8) ?
C16 C17 . 1.526(9) ?
C17 C18 . 1.497(10) ?
C18 C19 . 1.500(10) ?
C19 C20 . 1.531(8) ?
C21 C22 . 1.392(8) ?
C21 C26 . 1.406(8) ?
C22 C23 . 1.393(9) ?
C23 C24 . 1.382(12) ?
C24 C25 . 1.373(12) ?
C25 C26 . 1.385(9) ?
C27 C28 . 1.384(8) ?
C27 C32 . 1.399(8) ?
C28 C29 . 1.389(9) ?
C29 C30 . 1.391(12) ?
C30 C31 . 1.392(11) ?
C31 C32 . 1.381(8) ?
C33 C38 . 1.371(8) ?
C33 C34 . 1.402(8) ?
C34 C35 . 1.376(8) ?
C35 C36 . 1.396(9) ?
C36 C37 . 1.381(10) ?
C37 C38 . 1.395(9) ?
N2 N3 . 1.395(6) ?
N4 N5 . 1.353(6) ?
N7 N8 . 1.383(6) ?
C39A C40A . 1.481(14) ?
C40A O1A . 1.418(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Pt1 N4 . . 78.62(17) ?
N3 Pt1 P1 . . 177.86(12) ?
N4 Pt1 P1 . . 101.13(12) ?
N3 Pt1 S1 . . 84.22(14) ?
N4 Pt1 S1 . . 162.84(13) ?
P1 Pt1 S1 . . 96.02(5) ?
C21 P1 C27 . . 106.5(3) ?
C21 P1 C33 . . 102.0(3) ?
C27 P1 C33 . . 108.3(3) ?
C21 P1 Pt1 . . 116.1(2) ?
C27 P1 Pt1 . . 109.02(18) ?
C33 P1 Pt1 . . 114.28(19) ?
C1 S1 Pt1 . . 95.15(18) ?
N2 C1 N1 . . 118.7(5) ?
N2 C1 S1 . . 126.9(4) ?
N1 C1 S1 . . 114.3(4) ?
N3 C2 C3 . . 111.3(5) ?
N3 C2 C13 . . 125.2(5) ?
C3 C2 C13 . . 123.5(5) ?
N6 C3 N4 . . 113.6(4) ?
N6 C3 C2 . . 128.7(5) ?
N4 C3 C2 . . 117.6(4) ?
N5 C4 N6 . . 114.4(4) ?
N5 C4 C5 . . 123.7(5) ?
N6 C4 C5 . . 121.9(4) ?
N7 C5 C4 . . 127.1(5) ?
N7 C5 C14 . . 117.5(5) ?
C4 C5 C14 . . 115.4(5) ?
N9 C6 N8 . . 116.6(5) ?
N9 C6 S2 . . 125.1(4) ?
N8 C6 S2 . . 118.3(4) ?
N1 C7 C8 . . 112.9(5) ?
N1 C7 C12 . . 108.7(5) ?
C8 C7 C12 . . 109.0(5) ?
C9 C8 C7 . . 110.9(5) ?
C8 C9 C10 . . 110.7(5) ?
C11 C10 C9 . . 109.7(5) ?
C10 C11 C12 . . 110.9(5) ?
C11 C12 C7 . . 111.2(5) ?
N9 C15 C20 . . 110.9(5) ?
N9 C15 C16 . . 109.0(5) ?
C20 C15 C16 . . 110.2(6) ?
C17 C16 C15 . . 110.4(6) ?
C18 C17 C16 . . 112.0(6) ?
C17 C18 C19 . . 111.8(7) ?
C18 C19 C20 . . 110.5(7) ?
C15 C20 C19 . . 111.9(6) ?
C22 C21 C26 . . 120.8(5) ?
C22 C21 P1 . . 119.7(5) ?
C26 C21 P1 . . 119.4(5) ?
C21 C22 C23 . . 118.8(6) ?
C24 C23 C22 . . 119.9(7) ?
C25 C24 C23 . . 121.6(6) ?
C24 C25 C26 . . 119.6(7) ?
C25 C26 C21 . . 119.3(6) ?
C28 C27 C32 . . 119.5(5) ?
C28 C27 P1 . . 122.3(4) ?
C32 C27 P1 . . 117.9(4) ?
C27 C28 C29 . . 119.8(6) ?
C28 C29 C30 . . 120.6(7) ?
C29 C30 C31 . . 119.6(6) ?
C32 C31 C30 . . 119.6(6) ?
C31 C32 C27 . . 120.8(6) ?
C38 C33 C34 . . 119.2(5) ?
C38 C33 P1 . . 125.1(5) ?
C34 C33 P1 . . 115.7(4) ?
C35 C34 C33 . . 120.2(5) ?
C34 C35 C36 . . 120.5(6) ?
