data_gf13-05
_audit_creation_method 'SHELXL-2017/1'
_shelx_SHELXL_version_number '2017/1'
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C44 H62 Cl N4 Pd2 S2, F6 P'
_chemical_formula_sum 'C44 H62 Cl F6 N4 P Pd2 S2'
_chemical_formula_weight 1104.31
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 'Pd'  'Pd'  -1.0218   0.9968
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'   0.0064   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1235   0.1218
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1472   0.1563
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1015   0.0932
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0174   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 21/n'
_space_group_name_Hall '-P 2yn'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a 11.781(3)
_cell_length_b 33.809(4)
_cell_length_c 12.4310(14)
_cell_angle_alpha 90
_cell_angle_beta 105.119(16)
_cell_angle_gamma 90
_cell_volume 4779.9(16)
_cell_formula_units_Z 4
_cell_measurement_temperature 100(2)
_cell_measurement_reflns_used 49081
_cell_measurement_theta_min 1.186
_cell_measurement_theta_max 28.649
_exptl_crystal_description brick
_exptl_crystal_colour yellow
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.535
_exptl_crystal_F_000 2256
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.250
_exptl_crystal_size_mid 0.200
_exptl_crystal_size_min 0.150
_exptl_absorpt_coefficient_mu 0.935
_shelx_estimated_absorpt_T_min 0.800
_shelx_estimated_absorpt_T_max 0.872
_exptl_absorpt_correction_type refdelf
_exptl_absorpt_correction_T_min 0.882
_exptl_absorpt_correction_T_max 1.030
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 0.700
_diffrn_radiation_type synchrotron
_diffrn_source 'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method 'Rotating crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 154165
_diffrn_reflns_av_unetI/netI 0.0110
_diffrn_reflns_av_R_equivalents 0.0261
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min -46
_diffrn_reflns_limit_k_max 46
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 1.186
_diffrn_reflns_theta_max 28.649
_diffrn_reflns_theta_full 24.835
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total 12804
_reflns_number_gt 12531
_reflns_threshold_expression 'I > 2σ(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection 'Elettra XRD1 Data Collection SW'
_computing_cell_refinement 'XDS (Kabsch, 2010)'
_computing_data_reduction 'XDS - CCP4'
_computing_structure_solution 'SHELXT (Sheldrick, 2015), Sir2014 (Burla, 2015)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics
;
ShelXle (Hubschle et al. 2011)
Coot (Emsley et al., 2010) 
Ortep3 for Windows (Farrugia, 2012)
;
_computing_publication_material 'private software, PLATON (Spek, 2015)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details 'w=1/[σ²(Fo²)+(0.0256P)²+5.8118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef 0.00211(10)
_refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns 12804
_refine_ls_number_parameters 556
_refine_ls_number_restraints 60
_refine_ls_R_factor_all 0.0236
_refine_ls_R_factor_gt 0.0233
_refine_ls_wR_factor_ref 0.0588
_refine_ls_wR_factor_gt 0.0585
_refine_ls_goodness_of_fit_ref 1.038
_refine_ls_restrained_S_all 1.103
_refine_ls_shift/su_max 0.004
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.81753(2) 0.36013(2) 0.18389(2) 0.01082(3) Uani 1 1 d . . . . .
C11 C 0.98962(13) 0.34530(5) 0.23551(13) 0.0184(3) Uani 1 1 d . . . . .
H11A H 1.011024 0.329230 0.178177 0.028 Uiso 1 1 calc R U . . .
H11B H 1.003586 0.330105 0.304874 0.028 Uiso 1 1 calc R U . . .
H11C H 1.037589 0.369374 0.248479 0.028 Uiso 1 1 calc R U . . .
N11 N 0.64290(10) 0.38189(4) 0.11508(10) 0.0133(2) Uani 1 1 d . . . . .
N12 N 0.84439(11) 0.40453(4) 0.08192(10) 0.0120(2) Uani 1 1 d . . . . .
C16 C 0.53687(13) 0.36636(4) 0.14258(13) 0.0160(3) Uani 1 1 d . . . . .
H16A H 0.478964 0.388009 0.136634 0.019 Uiso 1 1 calc R U . . .
H16B H 0.558235 0.356871 0.220624 0.019 Uiso 1 1 calc R U . . .
