#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313337.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_4313337
loop_
_publ_author_name
'Zengquan Qin'
'Michael C. Jennings'
'Richard J. Puddephatt'
_publ_section_title
;
 Self-Assembly in Palladium(II) and Platinum(II) Chemistry: The Biomimetic
 Approach
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1956
_journal_page_last               1965
_journal_paper_doi               10.1021/ic020322z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C51 H50 F6 N4 O10 P2 Pd S2'
_chemical_formula_weight         1225.41
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.8350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3005(3)
_cell_length_b                   20.1563(4)
_cell_length_c                   17.2929(5)
_cell_measurement_temperature    200(2)
_cell_volume                     5674.8(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega 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  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44863
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_correction_T_min  0.8435
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shoebox
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         17231
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          2.536
_refine_ls_shift/su_mean         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0837P)²+5.5370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                10570
_reflns_number_total             17231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020322z_4.cif
_cod_data_source_block           complex14b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313337
loop_
_symmetry_equiv_pos_as_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'
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
Pd Pd 0.68851(2) 0.125577(17) 0.79307(2) 0.03530(13) Uani 1 1 d . . .
P1 P 0.79223(8) 0.19382(6) 0.83521(9) 0.0415(3) Uani 1 1 d . . .
P2 P 0.64908(8) 0.19338(7) 0.69342(8) 0.0444(4) Uani 1 1 d . . .
C1 C 0.8326(3) 0.2534(3) 0.7677(4) 0.0596(17) Uani 1 1 d . . .
H1A H 0.8697 0.2845 0.7969 0.072 Uiso 1 1 calc R . .
H1B H 0.8657 0.2294 0.7303 0.072 Uiso 1 1 calc R . .
C2 C 0.7664(4) 0.2935(3) 0.7229(4) 0.0680(19) Uani 1 1 d . . .
H2A H 0.7258 0.3097 0.7592 0.082 Uiso 1 1 calc R . .
H2B H 0.7920 0.3327 0.6993 0.082 Uiso 1 1 calc R . .
C3 C 0.7229(4) 0.2529(3) 0.6602(4) 0.0672(19) Uani 1 1 d . . .
H3A H 0.7647 0.2287 0.6316 0.081 Uiso 1 1 calc R . .
H3B H 0.6941 0.2835 0.6232 0.081 Uiso 1 1 calc R . .
C1A C 0.7658(2) 0.24156(17) 0.9190(2) 0.0450(15) Uani 1 1 d G . .
C1B C 0.6882(2) 0.23482(19) 0.9481(2) 0.0612(18) Uani 1 1 d G . .
H1BA H 0.6485 0.2071 0.9223 0.073 Uiso 1 1 calc R . .
C1C C 0.6689(2) 0.2687(2) 1.0148(3) 0.094(3) Uani 1 1 d G . .
H1CA H 0.6158 0.2641 1.0346 0.113 Uiso 1 1 calc R . .
C1D C 0.7270(3) 0.3093(2) 1.0525(2) 0.102(3) Uani 1 1 d G . .
H1DA H 0.7138 0.3324 1.0981 0.122 Uiso 1 1 calc R . .
C1E C 0.8046(3) 0.3160(2) 1.0234(3) 0.100(3) Uani 1 1 d G . .
H1EA H 0.8444 0.3437 1.0492 0.120 Uiso 1 1 calc R . .
C1F C 0.82400(19) 0.2822(2) 0.9567(3) 0.070(2) Uani 1 1 d G . .
H1FA H 0.8770 0.2868 0.9369 0.084 Uiso 1 1 calc R . .
C1G C 0.88003(19) 0.14411(17) 0.8645(2) 0.0481(14) Uani 1 1 d G . .
C1H C 0.9000(2) 0.1301(2) 0.9419(2) 0.0623(17) Uani 1 1 d G . .
H1HA H 0.8691 0.1493 0.9813 0.075 Uiso 1 1 calc R . .
C1I C 0.9653(3) 0.0880(2) 0.9616(2) 0.079(2) Uani 1 1 d G . .
H1IA H 0.9790 0.0784 1.0144 0.095 Uiso 1 1 calc R . .
