#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7028514
loop_
_publ_author_name
'Ibrahim, Abeer A.'
'Khaledi, Hamid'
'Hassandarvish, Pouya'
'Mohd Ali, Hapipah'
'Karimian, Hamed'
_publ_section_title
;
 Indole-7-carbaldehyde thiosemicarbazone as a flexidentate ligand toward
 Zn(II), Cd(II), Pd(II) and Pt(II) ions: cytotoxic and apoptosis-inducing
 properties of the Pt(II) complex.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3850
_journal_page_last               3860
_journal_paper_doi               10.1039/c3dt53032a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H23 N4 P Pd S, C3 H7 N O'
_chemical_formula_sum            'C31 H30 N5 O P Pd S'
_chemical_formula_weight         658.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.642(3)
_cell_angle_beta                 87.833(3)
_cell_angle_gamma                73.852(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6267(5)
_cell_length_b                   10.0243(5)
_cell_length_c                   15.6913(8)
_cell_measurement_reflns_used    4510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      2.20
_cell_volume                     1435.08(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8518
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9162
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0261P)²+1.2453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                4821
_reflns_number_total             5094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53032a.txt
_cod_data_source_block           '[Pd(L)(PPh3)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (6
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7028514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.975089(15) 0.249931(14) 0.240970(9) 0.01444(5) Uani 1 1 d . . .
S1 S 0.79729(5) 0.27261(5) 0.14556(3) 0.02362(11) Uani 1 1 d . . .
P1 P 0.82153(5) 0.40599(5) 0.31447(3) 0.01454(10) Uani 1 1 d . . .
N1 N 1.14613(17) 0.21782(16) 0.32252(10) 0.0164(3) Uani 1 1 d . . .
N2 N 1.09976(18) 0.11908(16) 0.16114(10) 0.0196(3) Uani 1 1 d . . .
N3 N 1.0362(2) 0.09238(19) 0.08938(11) 0.0279(4) Uani 1 1 d . . .
N4 N 0.8304(2) 0.1453(2) 0.00824(14) 0.0402(5) Uani 1 1 d D . .
H4A H 0.7381(19) 0.162(3) 0.0090(19) 0.048 Uiso 1 1 d D . .
H4B H 0.878(3) 0.077(2) -0.0194(17) 0.048 Uiso 1 1 d D . .
C1 C 1.1583(2) 0.26359(19) 0.39983(12) 0.0175(4) Uani 1 1 d . . .
H1 H 1.0809 0.3248 0.4258 0.021 Uiso 1 1 calc R . .
C2 C 1.2945(2) 0.2108(2) 0.43458(12) 0.0193(4) Uani 1 1 d . . .
H2 H 1.3271 0.2271 0.4873 0.023 Uiso 1 1 calc R . .
C3 C 1.3774(2) 0.12643(19) 0.37581(12) 0.0183(4) Uani 1 1 d . . .
C4 C 1.5225(2) 0.0485(2) 0.37275(14) 0.0225(4) Uani 1 1 d . . .
H4 H 1.5868 0.0397 0.4191 0.027 Uiso 1 1 calc R . .
C5 C 1.5712(2) -0.0156(2) 0.30117(14) 0.0249(4) Uani 1 1 d . . .
H5 H 1.6700 -0.0665 0.2980 0.030 Uiso 1 1 calc R . .
C6 C 1.4775(2) -0.0067(2) 0.23403(13) 0.0229(4) Uani 1 1 d . . .
H6 H 1.5143 -0.0504 0.1854 0.028 Uiso 1 1 calc R . .
C7 C 1.3295(2) 0.06553(19) 0.23597(13) 0.0191(4) Uani 1 1 d . . .
C8 C 1.2811(2) 0.13434(19) 0.30745(12) 0.0165(4) Uani 1 1 d . . .
C9 C 1.2381(2) 0.06141(19) 0.16713(12) 0.0205(4) Uani 1 1 d . . .
H9 H 1.2826 0.0122 0.1220 0.025 Uiso 1 1 calc R . .