C37 C36 C35 . . 119.2(6) ?
C36 C37 C38 . . 120.1(6) ?
C33 C38 C37 . . 120.8(6) ?
C1 N1 C7 . . 124.0(5) ?
C1 N2 N3 . . 111.0(4) ?
C2 N3 N2 . . 118.0(5) ?
C2 N3 Pt1 . . 119.2(4) ?
N2 N3 Pt1 . . 122.7(3) ?
C3 N4 N5 . . 107.5(4) ?
C3 N4 Pt1 . . 113.2(3) ?
N5 N4 Pt1 . . 139.2(3) ?
C4 N5 N4 . . 103.7(4) ?
C3 N6 C4 . . 100.8(4) ?
C5 N7 N8 . . 118.1(4) ?
C6 N8 N7 . . 119.5(4) ?
C6 N9 C15 . . 125.9(5) ?
O1A C40A C39A . . 105.0(12) ?

data_00342
_database_code_depnum_ccdc_archive 'CCDC 879642'
#TrackingRef '- 2a4rev.cif'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H62 Cl N9 O P Pd2 S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1120.44

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4247(4)
_cell_length_b                   16.3391(5)
_cell_length_c                   24.2489(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.702(2)
_cell_angle_gamma                90
_cell_volume                     4917.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6760
_cell_measurement_theta_min      6.52
_cell_measurement_theta_max      14.66
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2300

_exptl_absorpt_coefficient_mu    8.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.2893
_exptl_absorpt_correction_T_max  0.4136

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            30211
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         71.08
_diffrn_reflns_theta_full        71.08
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_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.
The reported restraints are used to parametrise the angles and distances in
the disordered n-pentane and DMSO solvent molecules and the disordered cyclohexyl ring
;

_reflns_number_total             9122
_reflns_number_gt                8221
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1321
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.050
_refine_ls_number_reflns         9122
_refine_ls_number_parameters     564
_refine_ls_number_restraints     53
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+16.6277P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.255
_refine_diff_density_min         -1.630
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
Cl Cl 0.3639 0.7018 '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'

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.79568(2) -0.07585(2) 0.694453(12) 0.02480(11) Uani d . 1.0 . .
Pd Pd2 1.04728(2) 0.132142(19) 0.53193(13) 0.02663(11) Uani d . 1.0 . .
C C1 0.9357(4) -0.0908(3) 0.7982(2) 0.0301(10) Uani d . 1.0 . .
C C2 1.0041(4) -0.0102(3) 0.67390(19) 0.0273(9) Uani d . 1.0 . .
C C3 0.9383(3) 0.0035(3) 0.62348(18) 0.0246(8) Uani d . 1.0 . .
C C4 0.8627(3) 0.0336(3) 0.54619(17) 0.0253(9) Uani d . 1.0 . .
C C5 0.8463(4) 0.0686(3) 0.49150(18) 0.0267(9) Uani d . 1.0 . .
C C6 0.9998(4) 0.2025(3) 0.41980(19) 0.0302(9) Uani d . 1.0 . .
C C7 1.0734(5) -0.0719(4) 0.8741(3) 0.066(2) Uani d DU 1.0 . .
C C8A 1.0889(15) 0.0125(9) 0.8850(9) 0.058(5) Uani d PDU 0.356(19) A 1
H H8A1 1.0304 0.0328 0.9078 0.069 Uiso calc PR 0.356(19) A 1
H H8A2 1.0857 0.0432 0.8498 0.069 Uiso calc PR 0.356(19) A 1
C C8B 1.0401(11) -0.0034(6) 0.9183(8) 0.109(7) Uani d PDU 0.644(19) A 2
H H8B1 1.0001 0.0409 0.8984 0.131 Uiso calc PR 0.644(19) A 2
H H8B2 0.9907 -0.0285 0.9443 0.131 Uiso calc PR 0.644(19) A 2
C C9A 1.1967(17) 0.0275(12) 0.9151(9) 0.065(6) Uani d PDU 0.356(19) A 1
H H9A1 1.2018 0.0859 0.9259 0.078 Uiso calc PR 0.356(19) A 1
H H9A2 1.2551 0.016 0.8898 0.078 Uiso calc PR 0.356(19) A 1
C C9B 1.1353(12) 0.0344(6) 0.9515(9) 0.088(6) Uani d PDU 0.644(19) A 2
H H9B1 1.172 0.0745 0.9282 0.106 Uiso calc PR 0.644(19) A 2
H H9B2 1.1086 0.0639 0.9838 0.106 Uiso calc PR 0.644(19) A 2
C C10 1.2141(6) -0.0299(4) 0.9709(3) 0.067(2) Uani d DU 1.0 . .
