#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:14:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180174 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/70/7107044.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_7107044
loop_
_publ_author_name
'Ryo Sekiya'
'Reiko Kuroda'
_publ_section_title
;
 Pd2+***O3SR⁻ interaction encourages anion encapsulation in a
 quadruply-stranded Pd complex to achieve chirality or high solubility
;
_journal_name_full               Chem.Commun.
_journal_page_first              12346
_journal_paper_doi               10.1039/c1cc14982b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C100 H80 N8 O12 Pd2, 4(C10 H7 O3 S), 4(C3 H7 N O)'
_chemical_formula_sum            'C152 H136 N12 O28 Pd2 S4'
_chemical_formula_weight         2919.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2009-07-23T14:22:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.546(7)
_cell_angle_beta                 108.332(7)
_cell_angle_gamma                109.447(7)
_cell_formula_units_Z            1
_cell_length_a                   14.075(6)
_cell_length_b                   16.502(7)
_cell_length_c                   19.601(8)
_cell_measurement_reflns_used    5884
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.33
_cell_volume                     4018(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32666
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.9344
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         16175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0799P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                10148
_reflns_number_total             16175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14982b.txt
_cod_data_source_block           1ONs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7107044
loop_
_space_group_symop_operation_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
C1 C 0.7455(4) 0.8222(3) 0.7263(3) 0.0330(13) Uani 1 1 d .
H1 H 0.7595 0.8759 0.7545 0.04 Uiso 1 1 calc R
C2 C 0.6491(4) 0.7541(3) 0.7129(3) 0.0377(14) Uani 1 1 d .
H2 H 0.5973 0.7606 0.732 0.045 Uiso 1 1 calc R
C3 C 0.6295(4) 0.6775(3) 0.6720(3) 0.0356(14) Uani 1 1 d .
H3 H 0.5636 0.6301 0.6626 0.043 Uiso 1 1 calc R
C4 C 0.7046(4) 0.6683(3) 0.6441(3) 0.0255(12) Uani 1 1 d .
C5 C 0.7992(4) 0.7385(3) 0.6590(2) 0.0218(11) Uani 1 1 d .
H5 H 0.8515 0.7336 0.6397 0.026 Uiso 1 1 calc R
C6 C 0.6867(4) 0.5880(3) 0.5965(3) 0.0297(12) Uani 1 1 d .
H6A H 0.6649 0.5956 0.5447 0.036 Uiso 1 1 calc R
H6B H 0.7535 0.5753 0.609 0.036 Uiso 1 1 calc R
C7 C 0.5706(4) 0.4383(3) 0.5672(3) 0.0323(13) Uani 1 1 d .
C8 C 0.4881(4) 0.3734(3) 0.5789(3) 0.0375(14) Uani 1 1 d .
H8 H 0.4587 0.386 0.6137 0.045 Uiso 1 1 calc R
C9 C 0.4486(5) 0.2910(3) 0.5403(3) 0.0402(15) Uani 1 1 d .
H9 H 0.3909 0.2473 0.5482 0.048 Uiso 1 1 calc R
C10 C 0.4906(4) 0.2694(3) 0.4898(3) 0.0340(13) Uani 1 1 d .
C11 C 0.5728(4) 0.3360(3) 0.4777(3) 0.0323(13) Uani 1 1 d .
H11 H 0.6019 0.3235 0.4427 0.039 Uiso 1 1 calc R
C12 C 0.6127(4) 0.4197(3) 0.5157(3) 0.0320(13) Uani 1 1 d .
H12 H 0.6685 0.4643 0.5068 0.038 Uiso 1 1 calc R
C13 C 0.4419(4) 0.1792(4) 0.4491(3) 0.0355(14) Uani 1 1 d .
C14 C 0.5059(4) 0.1425(4) 0.4197(3) 0.0384(14) Uani 1 1 d .
C15 C 0.6188(4) 0.1694(4) 0.4497(3) 0.0352(14) Uani 1 1 d .
H15 H 0.6577 0.2146 0.4907 0.042 Uiso 1 1 calc R
C16 C 0.6734(4) 0.1313(3) 0.4204(3) 0.0315(13) Uani 1 1 d .
H16 H 0.7494 0.15 0.4418 0.038 Uiso 1 1 calc R
C17 C 0.6185(4) 0.0658(3) 0.3599(3) 0.0317(13) Uani 1 1 d .
C18 C 0.5065(5) 0.0370(4) 0.3304(3) 0.0486(17) Uani 1 1 d .
H18 H 0.4679 -0.0086 0.2895 0.058 Uiso 1 1 calc R
C19 C 0.4521(5) 0.0750(4) 0.3606(4) 0.0511(18) Uani 1 1 d .