C10 C 0.8996(2) 0.1594(2) 0.07810(13) 0.0277(5) Uani 1 1 d . . .
C11 C 0.88806(19) 0.56022(19) 0.31124(13) 0.0179(4) Uani 1 1 d . . .
C12 C 0.9225(2) 0.6213(2) 0.22969(14) 0.0255(4) Uani 1 1 d . . .
H12 H 0.9159 0.5787 0.1807 0.031 Uiso 1 1 calc R . .
C13 C 0.9662(2) 0.7440(2) 0.21943(15) 0.0283(5) Uani 1 1 d . . .
H13 H 0.9862 0.7867 0.1635 0.034 Uiso 1 1 calc R . .
C14 C 0.9805(2) 0.8036(2) 0.29096(15) 0.0267(5) Uani 1 1 d . . .
H14 H 1.0106 0.8873 0.2843 0.032 Uiso 1 1 calc R . .
C15 C 0.9509(2) 0.7415(2) 0.37196(15) 0.0279(5) Uani 1 1 d . . .
H15 H 0.9632 0.7815 0.4211 0.033 Uiso 1 1 calc R . .
C16 C 0.9035(2) 0.6210(2) 0.38259(13) 0.0234(4) Uani 1 1 d . . .
H16 H 0.8817 0.5801 0.4386 0.028 Uiso 1 1 calc R . .
C17 C 0.78904(19) 0.33315(19) 0.42489(12) 0.0161(4) Uani 1 1 d . . .
C18 C 0.7015(2) 0.4168(2) 0.48009(12) 0.0202(4) Uani 1 1 d . . .
H18 H 0.6681 0.5157 0.4628 0.024 Uiso 1 1 calc R . .
C19 C 0.6632(2) 0.3561(2) 0.56007(13) 0.0233(4) Uani 1 1 d . . .
H19 H 0.6061 0.4136 0.5981 0.028 Uiso 1 1 calc R . .
C20 C 0.7084(2) 0.2111(2) 0.58455(13) 0.0223(4) Uani 1 1 d . . .
H20 H 0.6803 0.1695 0.6388 0.027 Uiso 1 1 calc R . .
C21 C 0.7943(2) 0.1269(2) 0.53003(13) 0.0199(4) Uani 1 1 d . . .
H21 H 0.8248 0.0278 0.5470 0.024 Uiso 1 1 calc R . .
C22 C 0.8358(2) 0.18737(19) 0.45047(12) 0.0171(4) Uani 1 1 d . . .
H22 H 0.8960 0.1297 0.4136 0.020 Uiso 1 1 calc R . .
C23 C 0.6360(2) 0.47718(19) 0.27358(12) 0.0162(4) Uani 1 1 d . . .
C24 C 0.5493(2) 0.3848(2) 0.28052(13) 0.0239(4) Uani 1 1 d . . .
H24 H 0.5880 0.2891 0.3056 0.029 Uiso 1 1 calc R . .
C25 C 0.4079(2) 0.4314(2) 0.25120(14) 0.0269(5) Uani 1 1 d . . .
H25 H 0.3495 0.3681 0.2568 0.032 Uiso 1 1 calc R . .
C26 C 0.3511(2) 0.5699(2) 0.21368(14) 0.0252(4) Uani 1 1 d . . .
H26 H 0.2544 0.6015 0.1925 0.030 Uiso 1 1 calc R . .
C27 C 0.4355(2) 0.6621(2) 0.20705(14) 0.0260(4) Uani 1 1 d . . .
H27 H 0.3962 0.7575 0.1817 0.031 Uiso 1 1 calc R . .
C28 C 0.5775(2) 0.6166(2) 0.23706(12) 0.0196(4) Uani 1 1 d . . .
H28 H 0.6346 0.6810 0.2326 0.024 Uiso 1 1 calc R . .