C1J C 1.0106(2) 0.05995(19) 0.9039(4) 0.088(3) Uani 1 1 d G . .
H1JA H 1.0552 0.0312 0.9173 0.106 Uiso 1 1 calc R . .
C1K C 0.9906(2) 0.0740(2) 0.8265(3) 0.086(2) Uani 1 1 d G . .
H1KA H 1.0216 0.0548 0.7871 0.103 Uiso 1 1 calc R . .
C1L C 0.9253(3) 0.1161(2) 0.8069(2) 0.0643(17) Uani 1 1 d G . .
H1LA H 0.9116 0.1256 0.7540 0.077 Uiso 1 1 calc R . .
C2A C 0.55714(19) 0.24092(16) 0.7120(2) 0.0462(15) Uani 1 1 d G . .
C2B C 0.5239(2) 0.28484(19) 0.65691(19) 0.0633(18) Uani 1 1 d G . .
H2BA H 0.5496 0.2906 0.6092 0.076 Uiso 1 1 calc R . .
C2C C 0.4532(2) 0.32028(18) 0.6716(2) 0.075(2) Uani 1 1 d G . .
H2CA H 0.4305 0.3503 0.6340 0.090 Uiso 1 1 calc R . .
C2D C 0.4158(2) 0.31180(19) 0.7414(3) 0.076(2) Uani 1 1 d G . .
H2DA H 0.3674 0.3360 0.7515 0.091 Uiso 1 1 calc R . .
C2E C 0.4490(2) 0.2679(2) 0.7965(2) 0.072(2) Uani 1 1 d G . .
H2EA H 0.4233 0.2621 0.8442 0.086 Uiso 1 1 calc R . .
C2F C 0.5197(2) 0.23244(17) 0.7818(2) 0.0536(15) Uani 1 1 d G . .
H2FA H 0.5423 0.2024 0.8194 0.064 Uiso 1 1 calc R . .
C2G C 0.6244(3) 0.1433(2) 0.6100(2) 0.0610(17) Uani 1 1 d G . .
C2H C 0.6886(3) 0.1125(3) 0.5740(3) 0.097(3) Uani 1 1 d G . .
H2HA H 0.7437 0.1202 0.5922 0.116 Uiso 1 1 calc R . .
C2I C 0.6721(4) 0.0706(3) 0.5114(3) 0.136(4) Uani 1 1 d G . .
H2IA H 0.7159 0.0495 0.4867 0.163 Uiso 1 1 calc R . .
C2J C 0.5914(5) 0.0594(3) 0.4847(3) 0.117(3) Uani 1 1 d G . .
H2JA H 0.5801 0.0307 0.4419 0.141 Uiso 1 1 calc R . .
C2K C 0.5272(3) 0.0902(3) 0.5208(3) 0.110(3) Uani 1 1 d G . .
H2KA H 0.4721 0.0826 0.5026 0.132 Uiso 1 1 calc R . .
C2L C 0.5437(3) 0.1322(2) 0.5834(3) 0.079(2) Uani 1 1 d G . .
H2LA H 0.4999 0.1533 0.6080 0.095 Uiso 1 1 calc R . .
N11 N 0.7229(2) 0.05742(18) 0.8802(2) 0.0377(10) Uani 1 1 d . . .
C12 C 0.6914(3) 0.0570(2) 0.9499(3) 0.0385(12) Uani 1 1 d . . .
H12A H 0.6540 0.0912 0.9619 0.046 Uiso 1 1 calc R . .
C13 C 0.7102(3) 0.0099(2) 1.0054(3) 0.0403(13) Uani 1 1 d . . .
H13A H 0.6866 0.0120 1.0545 0.048 Uiso 1 1 calc R . .
C14 C 0.7643(3) -0.0410(2) 0.9889(3) 0.0347(12) Uani 1 1 d . . .
C15 C 0.7979(3) -0.0408(2) 0.9169(3) 0.0383(12) Uani 1 1 d . . .
H15A H 0.8357 -0.0743 0.9034 0.046 Uiso 1 1 calc R . .
C16 C 0.7758(3) 0.0085(2) 0.8654(3) 0.0422(13) Uani 1 1 d . . .
