#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:06:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179826 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/22/7012242.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_7012242
loop_
_publ_author_name
'Tulloch, Arran A. D.'
'Winston, Scott'
'Danopoulos, Andreas A.'
'Eastham, Graham'
'Hursthouse, Michael B.'
_publ_section_title
;
 Functionalised and chelate heterocyclic carbene complexes of
 palladium; synthesis and structural studiesElectronic supplementary
 information (ESI) available: crystallographic data and ORTEP plots for
 complexes 4, 7, 8 and 13. See
 http://www.rsc.org/suppdata/dt/b2/b209231j/
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              699
_journal_paper_doi               10.1039/b209231j
_journal_year                    2003
_chemical_formula_moiety         'C28 H33 N3 O3 Pd S'
_chemical_formula_sum            'C28 H33 N3 O3 Pd S'
_chemical_formula_weight         598.03
_chemical_name_common            00SKL043
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0071(2)
_cell_length_b                   11.7722(2)
_cell_length_c                   16.2981(2)
_cell_measurement_reflns_used    19202
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2704.96(7)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo a. Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans to fill ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23212
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sortav
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                4421
_reflns_number_total             6175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209231j.txt
_cod_data_source_block           Compound5b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.19638(19) 0.1615(2) 0.05482(18) 0.0239(6) Uani 1 1 d . . .
C2 C 0.1119(2) -0.1592(2) 0.0355(2) 0.0281(7) Uani 1 1 d . . .
H2 H 0.1361 -0.2042 0.0868 0.034 Uiso 1 1 calc R . .
C3 C 0.0560(2) -0.2099(3) -0.0408(2) 0.0316(7) Uani 1 1 d . . .
H3 H 0.0433 -0.2891 -0.0427 0.038 Uiso 1 1 calc R . .
C4 C 0.0184(2) -0.1437(3) -0.1149(2) 0.0298(7) Uani 1 1 d . . .
H4 H -0.0222 -0.1766 -0.1677 0.036 Uiso 1 1 calc R . .
C5 C 0.0402(2) -0.0297(2) -0.11170(19) 0.0257(7) Uani 1 1 d . . .
H5 H 0.0158 0.0174 -0.1617 0.031 Uiso 1 1 calc R . .
C6 C 0.0987(2) 0.0133(2) -0.03350(19) 0.0235(6) Uani 1 1 d . . .
C7 C 0.1039(2) 0.2148(2) -0.08264(19) 0.0264(7) Uani 1 1 d . . .
H7 H 0.0581 0.2117 -0.1398 0.032 Uiso 1 1 calc R . .
C8 C 0.15636(19) 0.3040(3) -0.04388(18) 0.0259(7) Uani 1 1 d . . .
H8 H 0.1551 0.3770 -0.0690 0.031 Uiso 1 1 calc R . .
C9 C 0.2815(2) 0.3454(2) 0.09923(18) 0.0250(6) Uani 1 1 d . . .
C10 C 0.2520(2) 0.4167(3) 0.15283(19) 0.0295(7) Uani 1 1 d . . .
C11 C 0.3210(2) 0.4848(3) 0.2113(2) 0.0412(8) Uani 1 1 d . . .
H11 H 0.3037 0.5350 0.2490 0.049 Uiso 1 1 calc R . .
C12 C 0.4136(3) 0.4799(3) 0.2151(2) 0.0439(9) Uani 1 1 d . . .
H12 H 0.4602 0.5250 0.2565 0.053 Uiso 1 1 calc R . .
C13 C 0.4398(2) 0.4103(3) 0.1596(2) 0.0402(8) Uani 1 1 d . . .
H13 H 0.5039 0.4100 0.1619 0.048 Uiso 1 1 calc R . .
C14 C 0.3749(2) 0.3413(3) 0.1007(2) 0.0356(8) Uani 1 1 d . . .
C15 C 0.4035(2) 0.2665(3) 0.0370(3) 0.0670(13) Uani 1 1 d . . .
H15 H 0.3458 0.2254 -0.0010 0.080 Uiso 1 1 calc R . .
C16 C 0.4754(4) 0.1806(4) 0.0847(4) 0.133(3) Uani 1 1 d . . .
H16A H 0.5305 0.2191 0.1259 0.199 Uiso 1 1 calc R . .
H16B H 0.4953 0.1369 0.0428 0.199 Uiso 1 1 calc R . .
H16C H 0.4476 0.1292 0.1167 0.199 Uiso 1 1 calc R . .
C17 C 0.4419(4) 0.3359(5) -0.0204(3) 0.115(2) Uani 1 1 d . . .