O1 O 0.5281(3) 0.1513(3) -0.0314(2) 0.0331(10) Uani 0.544(4) 1 d PG A 1
N5 N 0.3434(3) 0.3279(3) 0.00304(16) 0.0380(13) Uani 0.544(4) 1 d PG A 1
C29 C 0.4000(3) 0.2034(3) -0.01976(17) 0.0330(11) Uani 0.544(4) 1 d PG A 1
H29 H 0.3368 0.1510 -0.0276 0.040 Uiso 0.544(4) 1 d PG A 1
C30 C 0.1890(3) 0.3851(4) 0.0128(3) 0.048(2) Uani 0.544(4) 1 d PG A 1
H30A H 0.1391 0.3172 0.0008 0.072 Uiso 0.544(4) 1 calc PR A 1
H30B H 0.1551 0.4729 -0.0278 0.072 Uiso 0.544(4) 1 calc PR A 1
H30C H 0.1684 0.4039 0.0720 0.072 Uiso 0.544(4) 1 calc PR A 1
C31 C 0.4360(4) 0.4152(3) 0.0138(3) 0.0437(13) Uani 0.544(4) 1 d PG A 1
H31A H 0.4880 0.3806 0.0690 0.066 Uiso 0.544(4) 1 calc PR A 1
H31B H 0.3771 0.5124 0.0131 0.066 Uiso 0.544(4) 1 calc PR A 1
H31C H 0.5057 0.4118 -0.0335 0.066 Uiso 0.544(4) 1 calc PR A 1
O2 O 0.5467(3) 0.1606(5) 0.0052(3) 0.0408(13) Uani 0.456(4) 1 d PG A 2
N6 N 0.3122(3) 0.2822(3) 0.01075(19) 0.0325(15) Uani 0.456(4) 1 d PG A 2
C32 C 0.4504(3) 0.2528(4) 0.0304(2) 0.0416(15) Uani 0.456(4) 1 d PG A 2
H32 H 0.4767 0.3070 0.0664 0.050 Uiso 0.456(4) 1 d PG A 2
C33 C 0.2031(5) 0.3906(5) 0.0456(4) 0.045(2) Uani 0.456(4) 1 d PG A 2
H33A H 0.2481 0.4288 0.0875 0.068 Uiso 0.456(4) 1 calc PR A 2
H33B H 0.1286 0.3502 0.0744 0.068 Uiso 0.456(4) 1 calc PR A 2
H33C H 0.1589 0.4660 -0.0013 0.068 Uiso 0.456(4) 1 calc PR A 2
C34 C 0.2651(4) 0.1989(5) -0.0429(3) 0.0429(15) Uani 0.456(4) 1 d PG A 2
H34A H 0.2658 0.2418 -0.1036 0.064 Uiso 0.456(4) 1 calc PR A 2
H34B H 0.1668 0.1949 -0.0268 0.064 Uiso 0.456(4) 1 calc PR A 2
H34C H 0.3306 0.1035 -0.0348 0.064 Uiso 0.456(4) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Pd1 N2 91.89(6) y
N1 Pd1 S1 175.59(4) y
N2 Pd1 S1 83.73(5) y
N1 Pd1 P1 94.30(4) y
N2 Pd1 P1 173.16(5) y
S1 Pd1 P1 90.092(18) y
C10 S1 Pd1 97.17(7) ?
C17 P1 C11 111.16(9) ?
C17 P1 C23 100.49(8) ?
C11 P1 C23 104.39(8) ?
C17 P1 Pd1 113.99(6) ?
C11 P1 Pd1 109.28(6) ?
C23 P1 Pd1 116.92(6) ?
C8 N1 C1 105.38(15) ?
C8 N1 Pd1 122.17(12) ?
C1 N1 Pd1 132.43(13) ?
C9 N2 N3 113.55(16) ?
C9 N2 Pd1 126.63(13) ?
N3 N2 Pd1 119.71(12) ?
C10 N3 N2 114.40(16) ?
C10 N4 H4A 119(2) ?
C10 N4 H4B 114.8(19) ?
H4A N4 H4B 117(3) ?
C2 C1 N1 112.39(17) ?
C2 C1 H1 123.8 ?
N1 C1 H1 123.8 ?
C1 C2 C3 106.13(17) ?
C1 C2 H2 126.9 ?