C17 C 0.52704(14) 0.43219(5) -0.01457(14) 0.0215(3) Uani 1 1 d . . . . .
H17A H 0.504419 0.423187 -0.092186 0.032 Uiso 1 1 calc R U . . .
H17B H 0.541799 0.460745 -0.012448 0.032 Uiso 1 1 calc R U . . .
H17C H 0.463382 0.426471 0.020486 0.032 Uiso 1 1 calc R U . . .
C18 C 0.63648(12) 0.41104(4) 0.04727(12) 0.0140(2) Uani 1 1 d . . . . .
C19 C 0.75230(12) 0.42417(4) 0.02957(12) 0.0131(2) Uani 1 1 d . . . . .
C110 C 0.75557(13) 0.45912(4) -0.04354(13) 0.0171(3) Uani 1 1 d . . . . .
H11D H 0.737877 0.483208 -0.007153 0.026 Uiso 1 1 calc R U . . .
H11E H 0.696975 0.455673 -0.115063 0.026 Uiso 1 1 calc R U . . .
H11F H 0.833984 0.461355 -0.056260 0.026 Uiso 1 1 calc R U . . .
C111 C 0.96082(12) 0.41532(4) 0.07384(12) 0.0129(2) Uani 1 1 d . . . . .
C112 C 1.02183(13) 0.44581(4) 0.14174(12) 0.0142(3) Uani 1 1 d . . . . .
C113 C 1.13828(13) 0.45268(5) 0.13959(13) 0.0171(3) Uani 1 1 d . . . . .
H113 H 1.182042 0.472859 0.185420 0.021 Uiso 1 1 calc R U . . .
C114 C 1.19116(13) 0.43068(5) 0.07199(14) 0.0197(3) Uani 1 1 d . . . . .
H114 H 1.270281 0.435932 0.071633 0.024 Uiso 1 1 calc R U . . .
C115 C 1.12869(14) 0.40098(5) 0.00480(13) 0.0187(3) Uani 1 1 d . . . . .
H115 H 1.165152 0.386338 -0.042234 0.022 Uiso 1 1 calc R U . . .
C116 C 1.01293(13) 0.39233(4) 0.00544(12) 0.0146(3) Uani 1 1 d . . . . .
C117 C 0.96631(13) 0.47108(4) 0.21557(12) 0.0159(3) Uani 1 1 d . . . . .
H117 H 0.884431 0.461312 0.207711 0.019 Uiso 1 1 calc R U . . .
C118 C 0.95916(17) 0.51455(5) 0.17801(14) 0.0236(3) Uani 1 1 d . . . . .
H11G H 1.038245 0.526055 0.196883 0.035 Uiso 1 1 calc R U . . .
H11H H 0.909382 0.529327 0.215964 0.035 Uiso 1 1 calc R U . . .
H11I H 0.925297 0.515971 0.097253 0.035 Uiso 1 1 calc R U . . .
C119 C 1.03414(14) 0.46761(5) 0.33839(13) 0.0190(3) Uani 1 1 d . . . . .
H11J H 1.038878 0.439737 0.360804 0.028 Uiso 1 1 calc R U . . .
H11K H 0.993266 0.482645 0.384357 0.028 Uiso 1 1 calc R U . . .
H11L H 1.113663 0.478211 0.348588 0.028 Uiso 1 1 calc R U . . .
C120 C 0.94406(14) 0.35993(4) -0.06797(13) 0.0172(3) Uani 1 1 d . . . . .
H120 H 0.879810 0.351204 -0.034331 0.021 Uiso 1 1 calc R U . . .
C121 C 0.88649(15) 0.37667(5) -0.18423(14) 0.0224(3) Uani 1 1 d . . . . .
H12A H 0.832609 0.398104 -0.177907 0.034 Uiso 1 1 calc R U . . .
H12B H 0.842629 0.355658 -0.231662 0.034 Uiso 1 1 calc R U . . .
H12C H 0.947503 0.386927 -0.217326 0.034 Uiso 1 1 calc R U . . .
C122 C 1.01858(18) 0.32360(5) -0.07719(16) 0.0274(4) Uani 1 1 d . . . . .
H12D H 1.077053 0.330732 -0.117299 0.041 Uiso 1 1 calc R U . . .
H12E H 0.967645 0.302610 -0.117809 0.041 Uiso 1 1 calc R U . . .