H16A H 0.7993 0.0081 0.8162 0.051 Uiso 1 1 calc R . .
N17 N 0.7817(2) -0.08795(18) 1.0456(2) 0.0367(10) Uani 1 1 d . . .
H17A H 0.7637 -0.0792 1.0916 0.044 Uiso 1 1 calc R . .
C18 C 0.8236(3) -0.1465(2) 1.0388(3) 0.0381(12) Uani 1 1 d . . .
O19 O 0.8584(2) -0.16138(16) 0.9810(2) 0.0459(9) Uani 1 1 d . . .
N21 N 0.5983(2) 0.05558(18) 0.7580(2) 0.0386(10) Uani 1 1 d . . .
C22 C 0.5223(3) 0.0528(2) 0.7844(3) 0.0402(13) Uani 1 1 d . . .
H22A H 0.5047 0.0877 0.8165 0.048 Uiso 1 1 calc R . .
C23 C 0.4692(3) 0.0018(2) 0.7668(3) 0.0416(13) Uani 1 1 d . . .
H23A H 0.4153 0.0027 0.7854 0.050 Uiso 1 1 calc R . .
C24 C 0.4933(3) -0.0513(2) 0.7220(3) 0.0373(12) Uani 1 1 d . . .
C25 C 0.5720(3) -0.0477(3) 0.6940(3) 0.0438(13) Uani 1 1 d . . .
H25A H 0.5912 -0.0818 0.6615 0.053 Uiso 1 1 calc R . .
C26 C 0.6213(3) 0.0050(3) 0.7137(3) 0.0459(14) Uani 1 1 d . . .
H26A H 0.6751 0.0059 0.6949 0.055 Uiso 1 1 calc R . .
N27 N 0.4380(2) -0.10384(19) 0.7087(3) 0.0413(11) Uani 1 1 d . . .
H27A H 0.3885 -0.0988 0.7260 0.050 Uiso 1 1 calc R . .
C28 C 0.4532(3) -0.1620(2) 0.6715(3) 0.0407(13) Uani 1 1 d . . .
O29 O 0.5169(2) -0.17255(17) 0.6388(2) 0.0516(10) Uani 1 1 d . . .
C31 C 0.8871(3) -0.2871(2) 1.1717(3) 0.0384(12) Uani 1 1 d . . .
C32 C 0.7740(4) -0.2324(3) 1.2280(3) 0.0509(15) Uani 1 1 d . . .
H32A H 0.7368 -0.2291 1.2684 0.061 Uiso 1 1 calc R . .
C33 C 0.7684(3) -0.1871(2) 1.1654(3) 0.0474(14) Uani 1 1 d . . .
H33A H 0.7270 -0.1538 1.1634 0.057 Uiso 1 1 calc R . .
C34 C 0.8229(3) -0.1915(2) 1.1076(3) 0.0350(12) Uani 1 1 d . . .
C35 C 0.8832(3) -0.2419(2) 1.1105(3) 0.0375(12) Uani 1 1 d . . .
H35A H 0.9212 -0.2450 1.0708 0.045 Uiso 1 1 calc R . .
C36 C 0.8330(3) -0.2810(3) 1.2307(3) 0.0505(15) Uani 1 1 d . . .
H36A H 0.8367 -0.3108 1.2733 0.061 Uiso 1 1 calc R . .
F41 F 0.5084(5) 0.1491(4) 1.1186(4) 0.205(4) Uani 1 1 d . . .
F42 F 0.4071(3) 0.0870(3) 1.1048(3) 0.1270(18) Uani 1 1 d . . .
F43 F 0.5137(5) 0.0616(4) 1.0617(4) 0.203(4) Uani 1 1 d . . .
C44 C 0.4694(5) 0.1137(5) 1.0713(5) 0.086(2) Uani 1 1 d . . .
S45 S 0.44346(12) 0.15312(10) 0.98074(11) 0.0732(5) Uani 1 1 d . . .
O46 O 0.3848(6) 0.1982(4) 1.0003(4) 0.178(4) Uani 1 1 d . . .
O47 O 0.5181(4) 0.1697(4) 0.9545(4) 0.189(4) Uani 1 1 d . . .