H H10A 1.2769 -0.0134 0.995 0.08 Uiso calc R 1.0 A 1
H H10B 1.1487 -0.035 0.9924 0.08 Uiso calc R 1.0 A 1
C C11 1.2347(5) -0.1020(5) 0.9368(3) 0.0588(16) Uani d DU 1.0 A .
H H11A 1.2678 -0.1456 0.9603 0.071 Uiso calc R 1.0 . .
H H11B 1.2862 -0.0873 0.9085 0.071 Uiso calc R 1.0 . .
C C12 1.1301(5) -0.1343(4) 0.9081(3) 0.0541(15) Uani d DU 1.0 A .
H H12A 1.1475 -0.1815 0.8845 0.065 Uiso calc R 1.0 . .
H H12B 1.0817 -0.1541 0.9366 0.065 Uiso calc R 1.0 . .
C C13 1.1195(4) 0.0135(3) 0.6810(2) 0.0410(12) Uani d . 1.0 . .
H H13A 1.1311 0.0437 0.7157 0.061 Uiso calc R 1.0 . .
H H13B 1.1389 0.0483 0.6501 0.061 Uiso calc R 1.0 . .
H H13C 1.1644 -0.0358 0.6819 0.061 Uiso calc R 1.0 . .
C C14 0.7455(4) 0.0526(3) 0.45739(19) 0.0355(11) Uani d . 1.0 . .
H H14A 0.7392 0.0923 0.4272 0.053 Uiso calc R 1.0 . .
H H14B 0.6832 0.0577 0.4805 0.053 Uiso calc R 1.0 . .
H H14C 0.7479 -0.0029 0.4421 0.053 Uiso calc R 1.0 . .
C C15 0.9204(4) 0.2419(3) 0.32868(18) 0.0316(10) Uani d DU 1.0 . .
H H15 0.8951 0.1841 0.324 0.038 Uiso calc R 1.0 . .
C C16 0.9646(4) 0.2705(3) 0.27431(18) 0.0360(10) Uani d DU 1.0 . .
H H16A 1.0247 0.2344 0.2642 0.043 Uiso calc R 1.0 . .
H H16B 0.9927 0.327 0.2784 0.043 Uiso calc R 1.0 . .
C C17 0.8746(4) 0.2678(3) 0.2291(2) 0.0416(12) Uani d DU 1.0 . .
H H17A 0.9032 0.2865 0.1938 0.05 Uiso calc R 1.0 . .
H H17B 0.8495 0.2107 0.2241 0.05 Uiso calc R 1.0 . .
C C18 0.7800(4) 0.3217(3) 0.2434(2) 0.0395(11) Uani d DU 1.0 . .
H H18A 0.7226 0.318 0.2137 0.047 Uiso calc R 1.0 . .
H H18B 0.8037 0.3795 0.2463 0.047 Uiso calc R 1.0 . .
C C19 0.7361(4) 0.2940(4) 0.29817(19) 0.0422(12) Uani d DU 1.0 . .
H H19A 0.6773 0.3311 0.3084 0.051 Uiso calc R 1.0 . .
H H19B 0.7059 0.2381 0.294 0.051 Uiso calc R 1.0 . .
C C20 0.8248(4) 0.2942(3) 0.34386(19) 0.0379(11) Uani d DU 1.0 . .
H H20A 0.8494 0.3511 0.3507 0.045 Uiso calc R 1.0 . .
H H20B 0.7955 0.273 0.3784 0.045 Uiso calc R 1.0 . .
C C21 0.5750(4) -0.1633(3) 0.62167(18) 0.0338(10) Uani d . 1.0 . .
C C22 0.6416(4) -0.1808(4) 0.5789(2) 0.0510(16) Uani d . 1.0 . .
H H22 0.7117 -0.1576 0.579 0.061 Uiso calc R 1.0 . .
C C23 0.6071(5) -0.2316(4) 0.5363(2) 0.0538(16) Uani d . 1.0 . .
H H23 0.6527 -0.2418 0.5068 0.065 Uiso calc R 1.0 . .
C C24 0.5065(5) -0.2678(4) 0.5363(2) 0.0470(13) Uani d . 1.0 . .
H H24 0.4831 -0.3033 0.5071 0.056 Uiso calc R 1.0 . .
C C25 0.4410(4) -0.2519(4) 0.5790(2) 0.0462(13) Uani d . 1.0 . .
H H25 0.372 -0.2768 0.5793 0.055 Uiso calc R 1.0 . .
C C26 0.4741(4) -0.2000(3) 0.6216(2) 0.0408(12) Uani d . 1.0 . .
H H26 0.4278 -0.1894 0.6508 0.049 Uiso calc R 1.0 . .
C C27 0.5290(4) -0.1098(4) 0.73041(19) 0.0467(14) Uani d . 1.0 . .
C C28 0.5455(5) -0.1820(5) 0.7591(2) 0.0608(19) Uani d . 1.0 . .