H12F H 1.058738 0.314196 -0.002369 0.041 Uiso 1 1 calc R U . . .
S11 S 0.38373(4) 0.34132(2) -0.06177(4) 0.03038(9) Uani 1 1 d . U . . .
C12 C 0.36130(17) 0.29189(6) -0.08581(17) 0.0295(2) Uani 1 1 d . U . . .
H12 H 0.308927 0.281299 -0.150857 0.035 Uiso 1 1 calc R U . . .
C13 C 0.42583(17) 0.26959(6) -0.00267(16) 0.0291(2) Uani 1 1 d . U . . .
H13 H 0.422597 0.241516 -0.002954 0.035 Uiso 1 1 calc R U . . .
C14 C 0.50071(17) 0.29210(5) 0.08739(16) 0.0271(2) Uani 1 1 d . U . . .
H14 H 0.554717 0.281056 0.150703 0.033 Uiso 1 1 calc R U . . .
C15 C 0.48130(16) 0.33302(5) 0.06685(15) 0.0238(2) Uani 1 1 d . U . . .
Cl1 Cl 0.78343(3) 0.30984(2) 0.29966(3) 0.01563(7) Uani 1 1 d . . . . .
Pd2 Pd 0.68348(2) 0.32954(2) 0.42969(2) 0.01155(3) Uani 1 1 d . . . . .
C21 C 0.59805(14) 0.27698(4) 0.39966(14) 0.0193(3) Uani 1 1 d . . . . .
H21A H 0.608376 0.262498 0.469852 0.029 Uiso 1 1 calc R U . . .
H21B H 0.630373 0.261365 0.348172 0.029 Uiso 1 1 calc R U . . .
H21C H 0.514117 0.281672 0.366447 0.029 Uiso 1 1 calc R U . . .
S21 S 1.00769(4) 0.34194(2) 0.56857(4) 0.02451(9) Uani 1 1 d . . . . .
C22 C 1.13725(17) 0.35430(6) 0.66300(15) 0.0291(4) Uani 1 1 d . . . . .
H22 H 1.190328 0.335529 0.705704 0.035 Uiso 1 1 calc R U . . .
C23 C 1.15505(15) 0.39392(6) 0.66959(14) 0.0274(4) Uani 1 1 d . . . . .
H23 H 1.222220 0.406102 0.717293 0.033 Uiso 1 1 calc R U . . .
C24 C 1.06159(14) 0.41525(5) 0.59685(13) 0.0208(3) Uani 1 1 d . . . . .
H24 H 1.059772 0.443262 0.590765 0.025 Uiso 1 1 calc R U . . .
C25 C 0.97451(13) 0.39106(5) 0.53653(12) 0.0163(3) Uani 1 1 d . . . . .
N21 N 0.76026(11) 0.38621(4) 0.48220(10) 0.0143(2) Uani 1 1 d . . . . .
N22 N 0.59065(11) 0.34844(4) 0.53693(10) 0.0139(2) Uani 1 1 d . . . . .
C26 C 0.86335(13) 0.40301(4) 0.45238(12) 0.0160(3) Uani 1 1 d . . . . .
H26A H 0.857165 0.432211 0.449605 0.019 Uiso 1 1 calc R U . . .
H26B H 0.865471 0.393489 0.377615 0.019 Uiso 1 1 calc R U . . .
C27 C 0.74529(16) 0.44575(5) 0.59447(14) 0.0211(3) Uani 1 1 d . . . . .
H27A H 0.830835 0.447048 0.624372 0.032 Uiso 1 1 calc R U . . .
H27B H 0.707176 0.451119 0.654229 0.032 Uiso 1 1 calc R U . . .
H27C H 0.720164 0.465510 0.535373 0.032 Uiso 1 1 calc R U . . .
C28 C 0.71108(13) 0.40521(4) 0.54762(12) 0.0152(3) Uani 1 1 d . . . . .
C29 C 0.61257(13) 0.38363(4) 0.57743(12) 0.0153(3) Uani 1 1 d . . . . .
C210 C 0.54623(16) 0.40322(5) 0.65034(15) 0.0244(3) Uani 1 1 d . . . . .
H21D H 0.483701 0.385565 0.660088 0.037 Uiso 1 1 calc R U . . .
H21E H 0.511501 0.427933 0.615495 0.037 Uiso 1 1 calc R U . . .