H17A H 0.5076 0.3575 0.0122 0.172 Uiso 1 1 calc R . .
H17B H 0.4033 0.4045 -0.0393 0.172 Uiso 1 1 calc R . .
H17C H 0.4400 0.2911 -0.0717 0.172 Uiso 1 1 calc R . .
C18 C 0.1489(2) 0.4228(3) 0.1475(2) 0.0386(8) Uani 1 1 d . . .
H18 H 0.1129 0.3641 0.1045 0.046 Uiso 1 1 calc R . .
C19 C 0.1060(3) 0.5378(3) 0.1140(3) 0.0644(12) Uani 1 1 d . . .
H19A H 0.1396 0.5971 0.1552 0.097 Uiso 1 1 calc R . .
H19B H 0.0389 0.5382 0.1082 0.097 Uiso 1 1 calc R . .
H19C H 0.1119 0.5524 0.0568 0.097 Uiso 1 1 calc R . .
C20 C 0.1385(3) 0.3952(3) 0.2344(3) 0.0576(11) Uani 1 1 d . . .
H20A H 0.1681 0.3216 0.2552 0.086 Uiso 1 1 calc R . .
H20B H 0.0710 0.3920 0.2274 0.086 Uiso 1 1 calc R . .
H20C H 0.1697 0.4543 0.2769 0.086 Uiso 1 1 calc R . .
C21 C 0.3161(2) 0.1408(3) 0.2440(2) 0.0419(8) Uani 1 1 d . . .
H21A H 0.3393 0.2051 0.2188 0.063 Uiso 1 1 calc R . .
H21B H 0.3698 0.0932 0.2775 0.063 Uiso 1 1 calc R . .
H21C H 0.2835 0.1692 0.2827 0.063 Uiso 1 1 calc R . .
C22 C 0.23616(19) -0.1792(2) 0.37890(18) 0.0240(6) Uani 1 1 d . . .
C23 C 0.2452(2) -0.2958(3) 0.3782(2) 0.0347(8) Uani 1 1 d . . .
H23 H 0.2158 -0.3371 0.3258 0.042 Uiso 1 1 calc R . .
C24 C 0.2969(2) -0.3526(3) 0.4538(2) 0.0408(8) Uani 1 1 d . . .
H24 H 0.3032 -0.4328 0.4524 0.049 Uiso 1 1 calc R . .
C25 C 0.3393(2) -0.2957(3) 0.5308(2) 0.0392(8) Uani 1 1 d . . .
C26 C 0.3279(2) -0.1806(3) 0.5308(2) 0.0512(10) Uani 1 1 d . . .
H26 H 0.3555 -0.1400 0.5839 0.061 Uiso 1 1 calc R . .
C27 C 0.2780(2) -0.1215(3) 0.4567(2) 0.0420(8) Uani 1 1 d . . .
H27 H 0.2722 -0.0413 0.4587 0.050 Uiso 1 1 calc R . .
C28 C 0.3967(3) -0.3568(4) 0.6137(2) 0.0646(12) Uani 1 1 d . . .
H28A H 0.3607 -0.3591 0.6538 0.097 Uiso 1 1 calc R . .
H28B H 0.4566 -0.3164 0.6415 0.097 Uiso 1 1 calc R . .
H28C H 0.4099 -0.4345 0.5995 0.097 Uiso 1 1 calc R . .
N1 N 0.13343(17) -0.04765(19) 0.03984(16) 0.0239(5) Uani 1 1 d . . .
N2 N 0.13012(15) 0.12749(19) -0.02203(14) 0.0218(5) Uani 1 1 d . . .
N3 N 0.21302(16) 0.27139(19) 0.03930(15) 0.0241(5) Uani 1 1 d . . .
O1 O 0.13751(16) -0.00182(19) 0.31046(14) 0.0417(6) Uani 1 1 d . . .
O2 O 0.09660(14) -0.18164(18) 0.23348(14) 0.0365(5) Uani 1 1 d . . .
O3 O 0.24055(14) -0.08458(17) 0.23942(13) 0.0324(5) Uani 1 1 d . . .
Pd1 Pd 0.225150(15) 0.048222(19) 0.147467(14) 0.02551(10) Uani 1 1 d . . .
S1 S 0.17078(5) -0.10556(6) 0.28352(5) 0.02799(19) Uani 1 1 d . . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C1 N2 103.4(2) . . ?
N3 C1 Pd1 142.2(2) . . ?
N2 C1 Pd1 114.10(19) . . ?
N1 C2 C3 122.1(3) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 117.5(3) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
N1 C6 C5 124.2(3) . . ?
N1 C6 N2 112.4(2) . . ?