H H28 0.6047 -0.2163 0.7513 0.073 Uiso calc R 1.0 . .
C C29 0.4742(5) -0.2048(6) 0.7999(2) 0.070(2) Uani d . 1.0 . .
H H29 0.4841 -0.2551 0.8192 0.084 Uiso calc R 1.0 . .
C C30 0.3912(6) -0.1544(7) 0.8115(3) 0.082(3) Uani d . 1.0 . .
H H30 0.344 -0.1695 0.8395 0.099 Uiso calc R 1.0 . .
C C31 0.3737(6) -0.0807(6) 0.7829(3) 0.076(2) Uani d . 1.0 . .
H H31 0.3149 -0.0462 0.7909 0.091 Uiso calc R 1.0 . .
C C32 0.4446(5) -0.0588(5) 0.7423(3) 0.0619(19) Uani d . 1.0 . .
H H32 0.4346 -0.0088 0.7228 0.074 Uiso calc R 1.0 . .
C C33 0.5734(4) 0.0089(3) 0.6454(2) 0.0366(11) Uani d . 1.0 . .
C C34 0.6078(5) 0.0800(4) 0.6725(2) 0.0489(14) Uani d . 1.0 . .
H H34 0.6486 0.0766 0.7066 0.059 Uiso calc R 1.0 . .
C C35 0.5824(5) 0.1558(4) 0.6498(3) 0.0556(16) Uani d . 1.0 . .
H H35 0.6046 0.2043 0.6687 0.067 Uiso calc R 1.0 . .
C C36 0.5248(5) 0.1607(4) 0.5998(3) 0.0547(15) Uani d . 1.0 . .
H H36 0.5095 0.2127 0.5836 0.066 Uiso calc R 1.0 . .
C C37 0.4900(5) 0.0909(4) 0.5735(3) 0.0532(15) Uani d . 1.0 . .
H H37 0.4492 0.0948 0.5394 0.064 Uiso calc R 1.0 . .
C C38 0.5134(4) 0.0145(4) 0.5959(2) 0.0431(12) Uani d . 1.0 . .
H H38 0.4885 -0.0337 0.5774 0.052 Uiso calc R 1.0 . .
N N1 0.9701(4) -0.1031(3) 0.85040(19) 0.0456(12) Uani d . 1.0 A .
H H1 0.9288 -0.1314 0.8719 0.055 Uiso calc R 1.0 . .
N N2 1.0016(3) -0.0586(2) 0.76337(16) 0.0306(8) Uani d . 1.0 . .
N N3 0.9524(3) -0.0458(2) 0.71250(15) 0.0251(7) Uani d . 1.0 . .
N N4 0.8373(3) -0.0274(2) 0.62115(15) 0.0287(8) Uani d . 1.0 . .
N N5 0.7887(3) -0.0087(3) 0.57193(15) 0.0305(8) Uani d . 1.0 . .
N N6 0.9574(3) 0.0439(2) 0.57688(15) 0.0246(7) Uani d . 1.0 . .
N N7 0.9256(3) 0.1141(2) 0.47668(14) 0.0240(7) Uani d . 1.0 . .
N N8 0.9199(3) 0.1511(2) 0.42581(15) 0.0287(8) Uani d . 1.0 . .
N N9 1.0066(3) 0.2435(2) 0.37185(17) 0.0344(9) Uani d . 1.0 . .
H H9 1.065 0.2722 0.3663 0.041 Uiso calc R 1.0 . .
S S1 0.79923(9) -0.11923(7) 0.78293(4) 0.0284(2) Uani d . 1.0 . .
S S2 1.10237(9) 0.22276(7) 0.47061(5) 0.0357(3) Uani d . 1.0 . .
Cl Cl1 1.18920(11) 0.16895(8) 0.59147(6) 0.0493(3) Uani d . 1.0 . .
P P1 0.61645(9) -0.08873(9) 0.67391(5) 0.0327(3) Uani d . 1.0 . .
C C39 0.3172(5) 0.2676(4) 0.1026(3) 0.0580(16) Uani d . 1.0 . .
H H39A 0.3042 0.269 0.1421 0.087 Uiso calc PR 0.764(5) B 1
H H39B 0.2707 0.3077 0.0832 0.087 Uiso calc PR 0.764(5) B 1
H H39C 0.3929 0.2809 0.097 0.087 Uiso calc PR 0.764(5) B 1
H H39D 0.2606 0.2916 0.1243 0.087 Uiso d PR 0.236(5) B 2
H H39E 0.3668 0.3107 0.0917 0.087 Uiso d PR 0.236(5) B 2
H H39F 0.3569 0.2266 0.1249 0.087 Uiso d PR 0.236(5) B 2
C C40 0.3379(7) 0.1829(6) 0.0083(3) 0.079(3) Uani d . 1.0 . .