H21F H 0.600057 0.409003 0.723165 0.037 Uiso 1 1 calc R U . . .
C211 C 0.49496(13) 0.32533(4) 0.55678(12) 0.0155(3) Uani 1 1 d . . . . .
C212 C 0.38294(14) 0.33073(5) 0.48475(13) 0.0178(3) Uani 1 1 d . . . . .
C213 C 0.29388(14) 0.30534(5) 0.49830(14) 0.0221(3) Uani 1 1 d . . . . .
H213 H 0.216611 0.308250 0.451261 0.026 Uiso 1 1 calc R U . . .
C214 C 0.31632(15) 0.27598(6) 0.57922(15) 0.0246(3) Uani 1 1 d . . . . .
H214 H 0.254850 0.258776 0.586108 0.030 Uiso 1 1 calc R U . . .
C215 C 0.42810(15) 0.27165(5) 0.65010(14) 0.0237(3) Uani 1 1 d . . . . .
H215 H 0.442142 0.251726 0.705911 0.028 Uiso 1 1 calc R U . . .
C216 C 0.52052(14) 0.29632(5) 0.64027(13) 0.0187(3) Uani 1 1 d . . . . .
C217 C 0.35768(14) 0.36277(5) 0.39570(14) 0.0218(3) Uani 1 1 d . . . . .
H217 H 0.433680 0.376184 0.396998 0.026 Uiso 1 1 calc R U . . .
C218 C 0.27377(18) 0.39401(6) 0.42090(17) 0.0316(4) Uani 1 1 d . . . . .
H21G H 0.199761 0.381349 0.423687 0.047 Uiso 1 1 calc R U . . .
H21H H 0.258096 0.414169 0.362233 0.047 Uiso 1 1 calc R U . . .
H21I H 0.309845 0.406464 0.492891 0.047 Uiso 1 1 calc R U . . .
C219 C 0.30856(15) 0.34535(6) 0.27945(14) 0.0253(3) Uani 1 1 d . . . . .
H21J H 0.363563 0.325616 0.264738 0.038 Uiso 1 1 calc R U . . .
H21K H 0.298018 0.366503 0.223809 0.038 Uiso 1 1 calc R U . . .
H21L H 0.232596 0.332762 0.275237 0.038 Uiso 1 1 calc R U . . .
C220 C 0.64313(15) 0.29214(5) 0.71811(14) 0.0233(3) Uani 1 1 d . . . . .
H220 H 0.698051 0.308243 0.686657 0.028 Uiso 1 1 calc R U . . .
C221 C 0.64729(19) 0.30847(8) 0.83325(17) 0.0402(5) Uani 1 1 d . . . . .
H22A H 0.623717 0.336347 0.826843 0.060 Uiso 1 1 calc R U . . .
H22B H 0.727473 0.306174 0.881264 0.060 Uiso 1 1 calc R U . . .
H22C H 0.593368 0.293390 0.865742 0.060 Uiso 1 1 calc R U . . .
C222 C 0.6871(2) 0.24923(7) 0.7275(2) 0.0427(5) Uani 1 1 d . . . . .
H22D H 0.634971 0.232761 0.758591 0.064 Uiso 1 1 calc R U . . .
H22E H 0.767061 0.248149 0.776505 0.064 Uiso 1 1 calc R U . . .
H22F H 0.687357 0.239385 0.653423 0.064 Uiso 1 1 calc R U . . .
P1 P 0.61764(4) 0.49383(2) 0.28006(4) 0.02467(9) Uani 1 1 d . . . . .
F1 F 0.61666(12) 0.54091(4) 0.26174(11) 0.0372(3) Uani 1 1 d . . . . .
F2 F 0.75013(11) 0.49685(4) 0.35716(10) 0.0367(3) Uani 1 1 d . . . . .
F3 F 0.62043(13) 0.44696(4) 0.29793(12) 0.0448(3) Uani 1 1 d . . . . .
F4 F 0.48644(11) 0.49123(5) 0.20166(11) 0.0427(3) Uani 1 1 d . . . . .
F5 F 0.56819(13) 0.49978(5) 0.38685(11) 0.0449(3) Uani 1 1 d . . . . .
F6 F 0.66783(11) 0.48832(4) 0.17268(10) 0.0353(3) Uani 1 1 d . . . . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Pd1 C11 2.0237(16) . ?