O48 O 0.4036(4) 0.1037(3) 0.9322(3) 0.116(2) Uani 1 1 d . . .
F51 F 0.1510(4) -0.0178(4) 0.6340(4) 0.185(3) Uani 1 1 d . . .
F52 F 0.2643(4) 0.0343(3) 0.6397(3) 0.140(2) Uani 1 1 d . . .
F53 F 0.1564(3) 0.0761(3) 0.6892(3) 0.138(2) Uani 1 1 d . . .
C54 C 0.1993(6) 0.0201(4) 0.6783(5) 0.095(3) Uani 1 1 d . . .
S55 S 0.22383(9) -0.01957(6) 0.76924(9) 0.0491(4) Uani 1 1 d . . .
O56 O 0.2726(2) 0.03037(18) 0.8089(2) 0.0583(11) Uani 1 1 d . . .
O57 O 0.2699(2) -0.07654(19) 0.7474(3) 0.0772(14) Uani 1 1 d . . .
O58 O 0.1468(2) -0.0323(2) 0.8018(3) 0.0785(14) Uani 1 1 d . . .
C61 C 0.9298(9) -0.0762(7) 0.6914(11) 0.244(8) Uani 1 1 d D . .
H61A H 0.9115 -0.0831 0.7439 0.366 Uiso 1 1 calc R . .
H61B H 0.9820 -0.0521 0.6938 0.366 Uiso 1 1 calc R . .
H61C H 0.9373 -0.1193 0.6665 0.366 Uiso 1 1 calc R . .
C62 C 0.8687(6) -0.0383(5) 0.6469(6) 0.103(3) Uani 1 1 d D . .
C63 C 0.8716(17) -0.0488(12) 0.5683(10) 0.48(2) Uani 1 1 d D . .
H63A H 0.8247 -0.0269 0.5415 0.714 Uiso 1 1 calc R . .
H63B H 0.8694 -0.0965 0.5577 0.714 Uiso 1 1 calc R . .
H63C H 0.9228 -0.0305 0.5499 0.714 Uiso 1 1 calc R . .
O64 O 0.8207(4) -0.0046(4) 0.6759(4) 0.142(3) Uani 1 1 d D . .
O71 O 0.9049(7) 0.1729(8) 0.6093(8) 0.120(4) Uani 0.50 1 d PD A 1
H71A H 0.8776 0.1376 0.6048 0.180 Uiso 0.50 1 calc PR A 1
C72 C 0.9883(11) 0.1580(12) 0.6139(16) 0.185(13) Uani 0.50 1 d PD A 1
H72A H 1.0081 0.1533 0.5616 0.278 Uiso 0.50 1 calc PR A 1
H72B H 0.9971 0.1163 0.6423 0.278 Uiso 0.50 1 calc PR A 1
H72C H 1.0184 0.1938 0.6411 0.278 Uiso 0.50 1 calc PR A 1
O81 O 0.8375(16) 0.1663(10) 0.472(2) 0.36(2) Uani 0.50 1 d PD B 2
H81A H 0.8040 0.1839 0.5013 0.533 Uiso 0.50 1 calc PR B 2
C82 C 0.9105(19) 0.1504(15) 0.515(2) 0.60(6) Uani 0.50 1 d PD B 2
H82A H 0.9050 0.1066 0.5389 0.907 Uiso 0.50 1 calc PR B 2
H82B H 0.9207 0.1837 0.5559 0.907 Uiso 0.50 1 calc PR B 2
H82C H 0.9566 0.1500 0.4809 0.907 Uiso 0.50 1 calc PR B 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'
F F 0.0171 0.0103 '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'
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
N11 Pd N21 85.75(15) . . ?
N11 Pd P2 176.09(11) . . ?
N21 Pd P2 90.98(11) . . ?
N11 Pd P1 89.89(11) . . ?
N21 Pd P1 175.14(11) . . ?
P2 Pd P1 93.29(5) . . ?
C1G P1 C1A 106.7(2) . . ?
C1G P1 C1 103.9(2) . . ?
C1A P1 C1 105.7(3) . . ?
C1G P1 Pd 108.80(13) . . ?
C1A P1 Pd 112.10(13) . . ?
C1 P1 Pd 118.8(2) . . ?