H19 H 0.3758 0.0545 0.3405 0.061 Uiso 1 1 calc R
C20 C 0.6267(4) -0.0275(3) 0.2671(3) 0.0324(13) Uani 1 1 d .
H20A H 0.5819 -0.0043 0.2295 0.039 Uiso 1 1 calc R
H20B H 0.5789 -0.0823 0.2758 0.039 Uiso 1 1 calc R
C21 C 0.7089(4) -0.0454(3) 0.2408(3) 0.0220(11) Uani 1 1 d .
C22 C 0.8141(4) 0.0094(3) 0.2668(3) 0.0249(12) Uani 1 1 d .
H22 H 0.8357 0.0581 0.3034 0.03 Uiso 1 1 calc R
C23 C 0.6766(4) -0.1152(3) 0.1862(2) 0.0248(12) Uani 1 1 d .
H23 H 0.6033 -0.1531 0.1663 0.03 Uiso 1 1 calc R
C24 C 0.7524(4) -0.1291(3) 0.1611(3) 0.0263(12) Uani 1 1 d .
H24 H 0.7319 -0.1776 0.1246 0.032 Uiso 1 1 calc R
C25 C 0.8568(4) -0.0726(3) 0.1891(3) 0.0257(12) Uani 1 1 d .
H25 H 0.9082 -0.0819 0.171 0.031 Uiso 1 1 calc R
C26 C 0.8909(4) 1.0316(3) 0.6323(3) 0.0274(12) Uani 1 1 d .
H26 H 0.8967 1.0632 0.6761 0.033 Uiso 1 1 calc R
C27 C 0.8610(5) 1.0616(3) 0.5682(3) 0.0332(13) Uani 1 1 d .
H27 H 0.8454 1.1134 0.5676 0.04 Uiso 1 1 calc R
C28 C 0.8531(4) 1.0170(3) 0.5038(3) 0.0328(13) Uani 1 1 d .
H28 H 0.8327 1.0377 0.459 0.039 Uiso 1 1 calc R
C29 C 0.8757(4) 0.9416(3) 0.5062(3) 0.0213(11) Uani 1 1 d .
C30 C 0.9051(4) 0.9145(3) 0.5722(2) 0.0202(11) Uani 1 1 d .
H30 H 0.9209 0.8628 0.5739 0.024 Uiso 1 1 calc R
C31 C 0.8712(4) 0.8894(3) 0.4392(3) 0.0233(11) Uani 1 1 d .
H31A H 0.9059 0.9287 0.4101 0.028 Uiso 1 1 calc R
H31B H 0.9093 0.8486 0.4534 0.028 Uiso 1 1 calc R
C32 C 0.7382(4) 0.7842(3) 0.3378(3) 0.0278(12) Uani 1 1 d .
C33 C 0.6290(4) 0.7400(3) 0.2984(3) 0.0312(13) Uani 1 1 d .
H33 H 0.5767 0.752 0.3138 0.037 Uiso 1 1 calc R
C34 C 0.5968(4) 0.6793(3) 0.2376(3) 0.0282(12) Uani 1 1 d .
H34 H 0.5222 0.6505 0.2108 0.034 Uiso 1 1 calc R
C35 C 0.6720(4) 0.6592(3) 0.2142(3) 0.0232(11) Uani 1 1 d .
C36 C 0.7811(4) 0.7054(3) 0.2534(3) 0.0250(11) Uani 1 1 d .
H36 H 0.8335 0.6943 0.2375 0.03 Uiso 1 1 calc R
C37 C 0.8145(4) 0.7670(3) 0.3150(3) 0.0272(12) Uani 1 1 d .
H37 H 0.889 0.7972 0.3413 0.033 Uiso 1 1 calc R
C38 C 0.6318(4) 0.5931(3) 0.1475(3) 0.0262(12) Uani 1 1 d .
C39 C 0.6914(4) 0.5363(3) 0.1397(3) 0.0257(12) Uani 1 1 d .
C40 C 0.6646(4) 0.4896(3) 0.0698(3) 0.0266(12) Uani 1 1 d .
H40 H 0.6141 0.4993 0.0288 0.032 Uiso 1 1 calc R
C41 C 0.7107(4) 0.4302(3) 0.0603(3) 0.0299(13) Uani 1 1 d .
H41 H 0.6928 0.3997 0.013 0.036 Uiso 1 1 calc R
C42 C 0.7843(4) 0.4149(3) 0.1209(3) 0.0259(12) Uani 1 1 d .