Pd1 N12 2.0420(12) . ?
Pd1 N11 2.1418(13) . ?
Pd1 Cl1 2.3292(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N11 C18 1.2861(19) . ?
N11 C16 1.4750(18) . ?
N12 C19 1.2935(18) . ?
N12 C111 1.4479(18) . ?
C16 C15 1.505(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.499(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.505(2) . ?
C19 C110 1.497(2) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 C112 1.405(2) . ?
C111 C116 1.406(2) . ?
C112 C113 1.399(2) . ?
C112 C117 1.521(2) . ?
C113 C114 1.386(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.397(2) . ?
C115 H115 0.9500 . ?
C116 C120 1.518(2) . ?
C117 C119 1.532(2) . ?
C117 C118 1.538(2) . ?
C117 H117 1.0000 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 C122 1.532(2) . ?
C120 C121 1.535(2) . ?
C120 H120 1.0000 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
S11 C12 1.706(2) . ?
S11 C15 1.7314(19) . ?
C12 C13 1.343(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.447(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(3) . ?
C14 H14 0.9500 . ?
Cl1 Pd2 2.3314(5) . ?
Pd2 C21 2.0284(15) . ?
Pd2 N22 2.0353(13) . ?
Pd2 N21 2.1464(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
S21 C22 1.717(2) . ?
S21 C25 1.7284(16) . ?
C22 C23 1.355(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.425(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.503(2) . ?
N21 C28 1.287(2) . ?
N21 C26 1.4731(19) . ?
N22 C29 1.2914(19) . ?
N22 C211 1.4448(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.503(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.497(2) . ?
C29 C210 1.497(2) . ?
C210 H21D 0.9800 . ?
C210 H21E 0.9800 . ?
C210 H21F 0.9800 . ?
C211 C212 1.400(2) . ?
C211 C216 1.402(2) . ?
C212 C213 1.399(2) . ?
C212 C217 1.522(2) . ?
C213 C214 1.389(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.388(2) . ?
C214 H214 0.9500 . ?
C215 C216 1.402(2) . ?
C215 H215 0.9500 . ?
C216 C220 1.521(2) . ?
C217 C219 1.528(2) . ?
C217 C218 1.534(3) . ?
C217 H217 1.0000 . ?
C218 H21G 0.9800 . ?
C218 H21H 0.9800 . ?
C218 H21I 0.9800 . ?
C219 H21J 0.9800 . ?
C219 H21K 0.9800 . ?
C219 H21L 0.9800 . ?
C220 C221 1.523(3) . ?
C220 C222 1.534(3) . ?
C220 H220 1.0000 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
P1 F5 1.5955(13) . ?
P1 F3 1.5991(14) . ?
P1 F4 1.6002(14) . ?
P1 F6 1.6056(12) . ?
P1 F2 1.6078(14) . ?
P1 F1 1.6077(13) . ?
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
 C11 Pd1 N12 94.27(6) . . ?
C11 Pd1 N11 172.02(6) . . ?
N12 Pd1 N11 77.75(5) . . ?
C11 Pd1 Cl1 86.74(5) . . ?
N12 Pd1 Cl1 178.98(4) . . ?
N11 Pd1 Cl1 101.24(4) . . ?
Pd1 C11 H11A 109.5 . . ?
Pd1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Pd1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 N11 C16 121.07(12) . . ?
C18 N11 Pd1 114.27(10) . . ?
C16 N11 Pd1 124.65(9) . . ?
C19 N12 C111 121.42(12) . . ?
C19 N12 Pd1 116.37(10) . . ?
C111 N12 Pd1 122.09(9) . . ?
N11 C16 C15 112.22(13) . . ?
N11 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N11 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N11 C18 C17 126.68(14) . . ?
N11 C18 C19 114.93(12) . . ?
C17 C18 C19 118.40(13) . . ?
N12 C19 C110 124.02(13) . . ?
N12 C19 C18 116.65(13) . . ?
C110 C19 C18 119.31(12) . . ?
C19 C110 H11D 109.5 . . ?
C19 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C19 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C112 C111 C116 122.21(13) . . ?
C112 C111 N12 119.24(13) . . ?
C116 C111 N12 118.28(13) . . ?
C113 C112 C111 117.46(14) . . ?
C113 C112 C117 119.77(13) . . ?
C111 C112 C117 122.78(13) . . ?