C2G P2 C3 104.1(3) . . ?
C2G P2 C2A 106.5(2) . . ?
C3 P2 C2A 105.8(2) . . ?
C2G P2 Pd 108.48(16) . . ?
C3 P2 Pd 118.2(2) . . ?
C2A P2 Pd 112.84(13) . . ?
C2 C1 P1 113.9(4) . . ?
C3 C2 C1 111.9(5) . . ?
C2 C3 P2 115.3(5) . . ?
C1B C1A C1F 120.0 . . ?
C1B C1A P1 119.6(2) . . ?
C1F C1A P1 120.3(2) . . ?
C1A C1B C1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1F C1E C1D 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1H C1G C1L 120.0 . . ?
C1H C1G P1 122.0(2) . . ?
C1L C1G P1 117.9(2) . . ?
C1G C1H C1I 120.0 . . ?
C1J C1I C1H 120.0 . . ?
C1I C1J C1K 120.0 . . ?
C1L C1K C1J 120.0 . . ?
C1K C1L C1G 120.0 . . ?
C2B C2A C2F 120.0 . . ?
C2B C2A P2 120.7(2) . . ?
C2F C2A P2 119.3(2) . . ?
C2A C2B C2C 120.0 . . ?
C2B C2C C2D 120.0 . . ?
C2E C2D C2C 120.0 . . ?
C2F C2E C2D 120.0 . . ?
C2E C2F C2A 120.0 . . ?
C2H C2G C2L 120.0 . . ?
C2H C2G P2 118.0(3) . . ?
C2L C2G P2 122.0(3) . . ?
C2G C2H C2I 120.0 . . ?
C2J C2I C2H 120.0 . . ?
C2I C2J C2K 120.0 . . ?
C2J C2K C2L 120.0 . . ?
C2K C2L C2G 120.0 . . ?
C12 N11 C16 116.6(4) . . ?
C12 N11 Pd 123.6(3) . . ?
C16 N11 Pd 119.7(3) . . ?
N11 C12 C13 123.6(4) . . ?
C12 C13 C14 119.2(5) . . ?
N17 C14 C15 124.3(4) . . ?
N17 C14 C13 118.0(4) . . ?
C15 C14 C13 117.7(4) . . ?
C16 C15 C14 118.8(4) . . ?
N11 C16 C15 124.0(5) . . ?
C18 N17 C14 127.9(4) . . ?
O19 C18 N17 122.7(5) . . ?
O19 C18 C34 121.8(4) . . ?
N17 C18 C34 115.5(5) . . ?
C26 N21 C22 116.9(4) . . ?
C26 N21 Pd 117.6(3) . . ?
C22 N21 Pd 124.9(3) . . ?
N21 C22 C23 122.7(5) . . ?
C22 C23 C24 120.6(5) . . ?
C23 C24 C25 116.4(4) . . ?
C23 C24 N27 118.4(4) . . ?
C25 C24 N27 125.2(4) . . ?
C26 C25 C24 119.6(5) . . ?
N21 C26 C25 123.9(5) . . ?
C28 N27 C24 126.5(4) . . ?
O29 C28 N27 123.0(5) . . ?
O29 C28 C31 120.7(4) . 4 ?
N27 C28 C31 116.3(5) . 4 ?
C36 C31 C35 119.5(5) . . ?
C36 C31 C28 123.3(5) . 4_656 ?
C35 C31 C28 117.1(5) . 4_656 ?
C36 C32 C33 120.4(5) . . ?
C34 C33 C32 119.6(5) . . ?
C33 C34 C35 119.6(5) . . ?
C33 C34 C18 124.7(4) . . ?
C35 C34 C18 115.6(5) . . ?
C31 C35 C34 120.2(5) . . ?
C32 C36 C31 120.5(5) . . ?
F41 C44 F43 106.3(8) . . ?
F41 C44 F42 109.3(8) . . ?
F43 C44 F42 100.1(8) . . ?
F41 C44 S45 114.4(7) . . ?
F43 C44 S45 111.0(6) . . ?
F42 C44 S45 114.5(5) . . ?
O47 S45 O46 124.4(6) . . ?
O47 S45 O48 111.2(5) . . ?