C3 C2 H2 126.9 ?
C4 C3 C8 119.86(18) ?
C4 C3 C2 134.25(18) ?
C8 C3 C2 105.87(16) ?
C5 C4 C3 119.14(19) ?
C5 C4 H4 120.4 ?
C3 C4 H4 120.4 ?
C4 C5 C6 120.96(19) ?
C4 C5 H5 119.5 ?
C6 C5 H5 119.5 ?
C5 C6 C7 121.87(19) ?
C5 C6 H6 119.1 ?
C7 C6 H6 119.1 ?
C8 C7 C6 117.12(18) ?
C8 C7 C9 124.42(18) ?
C6 C7 C9 118.44(17) ?
N1 C8 C7 128.78(17) ?
N1 C8 C3 110.23(16) ?
C7 C8 C3 120.97(17) ?
N2 C9 C7 125.61(17) ?
N2 C9 H9 117.2 ?
C7 C9 H9 117.2 ?
N3 C10 N4 118.72(19) ?
N3 C10 S1 124.94(15) ?
N4 C10 S1 116.31(17) ?
C16 C11 C12 118.90(18) ?
C16 C11 P1 125.06(15) ?
C12 C11 P1 116.02(15) ?
C13 C12 C11 120.6(2) ?
C13 C12 H12 119.7 ?
C11 C12 H12 119.7 ?
C14 C13 C12 119.8(2) ?
C14 C13 H13 120.1 ?
C12 C13 H13 120.1 ?
C15 C14 C13 119.88(19) ?
C15 C14 H14 120.1 ?
C13 C14 H14 120.1 ?
C14 C15 C16 120.7(2) ?
C14 C15 H15 119.6 ?
C16 C15 H15 119.6 ?
C11 C16 C15 120.01(19) ?
C11 C16 H16 120.0 ?
C15 C16 H16 120.0 ?
C18 C17 C22 119.39(17) ?
C18 C17 P1 121.26(14) ?
C22 C17 P1 118.72(14) ?
C19 C18 C17 120.31(18) ?
C19 C18 H18 119.8 ?
C17 C18 H18 119.8 ?
C18 C19 C20 119.99(18) ?
C18 C19 H19 120.0 ?
C20 C19 H19 120.0 ?
C21 C20 C19 120.20(18) ?
C21 C20 H20 119.9 ?
C19 C20 H20 119.9 ?
C20 C21 C22 120.14(18) ?
C20 C21 H21 119.9 ?
C22 C21 H21 119.9 ?
C21 C22 C17 119.94(17) ?
C21 C22 H22 120.0 ?
C17 C22 H22 120.0 ?
C28 C23 C24 118.99(18) ?
C28 C23 P1 123.61(15) ?
C24 C23 P1 117.40(14) ?
C25 C24 C23 120.53(19) ?
C25 C24 H24 119.7 ?
C23 C24 H24 119.7 ?
C24 C25 C26 120.18(19) ?
C24 C25 H25 119.9 ?
C26 C25 H25 119.9 ?
C27 C26 C25 119.70(19) ?
C27 C26 H26 120.1 ?
C25 C26 H26 120.1 ?
C26 C27 C28 120.61(19) ?
C26 C27 H27 119.7 ?
C28 C27 H27 119.7 ?
C23 C28 C27 119.97(18) ?
C23 C28 H28 120.0 ?
C27 C28 H28 120.0 ?
C29 N5 C31 119.6 ?
C29 N5 C30 122.2 ?
C31 N5 C30 118.1 ?
O1 C29 N5 125.4 ?
C32 N6 C34 119.6 ?
C32 N6 C33 122.2 ?
C34 N6 C33 118.1 ?
C32 N6 H29 91.6 ?
C33 N6 H29 144.0 ?
O2 C32 N6 125.4 ?
O2 C32 H32 117.3 ?
N6 C32 H32 117.3 ?
N6 C33 H33A 109.5 ?
N6 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
N6 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
N6 C34 H29 78.9 ?
N6 C34 H34A 109.5 ?