H H40A 0.3256 0.1326 -0.0131 0.118 Uiso calc PR 0.764(5) B 1
H H40B 0.4153 0.1949 0.0112 0.118 Uiso calc PR 0.764(5) B 1
H H40C 0.2997 0.2284 -0.0102 0.118 Uiso calc PR 0.764(5) B 1
H H40D 0.301 0.1578 -0.024 0.118 Uiso d PR 0.236(5) B 2
H H40E 0.378 0.1408 0.0295 0.118 Uiso d PR 0.236(5) B 2
H H40F 0.388 0.2249 -0.0037 0.118 Uiso d PR 0.236(5) B 2
O O1 0.1694(3) 0.1612(3) 0.06810(18) 0.0534(11) Uani d . 1.0 . .
S S3A 0.28853(13) 0.16961(10) 0.07661(7) 0.0390(5) Uani d P 0.764(5) B 1
S S3B 0.2585(5) 0.2206(4) 0.0430(2) 0.047(2) Uani d P 0.236(5) B 2
C C50 0.0349(9) 0.4636(8) 0.4118(5) 0.1118(17) Uiso d D 1.0 . .
H H50A -0.0265 0.4644 0.3849 0.168 Uiso calc R 1.0 . .
H H50B 0.0356 0.5141 0.4336 0.168 Uiso calc R 1.0 . .
H H50C 0.0286 0.4164 0.4364 0.168 Uiso calc R 1.0 . .
C C51 0.1361(11) 0.4572(8) 0.3824(6) 0.136(5) Uiso d D 1.0 . .
H H51A 0.1345 0.499 0.3527 0.163 Uiso calc R 1.0 . .
H H51B 0.1969 0.4709 0.4086 0.163 Uiso calc R 1.0 . .
C C52 0.1564(9) 0.3821(7) 0.3591(5) 0.1118(17) Uiso d D 1.0 . .
H H52A 0.093 0.3723 0.3337 0.134 Uiso calc R 1.0 . .
H H52B 0.1491 0.343 0.3899 0.134 Uiso calc R 1.0 . .
C C53 0.2464(9) 0.3499(7) 0.3294(5) 0.1118(17) Uiso d D 1.0 . .
H H53A 0.263 0.2944 0.3437 0.134 Uiso calc R 1.0 . .
H H53B 0.2223 0.3439 0.2901 0.134 Uiso calc R 1.0 . .
C C54 0.3405(9) 0.3942(8) 0.3315(5) 0.1118(17) Uiso d D 1.0 . .
H H54A 0.3237 0.4527 0.3332 0.168 Uiso calc R 1.0 . .
H H54B 0.3803 0.383 0.2983 0.168 Uiso calc R 1.0 . .
H H54C 0.3845 0.3784 0.3643 0.168 Uiso calc R 1.0 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 0.01906(17) 0.03754(19) 0.01744(16) -0.00349(11) -0.00287(12) -0.00023(11)
Pd2 0.02139(17) 0.02680(17) 0.03096(19) -0.00215(11) -0.00669(13) 0.00394(12)
C1 0.028(2) 0.029(2) 0.032(2) -0.0041(17) -0.0123(19) 0.0073(18)
C2 0.024(2) 0.028(2) 0.029(2) -0.0006(17) -0.0066(18) 0.0051(17)
C3 0.022(2) 0.028(2) 0.023(2) -0.0010(16) -0.0012(17) -0.0018(16)
C4 0.021(2) 0.033(2) 0.022(2) -0.0021(17) -0.0007(17) -0.0040(16)
C5 0.024(2) 0.034(2) 0.022(2) -0.0034(17) -0.0006(17) -0.0023(17)
C6 0.026(2) 0.032(2) 0.032(2) 0.0020(18) -0.0014(19) 0.0039(18)
C7 0.062(4) 0.081(4) 0.050(3) -0.052(3) -0.039(3) 0.042(3)
C8A 0.046(10) 0.065(7) 0.060(11) -0.008(8) -0.018(8) 0.022(8)
C8B 0.091(10) 0.020(4) 0.204(16) 0.008(5) -0.116(11) -0.009(7)
C9A 0.044(11) 0.052(8) 0.097(13) -0.005(8) -0.030(11) -0.016(8)
C9B 0.071(9) 0.043(5) 0.144(15) -0.004(5) -0.073(10) -0.005(6)
C10 0.057(4) 0.054(4) 0.084(5) 0.006(3) -0.046(4) -0.016(3)
C11 0.036(3) 0.086(4) 0.052(4) 0.001(3) -0.016(3) -0.021(3)
C12 0.040(3) 0.059(3) 0.061(4) 0.008(3) -0.025(3) -0.020(3)
C13 0.029(2) 0.050(3) 0.042(3) -0.012(2) -0.013(2) 0.020(2)
C14 0.028(2) 0.057(3) 0.022(2) -0.015(2) -0.0029(19) 0.003(2)