C43 C 0.8125(4) 0.4607(3) 0.1902(3) 0.0261(12) Uani 1 1 d .
H43 H 0.8633 0.4513 0.2311 0.031 Uiso 1 1 calc R
C44 C 0.7646(4) 0.5207(3) 0.1984(3) 0.0258(12) Uani 1 1 d .
H44 H 0.7829 0.5515 0.2457 0.031 Uiso 1 1 calc R
C45 C 0.8896(4) 0.3318(3) 0.1689(3) 0.0315(13) Uani 1 1 d .
H45A H 0.853 0.317 0.2048 0.038 Uiso 1 1 calc R
H45B H 0.9572 0.3827 0.1923 0.038 Uiso 1 1 calc R
C46 C 0.9144(4) 0.2555(3) 0.1451(3) 0.0233(11) Uani 1 1 d .
C47 C 0.9540(4) 0.2119(3) 0.1995(3) 0.0273(12) Uani 1 1 d .
H47 H 0.9617 0.2305 0.2481 0.033 Uiso 1 1 calc R
C48 C 0.9052(4) 0.2283(3) 0.0752(3) 0.0307(13) Uani 1 1 d .
H48 H 0.8785 0.2571 0.0369 0.037 Uiso 1 1 calc R
C49 C 0.9344(4) 0.1599(3) 0.0607(3) 0.0286(12) Uani 1 1 d .
H49 H 0.9287 0.1409 0.0126 0.034 Uiso 1 1 calc R
C50 C 0.9724(4) 0.1191(3) 0.1175(3) 0.0255(12) Uani 1 1 d .
H50 H 0.9924 0.0715 0.1076 0.031 Uiso 1 1 calc R
C101 C 0.1344(4) 0.6867(3) 0.6179(3) 0.0319(13) Uani 1 1 d .
C102 C 0.2232(5) 0.7375(4) 0.6804(3) 0.0425(15) Uani 1 1 d .
H102 H 0.2258 0.7915 0.7014 0.051 Uiso 1 1 calc R
C103 C 0.3079(5) 0.7077(4) 0.7114(3) 0.0441(16) Uani 1 1 d .
H103 H 0.3686 0.7421 0.7524 0.053 Uiso 1 1 calc R
C104 C 0.3010(5) 0.6289(4) 0.6815(3) 0.0404(15) Uani 1 1 d .
C105 C 0.2154(4) 0.5770(3) 0.6200(3) 0.0339(13) Uani 1 1 d .
C106 C 0.1287(5) 0.6094(4) 0.5883(3) 0.0415(15) Uani 1 1 d .
H106 H 0.0685 0.5758 0.5467 0.05 Uiso 1 1 calc R
C107 C 0.3870(5) 0.5951(4) 0.7141(4) 0.0472(16) Uani 1 1 d .
H107 H 0.4474 0.6279 0.7558 0.057 Uiso 1 1 calc R
C108 C 0.3786(5) 0.5184(4) 0.6842(3) 0.0408(15) Uani 1 1 d .
H108 H 0.4347 0.4973 0.7047 0.049 Uiso 1 1 calc R
C109 C 0.2902(5) 0.4673(4) 0.6238(4) 0.0475(16) Uani 1 1 d .
H109 H 0.2872 0.4123 0.6046 0.057 Uiso 1 1 calc R
C110 C 0.2079(5) 0.4951(4) 0.5919(4) 0.0485(17) Uani 1 1 d .
H110 H 0.1471 0.4595 0.5515 0.058 Uiso 1 1 calc R
C201 C 0.7816(4) 0.9635(3) 0.8872(3) 0.0250(12) Uani 1 1 d .
C202 C 0.6701(4) 0.9415(3) 0.8496(3) 0.0292(12) Uani 1 1 d .
H202 H 0.6458 0.9765 0.8163 0.035 Uiso 1 1 calc R
C203 C 0.5980(4) 0.8701(4) 0.8616(3) 0.0353(14) Uani 1 1 d .
H203 H 0.5233 0.8566 0.8374 0.042 Uiso 1 1 calc R
C204 C 0.6323(4) 0.8153(3) 0.9096(3) 0.0298(13) Uani 1 1 d .
C205 C 0.7448(4) 0.8405(3) 0.9478(3) 0.0264(12) Uani 1 1 d .
C206 C 0.8176(4) 0.9146(3) 0.9359(3) 0.0241(11) Uani 1 1 d .
H206 H 0.8925 0.931 0.9617 0.029 Uiso 1 1 calc R
C207 C 0.5605(5) 0.7391(4) 0.9216(3) 0.0371(14) Uani 1 1 d .