N6 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
N6 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N1 2.0452(15) y
Pd1 N2 2.0676(16) y
Pd1 S1 2.2560(5) y
Pd1 P1 2.2658(5) y
S1 C10 1.752(2) y
P1 C17 1.8188(19) ?
P1 C11 1.8236(19) ?
P1 C23 1.8278(19) ?
N1 C8 1.372(2) ?
N1 C1 1.385(2) ?
N2 C9 1.296(3) y
N2 N3 1.398(2) y
N3 C10 1.303(3) y
N4 C10 1.350(3) y
N4 H4A 0.857(17) ?
N4 H4B 0.879(17) ?
C1 C2 1.367(3) ?
C1 H1 0.9500 ?
C2 C3 1.423(3) ?
C2 H2 0.9500 ?
C3 C4 1.402(3) ?
C3 C8 1.422(3) ?
C4 C5 1.386(3) ?
C4 H4 0.9500 ?
C5 C6 1.388(3) ?
C5 H5 0.9500 ?
C6 C7 1.409(3) ?
C6 H6 0.9500 ?
C7 C8 1.409(3) ?
C7 C9 1.432(3) ?
C9 H9 0.9500 ?
C11 C16 1.390(3) ?
C11 C12 1.396(3) ?
C12 C13 1.391(3) ?
C12 H12 0.9500 ?
C13 C14 1.382(3) ?
C13 H13 0.9500 ?
C14 C15 1.378(3) ?
C14 H14 0.9500 ?
C15 C16 1.390(3) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C17 C18 1.397(3) ?
C17 C22 1.399(3) ?
C18 C19 1.387(3) ?
C18 H18 0.9500 ?
C19 C20 1.389(3) ?
C19 H19 0.9500 ?
C20 C21 1.386(3) ?
C20 H20 0.9500 ?
C21 C22 1.392(3) ?
C21 H21 0.9500 ?
C22 H22 0.9500 ?
C23 C28 1.388(3) ?
C23 C24 1.399(3) ?
C24 C25 1.381(3) ?
C24 H24 0.9500 ?
C25 C26 1.382(3) ?
C25 H25 0.9500 ?
C26 C27 1.381(3) ?
C26 H26 0.9500 ?
C27 C28 1.389(3) ?
C27 H27 0.9500 ?
C28 H28 0.9500 ?
O1 C29 1.2179 ?
N5 C29 1.3175 ?
N5 C31 1.4416 ?
N5 C30 1.4487 ?
C29 H29 0.9300 ?
C30 H30A 0.9800 ?
C30 H30B 0.9800 ?
C30 H30C 0.9800 ?
C31 H31A 0.9800 ?
C31 H31B 0.9800 ?
C31 H31C 0.9800 ?
C31 H32 1.2276 ?
O2 C32 1.2179 ?
N6 C32 1.3175 ?
N6 C34 1.4416 ?
N6 C33 1.4488 ?
C32 H32 0.9300 ?
C33 H33A 0.9800 ?
C33 H33B 0.9800 ?
C33 H33C 0.9800 ?
C34 H29 0.7456 ?
C34 H34A 0.9800 ?
C34 H34B 0.9800 ?
C34 H34C 0.9800 ?
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
N4 H4B N3 0.879(17) 2.129(18) 3.001(3) 172(3) 2_755
N4 H4A O1 0.857(17) 2.18(2) 2.982(4) 156(3) .
N4 H4A O2 0.857(17) 1.851(18) 2.695(4) 168(3) .