C5 C6 N2 123.4(3) . . ?
C8 C7 N2 105.6(3) . . ?
C8 C7 H7 127.2 . . ?
N2 C7 H7 127.2 . . ?
C7 C8 N3 108.1(3) . . ?
C7 C8 H8 126.0 . . ?
N3 C8 H8 126.0 . . ?
C10 C9 C14 123.0(3) . . ?
C10 C9 N3 119.0(2) . . ?
C14 C9 N3 118.0(3) . . ?
C9 C10 C11 117.1(3) . . ?
C9 C10 C18 121.9(3) . . ?
C11 C10 C18 120.9(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 117.3(3) . . ?
C13 C14 C15 121.2(3) . . ?
C9 C14 C15 121.5(3) . . ?
C16 C15 C17 109.3(3) . . ?
C16 C15 C14 111.0(4) . . ?
C17 C15 C14 111.6(3) . . ?
C16 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
C14 C15 H15 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 111.2(3) . . ?
C20 C18 C10 111.5(3) . . ?
C19 C18 C10 111.1(3) . . ?
C20 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C10 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Pd1 C21 H21A 109.5 . . ?
Pd1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Pd1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.7(3) . . ?
C27 C22 S1 120.6(2) . . ?
C23 C22 S1 120.7(2) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 117.8(3) . . ?
C26 C25 C28 120.3(4) . . ?
C24 C25 C28 121.9(4) . . ?
C25 C26 C27 122.2(3) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C22 C27 C26 119.8(3) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 N1 C2 117.5(3) . . ?
C6 N1 Pd1 113.19(18) . . ?
C2 N1 Pd1 129.1(2) . . ?
C1 N2 C7 112.1(2) . . ?
C1 N2 C6 120.3(2) . . ?
C7 N2 C6 127.6(2) . . ?
C1 N3 C8 110.8(2) . . ?
C1 N3 C9 125.7(2) . . ?
C8 N3 C9 123.5(2) . . ?
S1 O3 Pd1 122.81(12) . . ?
C1 Pd1 C21 98.39(13) . . ?
C1 Pd1 O3 173.02(10) . . ?
C21 Pd1 O3 88.06(11) . . ?
C1 Pd1 N1 79.43(10) . . ?
C21 Pd1 N1 176.49(11) . . ?
O3 Pd1 N1 94.24(9) . . ?
O2 S1 O1 114.62(13) . . ?
O2 S1 O3 111.48(13) . . ?
O1 S1 O3 112.49(13) . . ?
O2 S1 C22 106.41(13) . . ?
O1 S1 C22 107.15(13) . . ?
O3 S1 C22 103.80(12) . . ?
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
C1 N3 1.358(3) . ?
C1 N2 1.365(3) . ?
C1 Pd1 1.949(3) . ?
C2 N1 1.349(3) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(4) . ?
C5 H5 0.9500 . ?
C6 N1 1.337(4) . ?
C6 N2 1.416(4) . ?
C7 C8 1.334(4) . ?
C7 N2 1.386(3) . ?
C7 H7 0.9500 . ?
C8 N3 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 C14 1.394(4) . ?
C9 N3 1.443(4) . ?
C10 C11 1.395(4) . ?
C10 C18 1.521(4) . ?
C11 C12 1.371(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.531(5) . ?
C15 C16 1.488(6) . ?
C15 C17 1.499(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.512(5) . ?
C18 C19 1.519(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Pd1 2.014(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.385(4) . ?
C22 C23 1.380(4) . ?
C22 S1 1.757(3) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(5) . ?
C25 C28 1.512(4) . ?
C26 C27 1.372(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1 Pd1 2.143(2) . ?
O1 S1 1.444(2) . ?
O2 S1 1.444(2) . ?
O3 S1 1.480(2) . ?
O3 Pd1 2.1228(19) . ?
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
N1 C2 C3 C4 -1.9(4) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 N1 -1.8(4) . . . . ?
C4 C5 C6 N2 177.1(2) . . . . ?
N2 C7 C8 N3 -0.5(3) . . . . ?
C14 C9 C10 C11 -1.2(5) . . . . ?
N3 C9 C10 C11 178.4(3) . . . . ?
C14 C9 C10 C18 177.7(3) . . . . ?
N3 C9 C10 C18 -2.7(4) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C18 C10 C11 C12 -179.2(3) . . . . ?
C10 C11 C12 C13 1.9(5) . . . . ?
C11 C12 C13 C14 -2.0(5) . . . . ?
C12 C13 C14 C9 0.5(5) . . . . ?
C12 C13 C14 C15 178.1(3) . . . . ?