C15 0.028(2) 0.036(2) 0.030(2) -0.0052(18) -0.0033(19) 0.0057(18)
C16 0.034(2) 0.042(3) 0.033(2) -0.001(2) 0.006(2) 0.001(2)
C17 0.042(3) 0.055(3) 0.027(2) -0.010(2) 0.001(2) 0.000(2)
C18 0.038(3) 0.048(3) 0.031(2) -0.005(2) -0.009(2) 0.006(2)
C19 0.032(2) 0.061(3) 0.033(3) 0.001(2) -0.001(2) 0.002(2)
C20 0.032(2) 0.054(3) 0.027(2) 0.001(2) 0.000(2) 0.001(2)
C21 0.025(2) 0.056(3) 0.021(2) -0.010(2) -0.0026(18) 0.002(2)
C22 0.032(3) 0.092(5) 0.030(3) -0.027(3) 0.007(2) -0.015(3)
C23 0.041(3) 0.090(5) 0.031(3) -0.030(3) 0.010(2) -0.017(3)
C24 0.043(3) 0.063(4) 0.035(3) -0.018(3) -0.001(2) -0.009(2)
C25 0.030(3) 0.060(3) 0.048(3) -0.019(2) 0.003(2) -0.007(3)
C26 0.031(3) 0.055(3) 0.037(3) -0.013(2) 0.006(2) 0.000(2)
C27 0.027(2) 0.098(5) 0.015(2) -0.013(3) -0.0023(19) -0.004(2)
C28 0.029(3) 0.125(6) 0.028(3) -0.016(3) -0.007(2) 0.015(3)
C29 0.040(3) 0.137(7) 0.031(3) -0.034(4) -0.008(3) 0.021(4)
C30 0.047(4) 0.171(9) 0.029(3) -0.037(5) 0.017(3) -0.021(4)
C31 0.053(4) 0.130(8) 0.048(4) -0.014(4) 0.025(3) -0.016(4)
C32 0.040(3) 0.104(5) 0.042(3) -0.011(3) 0.018(3) -0.024(3)
C33 0.020(2) 0.060(3) 0.030(2) 0.000(2) 0.0022(19) -0.007(2)
C34 0.034(3) 0.070(4) 0.042(3) 0.013(3) -0.008(2) -0.023(3)
C35 0.040(3) 0.061(4) 0.065(4) 0.008(3) 0.001(3) -0.025(3)
C36 0.044(3) 0.062(4) 0.058(4) 0.001(3) 0.002(3) 0.004(3)
C37 0.049(3) 0.064(4) 0.045(3) -0.011(3) -0.013(3) 0.009(3)
C38 0.033(3) 0.061(3) 0.035(3) -0.012(2) -0.007(2) 0.004(2)
N1 0.044(2) 0.055(3) 0.036(2) -0.025(2) -0.018(2) 0.026(2)
N2 0.0281(19) 0.0329(19) 0.030(2) -0.0069(15) -0.0119(16) 0.0095(15)
N3 0.0223(17) 0.0260(17) 0.0261(18) 0.0000(14) -0.0081(15) 0.0003(14)
N4 0.0217(18) 0.045(2) 0.0190(17) -0.0049(16) -0.0029(14) -0.0014(15)
N5 0.0236(18) 0.050(2) 0.0176(17) -0.0072(16) -0.0025(15) 0.0001(16)
N6 0.0210(17) 0.0266(17) 0.0257(18) -0.0040(14) -0.0029(14) -0.0014(14)
N7 0.0200(17) 0.0305(18) 0.0212(17) -0.0016(14) -0.0033(14) -0.0009(14)
N8 0.0273(19) 0.0337(19) 0.0248(18) -0.0011(15) -0.0028(15) 0.0033(15)
N9 0.0259(19) 0.037(2) 0.040(2) -0.0084(16) -0.0039(17) 0.0124(17)
S1 0.0261(5) 0.0368(5) 0.0215(5) -0.0041(4) -0.0055(4) 0.0052(4)
S2 0.0274(5) 0.0354(6) 0.0430(7) -0.0080(4) -0.0120(5) 0.0127(5)
Cl1 0.0427(7) 0.0516(7) 0.0511(7) -0.0201(6) -0.0243(6) 0.0210(6)
P1 0.0198(5) 0.0601(8) 0.0179(5) -0.0063(5) -0.0013(4) -0.0018(5)
C39 0.053(4) 0.068(4) 0.052(4) -0.023(3) -0.005(3) 0.009(3)
C40 0.090(6) 0.097(6) 0.049(4) -0.055(5) 0.003(4) 0.003(4)
O1 0.040(2) 0.062(2) 0.056(2) -0.0219(19) -0.0153(18) 0.022(2)
S3A 0.0373(9) 0.0389(9) 0.0400(9) -0.0099(7) -0.0063(7) 0.0137(7)
S3B 0.049(3) 0.049(3) 0.044(3) -0.014(3) -0.004(3) 0.017(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N4 . 2.035(4) ?