C15 H15 Cg1 0.95 2.92 3.497(2) 120 2_766
C19 H19 Cg2 0.95 2.73 3.609(2) 154 2_666
C20 H20 Cg3 0.95 2.77 3.505(2) 135 2_756
C21 H21 Cg4 0.95 2.64 3.457(2) 144 2_756
C25 H25 Cg4 0.95 2.63 3.439(2) 144 1_455
C25 H25 Cg3 0.95 2.96 3.648(2) 131 1_455
#BEGIN Loops that were not found in dictionaries:
loop_
_shelx_res_file
;

TITL sad in [Pd(L)(PPh3)]
CELL  0.71073    9.6267   10.0243   15.6913    80.642    87.833    73.852
ZERR  2           0.0005    0.0005    0.0008     0.001     0.001     0.001
LATT 1
SFAC C  H  N  O  P  Pd S
UNIT 62  60  10  2  2  2  2
OMIT -2 50.5
L.S. 8
OMIT 1 4 10
size 0.31 0.22 0.11
temp -173
ACTA
BOND $H
DFIX 0.88 N4 H4A N4 H4B
WGHT    0.026100    1.245300
FVAR       0.36570   0.54408
PD1   6    0.975089    0.249931    0.240970    11.00000    0.01579    0.01366 =
         0.01358   -0.00398   -0.00136   -0.00236
S1    7    0.797291    0.272605    0.145557    11.00000    0.02222    0.02613 =
         0.02183   -0.01012   -0.00614   -0.00114
P1    5    0.821535    0.405995    0.314465    11.00000    0.01521    0.01271 =
         0.01540   -0.00282   -0.00037   -0.00293
N1    3    1.146130    0.217817    0.322518    11.00000    0.01712    0.01541 =
         0.01675   -0.00391   -0.00064   -0.00353
N2    3    1.099760    0.119077    0.161142    11.00000    0.02500    0.01690 =
         0.01674   -0.00643   -0.00187   -0.00289
N3    3    1.036160    0.092384    0.089384    11.00000    0.03273    0.02794 =
         0.02195   -0.01396   -0.00737    0.00003
N4    3    0.830439    0.145290    0.008241    11.00000    0.03845    0.04333 =
         0.03699   -0.02612   -0.01556    0.00516
H4A   2    0.738147    0.162270    0.008976    11.00000   -1.20000
H4B   2    0.878153    0.077116   -0.019358    11.00000   -1.20000
C1    1    1.158337    0.263588    0.399829    11.00000    0.02008    0.01539 =
         0.01700   -0.00463    0.00028   -0.00382
AFIX  43
H1    2    1.080851    0.324788    0.425792    11.00000   -1.20000
AFIX   0
C2    1    1.294480    0.210772    0.434584    11.00000    0.02037    0.01954 =
         0.01885   -0.00376   -0.00284   -0.00629
AFIX  43
H2    2    1.327118    0.227082    0.487323    11.00000   -1.20000
AFIX   0
C3    1    1.377417    0.126435    0.375805    11.00000    0.01896    0.01536 =
         0.02156   -0.00113   -0.00092   -0.00701
C4    1    1.522544    0.048472    0.372746    11.00000    0.01937    0.01758 =
         0.03032   -0.00050   -0.00399   -0.00605
AFIX  43
H4    2    1.586751    0.039686    0.419134    11.00000   -1.20000
AFIX   0
C5    1    1.571168   -0.015638    0.301165    11.00000    0.01714    0.01871 =
         0.03683   -0.00331    0.00295   -0.00258
AFIX  43
H5    2    1.670018   -0.066460    0.298016    11.00000   -1.20000
AFIX   0
C6    1    1.477534   -0.006662    0.234025    11.00000    0.02350    0.01772 =
         0.02657   -0.00461    0.00633   -0.00425
AFIX  43
H6    2    1.514280   -0.050443    0.185382    11.00000   -1.20000
AFIX   0
C7    1    1.329544    0.065535    0.235966    11.00000    0.02028    0.01463 =
         0.02106   -0.00120    0.00222   -0.00383
C8    1    1.281136    0.134343    0.307448    11.00000    0.01671    0.01291 =
         0.01983   -0.00078    0.00065   -0.00488
C9    1    1.238066    0.061407    0.167135    11.00000    0.02738    0.01408 =
         0.01835   -0.00449    0.00383   -0.00223
AFIX  43