C10 C9 C14 C13 1.1(5) . . . . ?
N3 C9 C14 C13 -178.5(3) . . . . ?
C10 C9 C14 C15 -176.4(3) . . . . ?
N3 C9 C14 C15 3.9(5) . . . . ?
C13 C14 C15 C16 63.1(5) . . . . ?
C9 C14 C15 C16 -119.4(4) . . . . ?
C13 C14 C15 C17 -59.1(5) . . . . ?
C9 C14 C15 C17 118.4(4) . . . . ?
C9 C10 C18 C20 122.4(3) . . . . ?
C11 C10 C18 C20 -58.7(4) . . . . ?
C9 C10 C18 C19 -113.0(4) . . . . ?
C11 C10 C18 C19 65.9(4) . . . . ?
C27 C22 C23 C24 -1.3(4) . . . . ?
S1 C22 C23 C24 180.0(2) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C23 C24 C25 C28 -179.5(3) . . . . ?
C24 C25 C26 C27 -1.5(5) . . . . ?
C28 C25 C26 C27 178.6(3) . . . . ?
C23 C22 C27 C26 0.5(5) . . . . ?
S1 C22 C27 C26 179.2(3) . . . . ?
C25 C26 C27 C22 0.9(5) . . . . ?
C5 C6 N1 C2 2.2(4) . . . . ?
N2 C6 N1 C2 -176.8(2) . . . . ?
C5 C6 N1 Pd1 178.3(2) . . . . ?
N2 C6 N1 Pd1 -0.7(3) . . . . ?
C3 C2 N1 C6 -0.3(4) . . . . ?
C3 C2 N1 Pd1 -175.69(19) . . . . ?
N3 C1 N2 C7 -2.0(3) . . . . ?
Pd1 C1 N2 C7 173.05(16) . . . . ?
N3 C1 N2 C6 175.9(2) . . . . ?
Pd1 C1 N2 C6 -9.1(3) . . . . ?
C8 C7 N2 C1 1.6(3) . . . . ?
C8 C7 N2 C6 -176.1(2) . . . . ?
N1 C6 N2 C1 6.3(3) . . . . ?
C5 C6 N2 C1 -172.7(2) . . . . ?
N1 C6 N2 C7 -176.2(2) . . . . ?
C5 C6 N2 C7 4.8(4) . . . . ?
N2 C1 N3 C8 1.7(3) . . . . ?
Pd1 C1 N3 C8 -170.9(2) . . . . ?
N2 C1 N3 C9 -177.0(2) . . . . ?
Pd1 C1 N3 C9 10.4(5) . . . . ?
C7 C8 N3 C1 -0.8(3) . . . . ?
C7 C8 N3 C9 177.9(2) . . . . ?
C10 C9 N3 C1 -94.6(3) . . . . ?
C14 C9 N3 C1 85.0(3) . . . . ?
C10 C9 N3 C8 86.9(3) . . . . ?
C14 C9 N3 C8 -93.5(3) . . . . ?
N3 C1 Pd1 C21 -4.5(3) . . . . ?
N2 C1 Pd1 C21 -176.66(19) . . . . ?
N3 C1 Pd1 O3 153.0(6) . . . . ?
N2 C1 Pd1 O3 -19.2(9) . . . . ?
N3 C1 Pd1 N1 178.3(3) . . . . ?
N2 C1 Pd1 N1 6.14(18) . . . . ?
S1 O3 Pd1 C1 -58.7(8) . . . . ?
S1 O3 Pd1 C21 99.05(17) . . . . ?
S1 O3 Pd1 N1 -83.60(15) . . . . ?
C6 N1 Pd1 C1 -3.00(18) . . . . ?
C2 N1 Pd1 C1 172.6(2) . . . . ?
C6 N1 Pd1 C21 -55.0(19) . . . . ?
C2 N1 Pd1 C21 120.5(18) . . . . ?
C6 N1 Pd1 O3 174.01(18) . . . . ?
C2 N1 Pd1 O3 -10.4(2) . . . . ?
Pd1 O3 S1 O2 88.78(16) . . . . ?
Pd1 O3 S1 O1 -41.58(19) . . . . ?
Pd1 O3 S1 C22 -157.07(14) . . . . ?
C27 C22 S1 O2 -147.7(2) . . . . ?
C23 C22 S1 O2 31.0(3) . . . . ?
C27 C22 S1 O1 -24.6(3) . . . . ?
C23 C22 S1 O1 154.0(2) . . . . ?
C27 C22 S1 O3 94.6(3) . . . . ?
C23 C22 S1 O3 -86.8(2) . . . . ?