C114 C113 C112 121.38(14) . . ?
C114 C113 H113 119.3 . . ?
C112 C113 H113 119.3 . . ?
C113 C114 C115 120.09(14) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 C116 120.88(14) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C115 C116 C111 117.95(14) . . ?
C115 C116 C120 121.14(14) . . ?
C111 C116 C120 120.88(13) . . ?
C112 C117 C119 111.32(12) . . ?
C112 C117 C118 110.61(13) . . ?
C119 C117 C118 110.43(12) . . ?
C112 C117 H117 108.1 . . ?
C119 C117 H117 108.1 . . ?
C118 C117 H117 108.1 . . ?
C117 C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C117 C118 H11I 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
C117 C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C117 C119 H11L 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C116 C120 C122 113.37(14) . . ?
C116 C120 C121 109.61(12) . . ?
C122 C120 C121 110.26(14) . . ?
C116 C120 H120 107.8 . . ?
C122 C120 H120 107.8 . . ?
C121 C120 H120 107.8 . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C12 S11 C15 92.19(9) . . ?
C13 C12 S11 112.60(15) . . ?
C13 C12 H12 123.7 . . ?
S11 C12 H12 123.7 . . ?
C12 C13 C14 114.11(17) . . ?
C12 C13 H13 122.9 . . ?
C14 C13 H13 122.9 . . ?
C15 C14 C13 109.71(16) . . ?
C15 C14 H14 125.1 . . ?
C13 C14 H14 125.1 . . ?
C14 C15 C16 126.61(16) . . ?
C14 C15 S11 111.24(13) . . ?
C16 C15 S11 122.14(13) . . ?
Pd1 Cl1 Pd2 114.808(17) . . ?
C21 Pd2 N22 94.02(6) . . ?
C21 Pd2 N21 170.94(6) . . ?
N22 Pd2 N21 77.07(5) . . ?
C21 Pd2 Cl1 86.46(5) . . ?
N22 Pd2 Cl1 177.04(4) . . ?
N21 Pd2 Cl1 102.52(4) . . ?
Pd2 C21 H21A 109.5 . . ?
Pd2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Pd2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 S21 C25 91.78(9) . . ?
C23 C22 S21 112.21(14) . . ?
C23 C22 H22 123.9 . . ?
S21 C22 H22 123.9 . . ?
C22 C23 C24 112.33(16) . . ?
C22 C23 H23 123.8 . . ?
C24 C23 H23 123.8 . . ?
C25 C24 C23 112.90(16) . . ?
C25 C24 H24 123.5 . . ?
C23 C24 H24 123.5 . . ?
C24 C25 C26 127.73(15) . . ?
C24 C25 S21 110.78(12) . . ?
C26 C25 S21 121.49(11) . . ?
C28 N21 C26 120.22(13) . . ?
C28 N21 Pd2 114.48(10) . . ?
C26 N21 Pd2 125.26(10) . . ?
C29 N22 C211 121.15(13) . . ?
C29 N22 Pd2 117.24(10) . . ?
C211 N22 Pd2 121.23(10) . . ?
N21 C26 C25 110.32(12) . . ?
N21 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
N21 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N21 C28 C29 114.78(13) . . ?
N21 C28 C27 125.52(14) . . ?
C29 C28 C27 119.70(13) . . ?
N22 C29 C210 124.11(14) . . ?
N22 C29 C28 116.20(13) . . ?
C210 C29 C28 119.68(13) . . ?
C29 C210 H21D 109.5 . . ?
C29 C210 H21E 109.5 . . ?
H21D C210 H21E 109.5 . . ?
C29 C210 H21F 109.5 . . ?
H21D C210 H21F 109.5 . . ?
H21E C210 H21F 109.5 . . ?
C212 C211 C216 123.31(14) . . ?
C212 C211 N22 117.87(13) . . ?
C216 C211 N22 118.56(13) . . ?
C211 C212 C213 117.02(15) . . ?
C211 C212 C217 122.07(14) . . ?
C213 C212 C217 120.91(14) . . ?
C214 C213 C212 121.24(15) . . ?
C214 C213 H213 119.4 . . ?
C212 C213 H213 119.4 . . ?
C215 C214 C213 120.34(15) . . ?
C215 C214 H214 119.8 . . ?
C213 C214 H214 119.8 . . ?