H9    2    1.282591    0.012158    0.121982    11.00000   -1.20000
AFIX   0
C10   1    0.899624    0.159355    0.078099    11.00000    0.03555    0.02461 =
         0.02187   -0.01029   -0.00633   -0.00208
C11   1    0.888057    0.560222    0.311240    11.00000    0.01163    0.01508 =
         0.02568   -0.00314   -0.00025   -0.00161
C12   1    0.922463    0.621312    0.229688    11.00000    0.02691    0.02414 =
         0.02814   -0.00948    0.00885   -0.00939
AFIX  43
H12   2    0.915935    0.578680    0.180714    11.00000   -1.20000
AFIX   0
C13   1    0.966223    0.744027    0.219429    11.00000    0.02492    0.02553 =
         0.03459   -0.00303    0.01021   -0.00971
AFIX  43
H13   2    0.986249    0.786717    0.163458    11.00000   -1.20000
AFIX   0
C14   1    0.980464    0.803634    0.290962    11.00000    0.01669    0.01964 =
         0.04517   -0.00518    0.00073   -0.00712
AFIX  43
H14   2    1.010552    0.887298    0.284276    11.00000   -1.20000
AFIX   0
C15   1    0.950949    0.741499    0.371955    11.00000    0.02875    0.02335 =
         0.03481   -0.00675   -0.00878   -0.01029
AFIX  43
H15   2    0.963151    0.781481    0.421095    11.00000   -1.20000
AFIX   0
C16   1    0.903517    0.620964    0.382588    11.00000    0.02447    0.02114 =
         0.02465   -0.00145   -0.00553   -0.00677
AFIX  43
H16   2    0.881662    0.580098    0.438643    11.00000   -1.20000
AFIX   0
C17   1    0.789041    0.333147    0.424895    11.00000    0.01450    0.01744 =
         0.01670   -0.00270   -0.00152   -0.00475
C18   1    0.701511    0.416768    0.480088    11.00000    0.02121    0.01644 =
         0.02064   -0.00261   -0.00134   -0.00121
AFIX  43
H18   2    0.668059    0.515703    0.462754    11.00000   -1.20000
AFIX   0
C19   1    0.663208    0.356053    0.560072    11.00000    0.02064    0.02749 =
         0.02026   -0.00720    0.00178   -0.00252
AFIX  43
H19   2    0.606066    0.413628    0.598107    11.00000   -1.20000
AFIX   0
C20   1    0.708392    0.211086    0.584554    11.00000    0.02043    0.02860 =
         0.01808   -0.00152    0.00024   -0.00820
AFIX  43
H20   2    0.680342    0.169462    0.638849    11.00000   -1.20000
AFIX   0
C21   1    0.794274    0.126946    0.530033    11.00000    0.01933    0.01802 =
         0.02232   -0.00012   -0.00265   -0.00632
AFIX  43
H21   2    0.824840    0.027798    0.547002    11.00000   -1.20000
AFIX   0
C22   1    0.835848    0.187372    0.450469    11.00000    0.01642    0.01630 =
         0.01914   -0.00454   -0.00099   -0.00443
AFIX  43
H22   2    0.895969    0.129653    0.413560    11.00000   -1.20000
AFIX   0
C23   1    0.635969    0.477183    0.273577    11.00000    0.01561    0.01647 =
         0.01514   -0.00322    0.00123   -0.00207
C24   1    0.549262    0.384761    0.280519    11.00000    0.02316    0.01910 =
         0.02859    0.00197   -0.00416   -0.00705
AFIX  43
H24   2    0.587980    0.289131    0.305608    11.00000   -1.20000
AFIX   0
C25   1    0.407884    0.431422    0.251201    11.00000    0.02360    0.02887 =
         0.03038   -0.00192   -0.00139   -0.01208
AFIX  43
H25   2    0.349496    0.368139    0.256841    11.00000   -1.20000
AFIX   0
C26   1    0.351087    0.569888    0.213685    11.00000    0.01567    0.02815 =
         0.03052   -0.00773   -0.00236   -0.00187
AFIX  43
H26   2    0.254361    0.601516    0.192549    11.00000   -1.20000