Pd1 N3 . 2.036(4) ?
Pd1 S1 . 2.2580(11) ?
Pd1 P1 . 2.2687(12) ?
Pd2 N7 . 1.994(3) ?
Pd2 N6 . 2.151(4) ?
Pd2 S2 . 2.2289(12) ?
Pd2 Cl1 . 2.3056(12) ?
C1 N2 . 1.314(6) ?
C1 N1 . 1.331(6) ?
C1 S1 . 1.780(5) ?
C2 N3 . 1.298(6) ?
C2 C3 . 1.456(6) ?
C2 C13 . 1.487(6) ?
C3 N6 . 1.339(6) ?
C3 N4 . 1.351(6) ?
C4 N5 . 1.329(6) ?
C4 N6 . 1.373(6) ?
C4 C5 . 1.450(6) ?
C5 N7 . 1.299(6) ?
C5 C14 . 1.491(6) ?
C6 N8 . 1.314(6) ?
C6 N9 . 1.347(6) ?
C6 S2 . 1.762(5) ?
C7 C8A . 1.416(16) ?
C7 C12 . 1.470(8) ?
C7 N1 . 1.473(7) ?
C7 C8B . 1.618(15) ?
C8A C9A . 1.515(16) ?
C8B C9B . 1.529(11) ?
C9A C10 . 1.652(16) ?
C9B C10 . 1.497(11) ?
C10 C11 . 1.468(9) ?
C11 C12 . 1.537(7) ?
C15 N9 . 1.462(6) ?
C15 C20 . 1.522(6) ?
C15 C16 . 1.525(5) ?
C16 C17 . 1.529(6) ?
C17 C18 . 1.522(6) ?
C18 C19 . 1.529(6) ?
C19 C20 . 1.526(6) ?
C21 C22 . 1.387(7) ?
C21 C26 . 1.389(7) ?
C21 P1 . 1.815(5) ?
C22 C23 . 1.377(8) ?
C23 C24 . 1.382(8) ?
C24 C25 . 1.372(8) ?
C25 C26 . 1.384(8) ?
C27 C28 . 1.380(10) ?
C27 C32 . 1.381(10) ?
C27 P1 . 1.821(5) ?
C28 C29 . 1.408(8) ?
C29 C30 . 1.360(13) ?
C30 C31 . 1.402(14) ?
C31 C32 . 1.397(9) ?
C33 C38 . 1.386(7) ?
C33 C34 . 1.392(8) ?
C33 P1 . 1.810(6) ?
C34 C35 . 1.384(10) ?
C35 C36 . 1.383(9) ?
C36 C37 . 1.367(9) ?
C37 C38 . 1.387(9) ?
N2 N3 . 1.366(5) ?
N4 N5 . 1.347(5) ?
N7 N8 . 1.372(5) ?
C39 S3A . 1.751(7) ?
C39 S3B . 1.764(9) ?
C40 S3B . 1.463(11) ?
C40 S3A . 1.806(7) ?
O1 S3A . 1.491(4) ?
O1 S3B . 1.613(6) ?
C50 C51 . 1.478(13) ?
C51 C52 . 1.380(13) ?
C52 C53 . 1.457(12) ?
C53 C54 . 1.373(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Pd1 N3 . . 79.28(14) ?
N4 Pd1 S1 . . 163.28(11) ?
N3 Pd1 S1 . . 84.01(11) ?
N4 Pd1 P1 . . 97.57(11) ?
N3 Pd1 P1 . . 171.39(11) ?
S1 Pd1 P1 . . 98.89(4) ?
N7 Pd2 N6 . . 81.16(14) ?
N7 Pd2 S2 . . 84.07(11) ?
N6 Pd2 S2 . . 165.07(10) ?
N7 Pd2 Cl1 . . 172.98(11) ?
N6 Pd2 Cl1 . . 104.92(10) ?
S2 Pd2 Cl1 . . 89.69(4) ?
N2 C1 N1 . . 119.3(4) ?
N2 C1 S1 . . 125.9(3) ?
N1 C1 S1 . . 114.8(4) ?
N3 C2 C3 . . 113.4(4) ?
N3 C2 C13 . . 122.7(4) ?
C3 C2 C13 . . 123.9(4) ?
N6 C3 N4 . . 110.5(4) ?
N6 C3 C2 . . 132.0(4) ?
N4 C3 C2 . . 117.5(4) ?
N5 C4 N6 . . 113.8(4) ?
N5 C4 C5 . . 124.4(4) ?
N6 C4 C5 . . 121.8(4) ?