C214 C215 C216 120.77(16) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C211 C216 C215 117.31(15) . . ?
C211 C216 C220 121.39(14) . . ?
C215 C216 C220 121.29(15) . . ?
C212 C217 C219 111.57(14) . . ?
C212 C217 C218 110.84(15) . . ?
C219 C217 C218 110.70(14) . . ?
C212 C217 H217 107.9 . . ?
C219 C217 H217 107.9 . . ?
C218 C217 H217 107.9 . . ?
C217 C218 H21G 109.5 . . ?
C217 C218 H21H 109.5 . . ?
H21G C218 H21H 109.5 . . ?
C217 C218 H21I 109.5 . . ?
H21G C218 H21I 109.5 . . ?
H21H C218 H21I 109.5 . . ?
C217 C219 H21J 109.5 . . ?
C217 C219 H21K 109.5 . . ?
H21J C219 H21K 109.5 . . ?
C217 C219 H21L 109.5 . . ?
H21J C219 H21L 109.5 . . ?
H21K C219 H21L 109.5 . . ?
C216 C220 C221 110.89(16) . . ?
C216 C220 C222 112.46(15) . . ?
C221 C220 C222 110.10(17) . . ?
C216 C220 H220 107.7 . . ?
C221 C220 H220 107.7 . . ?
C222 C220 H220 107.7 . . ?
C220 C221 H22A 109.5 . . ?
C220 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C220 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C220 C222 H22D 109.5 . . ?
C220 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C220 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
F5 P1 F3 90.47(8) . . ?
F5 P1 F4 90.54(8) . . ?
F3 P1 F4 90.68(8) . . ?
F5 P1 F6 179.39(9) . . ?
F3 P1 F6 90.11(8) . . ?
F4 P1 F6 89.66(7) . . ?
F5 P1 F2 90.25(8) . . ?
F3 P1 F2 89.92(7) . . ?
F4 P1 F2 179.01(8) . . ?
F6 P1 F2 89.55(7) . . ?
F5 P1 F1 90.13(8) . . ?
F3 P1 F1 179.17(8) . . ?
F4 P1 F1 89.88(8) . . ?
F6 P1 F1 89.30(7) . . ?
F2 P1 F1 89.51(7) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
 C18 N11 C16 C15 91.96(17) . . . . ?
Pd1 N11 C16 C15 -89.50(14) . . . . ?
C16 N11 C18 C17 -1.9(2) . . . . ?
Pd1 N11 C18 C17 179.37(12) . . . . ?
C16 N11 C18 C19 178.62(12) . . . . ?
Pd1 N11 C18 C19 -0.07(16) . . . . ?
C111 N12 C19 C110 0.3(2) . . . . ?
Pd1 N12 C19 C110 176.39(11) . . . . ?
C111 N12 C19 C18 -178.06(12) . . . . ?
Pd1 N12 C19 C18 -1.97(16) . . . . ?
N11 C18 C19 N12 1.34(19) . . . . ?
C17 C18 C19 N12 -178.14(14) . . . . ?
N11 C18 C19 C110 -177.10(13) . . . . ?
C17 C18 C19 C110 3.4(2) . . . . ?
C19 N12 C111 C112 82.40(17) . . . . ?
Pd1 N12 C111 C112 -93.46(14) . . . . ?
C19 N12 C111 C116 -103.38(16) . . . . ?
Pd1 N12 C111 C116 80.76(15) . . . . ?
C116 C111 C112 C113 -0.2(2) . . . . ?
N12 C111 C112 C113 173.77(13) . . . . ?
C116 C111 C112 C117 179.59(13) . . . . ?
N12 C111 C112 C117 -6.4(2) . . . . ?
C111 C112 C113 C114 0.9(2) . . . . ?
C117 C112 C113 C114 -178.93(14) . . . . ?
C112 C113 C114 C115 -0.3(2) . . . . ?
C113 C114 C115 C116 -1.1(2) . . . . ?
C114 C115 C116 C111 1.7(2) . . . . ?
C114 C115 C116 C120 179.90(14) . . . . ?
C112 C111 C116 C115 -1.1(2) . . . . ?
N12 C111 C116 C115 -175.09(13) . . . . ?
C112 C111 C116 C120 -179.26(13) . . . . ?
N12 C111 C116 C120 6.7(2) . . . . ?
C113 C112 C117 C119 -59.70(18) . . . . ?