AFIX   0
C27   1    0.435542    0.662114    0.207045    11.00000    0.02434    0.01860 =
         0.03142   -0.00184   -0.00556   -0.00026
AFIX  43
H27   2    0.396190    0.757530    0.181721    11.00000   -1.20000
AFIX   0
C28   1    0.577546    0.616644    0.237062    11.00000    0.01932    0.01726 =
         0.02194   -0.00333    0.00094   -0.00454
AFIX  43
H28   2    0.634613    0.681005    0.232589    11.00000   -1.20000
PART 1 21.000
AFIX   6
O1    4    0.528085    0.151255   -0.031412    21.00000    0.03124    0.03602 =
         0.02466   -0.00197   -0.00103    0.00140
N5    3    0.343442    0.327943    0.003044    21.00000    0.03405    0.04109 =
         0.03509   -0.01107   -0.01181    0.00019
C29   1    0.399960    0.203389   -0.019762    21.00000    0.03535    0.03833 =
         0.02122    0.00192   -0.00029   -0.00736
H29   2    0.336830    0.150971   -0.027609    21.00000   -1.20000
C30   1    0.189033    0.385083    0.012808    21.00000    0.04027    0.05858 =
         0.01922    0.02032    0.01397    0.01151
AFIX 137
H30A  2    0.139142    0.317167    0.000772    21.00000   -1.50000
H30B  2    0.155061    0.472880   -0.027773    21.00000   -1.50000
H30C  2    0.168445    0.403855    0.072029    21.00000   -1.50000
AFIX   5
C31   1    0.435958    0.415166    0.013767    21.00000    0.04033    0.04320 =
         0.04478   -0.01787   -0.00944    0.00064
AFIX 137
H31A  2    0.487962    0.380617    0.068998    21.00000   -1.50000
H31B  2    0.377144    0.512361    0.013137    21.00000   -1.50000
H31C  2    0.505660    0.411812   -0.033545    21.00000   -1.50000
AFIX   6
PART 2  -21.000
O2    4    0.546665    0.160613    0.005200   -21.00000    0.02619    0.05138 =
         0.04010    0.00426   -0.00974   -0.00835
N6    3    0.312209    0.282167    0.010751   -21.00000    0.02275    0.03981 =
         0.03734   -0.01322   -0.00573   -0.00753
C32   1    0.450438    0.252845    0.030352   -21.00000    0.03989    0.04465 =
         0.04234    0.01256   -0.01675   -0.02402
H32   2    0.476688    0.307024    0.066355   -21.00000   -1.20000
C33   1    0.203108    0.390566    0.045648   -21.00000    0.04420    0.04217 =
         0.03621    0.02215    0.00001   -0.00610
AFIX 137
H33A  2    0.248054    0.428815    0.087467   -21.00000   -1.50000
H33B  2    0.128570    0.350172    0.074425   -21.00000   -1.50000
H33C  2    0.158899    0.466038   -0.001343   -21.00000   -1.50000
AFIX   5
C34   1    0.265105    0.198934   -0.042905   -21.00000    0.03407    0.06952 =
         0.02861   -0.00134   -0.00334   -0.02329
AFIX 137
H34A  2    0.265823    0.241819   -0.103618   -21.00000   -1.50000
H34B  2    0.166836    0.194919   -0.026771   -21.00000   -1.50000
H34C  2    0.330636    0.103483   -0.034800   -21.00000   -1.50000
 
HKLF 4
 
REM  sad in P-1
REM R1 =  0.0208 for   4821 Fo > 4sig(Fo)  and  0.0223 for all   5094 data
REM    399 parameters refined using      2 restraints
 
END  
     
WGHT      0.0241      1.2665 
REM Highest difference peak  0.333,  deepest hole -0.537,  1-sigma level  0.057
Q1    1   0.8532  0.4998  0.3143  11.00000  0.05    0.33
Q2    1   0.3866  0.1756 -0.0334  11.00000  0.05    0.31
Q3    1   0.4604  0.2425  0.0555  11.00000  0.05    0.31
Q4    1   0.2777  0.3039  0.0339  11.00000  0.05    0.30
;
#END Loops that were not found in dictionaries