N7 C5 C4 . . 113.8(4) ?
N7 C5 C14 . . 125.1(4) ?
C4 C5 C14 . . 121.1(4) ?
N8 C6 N9 . . 119.5(4) ?
N8 C6 S2 . . 124.6(4) ?
N9 C6 S2 . . 115.9(3) ?
C8A C7 C12 . . 120.9(8) ?
C8A C7 N1 . . 121.2(9) ?
C12 C7 N1 . . 111.4(4) ?
C8A C7 C8B . . 40.4(10) ?
C12 C7 C8B . . 103.9(6) ?
N1 C7 C8B . . 104.6(6) ?
C7 C8A C9A . . 110.9(13) ?
C9B C8B C7 . . 114.3(11) ?
C8A C9A C10 . . 112.4(13) ?
C10 C9B C8B . . 111.2(8) ?
C11 C10 C9B . . 120.9(8) ?
C11 C10 C9A . . 90.8(10) ?
C9B C10 C9A . . 44.4(9) ?
C10 C11 C12 . . 111.4(5) ?
C7 C12 C11 . . 112.7(6) ?
N9 C15 C20 . . 111.7(4) ?
N9 C15 C16 . . 109.4(4) ?
C20 C15 C16 . . 110.8(4) ?
C15 C16 C17 . . 109.3(4) ?
C18 C17 C16 . . 111.6(4) ?
C17 C18 C19 . . 109.7(4) ?
C20 C19 C18 . . 110.8(4) ?
C15 C20 C19 . . 111.6(4) ?
C22 C21 C26 . . 118.7(5) ?
C22 C21 P1 . . 120.1(4) ?
C26 C21 P1 . . 121.1(4) ?
C23 C22 C21 . . 120.6(5) ?
C22 C23 C24 . . 120.6(5) ?
C25 C24 C23 . . 119.1(5) ?
C24 C25 C26 . . 120.9(5) ?
C25 C26 C21 . . 120.1(5) ?
C28 C27 C32 . . 120.4(5) ?
C28 C27 P1 . . 117.5(5) ?
C32 C27 P1 . . 122.0(5) ?
C27 C28 C29 . . 119.8(7) ?
C30 C29 C28 . . 119.5(8) ?
C29 C30 C31 . . 121.3(6) ?
C32 C31 C30 . . 118.7(8) ?
C27 C32 C31 . . 120.2(8) ?
C38 C33 C34 . . 119.7(5) ?
C38 C33 P1 . . 121.8(4) ?
C34 C33 P1 . . 118.5(4) ?
C35 C34 C33 . . 120.0(5) ?
C36 C35 C34 . . 120.0(6) ?
C37 C36 C35 . . 120.0(6) ?
C36 C37 C38 . . 120.8(6) ?
C33 C38 C37 . . 119.5(5) ?
C1 N1 C7 . . 123.7(4) ?
C1 N2 N3 . . 112.1(4) ?
C2 N3 N2 . . 120.3(4) ?
C2 N3 Pd1 . . 117.0(3) ?
N2 N3 Pd1 . . 122.6(3) ?
N5 N4 C3 . . 109.2(4) ?
N5 N4 Pd1 . . 137.8(3) ?
C3 N4 Pd1 . . 112.5(3) ?
C4 N5 N4 . . 104.1(3) ?
C3 N6 C4 . . 102.4(3) ?
C3 N6 Pd2 . . 151.0(3) ?
C4 N6 Pd2 . . 105.1(3) ?
C5 N7 N8 . . 119.5(4) ?
C5 N7 Pd2 . . 117.4(3) ?
N8 N7 Pd2 . . 123.0(3) ?
C6 N8 N7 . . 112.0(4) ?
C6 N9 C15 . . 122.4(4) ?
C1 S1 Pd1 . . 95.28(16) ?
C6 S2 Pd2 . . 96.15(16) ?
C33 P1 C21 . . 104.8(2) ?
C33 P1 C27 . . 106.2(3) ?
C21 P1 C27 . . 103.8(2) ?
C33 P1 Pd1 . . 105.74(16) ?
C21 P1 Pd1 . . 117.31(16) ?
C27 P1 Pd1 . . 117.81(17) ?
S3A C39 S3B . . 40.4(2) ?
S3B C40 S3A . . 41.9(3) ?
S3A O1 S3B . . 45.8(3) ?
O1 S3A C39 . . 108.5(3) ?
O1 S3A C40 . . 105.2(3) ?
C39 S3A C40 . . 98.5(3) ?
C40 S3B O1 . . 117.2(5) ?
C40 S3B C39 . . 112.9(5) ?
O1 S3B C39 . . 102.6(4) ?
C52 C51 C50 . . 115.8(12) ?
C51 C52 C53 . . 133.0(11) ?
C54 C53 C52 . . 117.7(11) ?