O46 S45 O48 107.6(5) . . ?
O47 S45 C44 103.0(4) . . ?
O46 S45 C44 102.4(4) . . ?
O48 S45 C44 106.5(4) . . ?
F52 C54 F51 107.8(8) . . ?
F52 C54 F53 109.1(7) . . ?
F51 C54 F53 105.5(8) . . ?
F52 C54 S55 113.2(7) . . ?
F51 C54 S55 110.7(7) . . ?
F53 C54 S55 110.3(6) . . ?
O58 S55 O57 116.3(3) . . ?
O58 S55 O56 114.6(3) . . ?
O57 S55 O56 113.7(3) . . ?
O58 S55 C54 105.4(4) . . ?
O57 S55 C54 102.9(4) . . ?
O56 S55 C54 101.5(4) . . ?
O64 C62 C63 124.7(13) . . ?
O64 C62 C61 122.6(11) . . ?
C63 C62 C61 112.7(13) . . ?
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
Pd N11 2.095(4) . ?
Pd N21 2.105(4) . ?
Pd P2 2.2673(14) . ?
Pd P1 2.2715(13) . ?
P1 C1G 1.799(3) . ?
P1 C1A 1.810(3) . ?
P1 C1 1.821(6) . ?
P2 C2G 1.789(4) . ?
P2 C3 1.813(6) . ?
P2 C2A 1.821(3) . ?
C1 C2 1.529(8) . ?
C2 C3 1.508(9) . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B C1C 1.3900 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C1G C1H 1.3900 . ?
C1G C1L 1.3900 . ?
C1H C1I 1.3900 . ?
C1I C1J 1.3900 . ?
C1J C1K 1.3900 . ?
C1K C1L 1.3900 . ?
C2A C2B 1.3900 . ?
C2A C2F 1.3900 . ?
C2B C2C 1.3900 . ?
C2C C2D 1.3900 . ?
C2D C2E 1.3900 . ?
C2E C2F 1.3900 . ?
C2G C2H 1.3900 . ?
C2G C2L 1.3900 . ?
C2H C2I 1.3900 . ?
C2I C2J 1.3900 . ?
C2J C2K 1.3900 . ?
C2K C2L 1.3900 . ?
N11 C12 1.333(6) . ?
N11 C16 1.343(6) . ?
C12 C13 1.375(7) . ?
C13 C14 1.391(6) . ?
C14 N17 1.381(6) . ?
C14 C15 1.386(7) . ?
C15 C16 1.372(7) . ?
N17 C18 1.371(6) . ?
C18 O19 1.212(6) . ?
C18 C34 1.497(7) . ?
N21 C26 1.339(6) . ?
N21 C22 1.343(6) . ?
C22 C23 1.368(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.395(7) . ?
C24 N27 1.403(6) . ?
C25 C26 1.365(7) . ?
N27 C28 1.365(6) . ?
C28 O29 1.226(6) . ?
C28 C31 1.488(7) 4 ?
C31 C36 1.386(8) . ?
C31 C35 1.396(7) . ?
C31 C28 1.488(7) 4_656 ?
C32 C36 1.372(7) . ?
C32 C33 1.415(8) . ?
C33 C34 1.373(7) . ?
C34 C35 1.412(7) . ?
F41 C44 1.237(9) . ?
F42 C44 1.308(8) . ?
F43 C44 1.290(9) . ?
C44 S45 1.789(7) . ?
S45 O47 1.362(6) . ?
S45 O46 1.374(7) . ?
S45 O48 1.437(6) . ?
F51 C54 1.317(9) . ?
F52 C54 1.312(10) . ?
F53 C54 1.345(9) . ?
C54 S55 1.791(9) . ?
S55 O58 1.425(4) . ?
S55 O57 1.433(4) . ?
S55 O56 1.436(4) . ?
C61 C62 1.447(14) . ?
C62 O64 1.167(9) . ?
C62 C63 1.379(17) . ?
O71 C72 1.391(10) . ?
O81 C82 1.411(10) . ?
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
N17 H17A O56 0.88 2.09 2.947(5) 163.4 3_657
N27 H27A O57 0.88 2.04 2.904(6) 168.9 .