C111 C112 C117 C119 120.50(15) . . . . ?
C113 C112 C117 C118 63.46(18) . . . . ?
C111 C112 C117 C118 -116.34(15) . . . . ?
C115 C116 C120 C122 38.2(2) . . . . ?
C111 C116 C120 C122 -143.64(15) . . . . ?
C115 C116 C120 C121 -85.46(17) . . . . ?
C111 C116 C120 C121 92.69(17) . . . . ?
C15 S11 C12 C13 -1.40(17) . . . . ?
S11 C12 C13 C14 -0.8(2) . . . . ?
C12 C13 C14 C15 3.3(3) . . . . ?
C13 C14 C15 C16 176.74(17) . . . . ?
C13 C14 C15 S11 -4.2(2) . . . . ?
N11 C16 C15 C14 94.4(2) . . . . ?
N11 C16 C15 S11 -84.54(17) . . . . ?
C12 S11 C15 C14 3.27(16) . . . . ?
C12 S11 C15 C16 -177.60(15) . . . . ?
C25 S21 C22 C23 -0.34(15) . . . . ?
S21 C22 C23 C24 0.2(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C24 C25 C26 179.94(15) . . . . ?
C23 C24 C25 S21 -0.31(18) . . . . ?
C22 S21 C25 C24 0.37(13) . . . . ?
C22 S21 C25 C26 -179.87(13) . . . . ?
C28 N21 C26 C25 88.15(16) . . . . ?
Pd2 N21 C26 C25 -89.46(13) . . . . ?
C24 C25 C26 N21 -125.23(16) . . . . ?
S21 C25 C26 N21 55.05(16) . . . . ?
C26 N21 C28 C29 -175.96(12) . . . . ?
Pd2 N21 C28 C29 1.90(16) . . . . ?
C26 N21 C28 C27 3.6(2) . . . . ?
Pd2 N21 C28 C27 -178.52(12) . . . . ?
C211 N22 C29 C210 2.2(2) . . . . ?
Pd2 N22 C29 C210 175.18(12) . . . . ?
C211 N22 C29 C28 -177.80(12) . . . . ?
Pd2 N22 C29 C28 -4.78(17) . . . . ?
N21 C28 C29 N22 1.8(2) . . . . ?
C27 C28 C29 N22 -177.84(13) . . . . ?
N21 C28 C29 C210 -178.20(14) . . . . ?
C27 C28 C29 C210 2.2(2) . . . . ?
C29 N22 C211 C212 85.95(18) . . . . ?
Pd2 N22 C211 C212 -86.78(15) . . . . ?
C29 N22 C211 C216 -99.64(18) . . . . ?
Pd2 N22 C211 C216 87.62(15) . . . . ?
C216 C211 C212 C213 -0.4(2) . . . . ?
N22 C211 C212 C213 173.77(14) . . . . ?
C216 C211 C212 C217 179.35(15) . . . . ?
N22 C211 C212 C217 -6.5(2) . . . . ?
C211 C212 C213 C214 -0.4(2) . . . . ?
C217 C212 C213 C214 179.86(16) . . . . ?
C212 C213 C214 C215 1.1(3) . . . . ?
C213 C214 C215 C216 -1.0(3) . . . . ?
C212 C211 C216 C215 0.5(2) . . . . ?
N22 C211 C216 C215 -173.63(14) . . . . ?
C212 C211 C216 C220 -178.73(15) . . . . ?
N22 C211 C216 C220 7.2(2) . . . . ?
C214 C215 C216 C211 0.2(3) . . . . ?
C214 C215 C216 C220 179.41(17) . . . . ?
C211 C212 C217 C219 122.27(16) . . . . ?
C213 C212 C217 C219 -58.0(2) . . . . ?
C211 C212 C217 C218 -113.88(17) . . . . ?
C213 C212 C217 C218 65.8(2) . . . . ?
C211 C216 C220 C221 104.85(19) . . . . ?
C215 C216 C220 C221 -74.3(2) . . . . ?
C211 C216 C220 C222 -131.38(19) . . . . ?
C215 C216 C220 C222 49.5(2) . . . . ?
_refine_diff_density_max 2.044
_refine_diff_density_min -1.016
_refine_diff_density_rms 0.068
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CD2Cl2/n-hexane'
_diffrn_radiation_monochromator graphite