H207 H 0.4853 0.7228 0.8971 0.044 Uiso 1 1 calc R
C208 C 0.5977(5) 0.6883(4) 0.9681(3) 0.0410(15) Uani 1 1 d .
H208 H 0.5482 0.6369 0.9752 0.049 Uiso 1 1 calc R
C209 C 0.7069(5) 0.7113(3) 1.0051(3) 0.0366(14) Uani 1 1 d .
H209 H 0.7314 0.6748 1.0366 0.044 Uiso 1 1 calc R
C210 C 0.7807(5) 0.7860(3) 0.9970(3) 0.0332(13) Uani 1 1 d .
H210 H 0.8552 0.8016 1.0239 0.04 Uiso 1 1 calc R
C301 C 0.3328(5) 0.9817(4) 0.9539(4) 0.0564(18) Uani 1 1 d .
H30A H 0.3333 1.0134 0.9976 0.085 Uiso 1 1 calc R
H30B H 0.2612 0.9632 0.9163 0.085 Uiso 1 1 calc R
H30C H 0.386 1.0199 0.9357 0.085 Uiso 1 1 calc R
C302 C 0.3785(6) 0.8951(5) 1.0484(4) 0.066(2) Uani 1 1 d .
H30D H 0.3702 0.9426 1.0747 0.099 Uiso 1 1 calc R
H30E H 0.4517 0.8958 1.0707 0.099 Uiso 1 1 calc R
H30F H 0.3267 0.8392 1.0507 0.099 Uiso 1 1 calc R
C303 C 0.3648(5) 0.8517(5) 0.9238(5) 0.071(2) Uani 1 1 d .
H303 H 0.3816 0.8029 0.9393 0.086 Uiso 1 1 calc R
C401 C 0.6702(7) 0.5312(5) 0.8613(5) 0.099(3) Uani 1 1 d .
H40A H 0.6684 0.5785 0.8923 0.149 Uiso 1 1 calc R
H40B H 0.6952 0.4916 0.8916 0.149 Uiso 1 1 calc R
H40C H 0.5978 0.499 0.8261 0.149 Uiso 1 1 calc R
C402 C 0.8000(7) 0.6602(5) 0.8476(5) 0.093(3) Uani 1 1 d .
H40D H 0.7721 0.6813 0.8818 0.14 Uiso 1 1 calc R
H40E H 0.7906 0.6906 0.8056 0.14 Uiso 1 1 calc R
H40F H 0.8767 0.6716 0.8721 0.14 Uiso 1 1 calc R
C403 C 0.7578(12) 0.5203(10) 0.7775(5) 0.148(6) Uani 1 1 d .
H403 H 0.7174 0.4597 0.7624 0.178 Uiso 1 1 calc R
N1 N 0.8191(3) 0.8139(2) 0.7004(2) 0.0259(10) Uani 1 1 d .
N2 N 0.8890(3) -0.0033(2) 0.2422(2) 0.0238(10) Uani 1 1 d .
N3 N 0.9126(3) 0.9574(2) 0.6345(2) 0.0205(9) Uani 1 1 d .
N4 N 0.9819(3) 0.1445(2) 0.1858(2) 0.0252(10) Uani 1 1 d .
N301 N 0.3591(4) 0.9063(3) 0.9718(3) 0.0387(12) Uani 1 1 d .
N401 N 0.7418(5) 0.5669(4) 0.8230(3) 0.0585(15) Uani 1 1 d .
O1 O 0.6036(3) 0.5184(2) 0.6081(2) 0.0365(9) Uani 1 1 d .
O2 O 0.3465(3) 0.1369(2) 0.4383(2) 0.0426(10) Uani 1 1 d .
O3 O 0.6801(3) 0.0339(2) 0.33261(18) 0.0327(9) Uani 1 1 d .
O4 O 0.7599(3) 0.8419(2) 0.39737(18) 0.0286(8) Uani 1 1 d .
O5 O 0.5454(3) 0.5841(2) 0.10017(18) 0.0319(9) Uani 1 1 d .
O6 O 0.8220(3) 0.3523(2) 0.10671(18) 0.0336(9) Uani 1 1 d .
O101 O 0.0456(3) 0.7620(3) 0.5153(2) 0.0485(11) Uani 1 1 d .
O102 O 0.0419(3) 0.7924(2) 0.63517(19) 0.0344(9) Uani 1 1 d .
O103 O -0.0710(3) 0.6538(2) 0.5608(2) 0.0475(11) Uani 1 1 d .
O201 O 0.8382(3) 1.1262(2) 0.87485(19) 0.0335(9) Uani 1 1 d .
O202 O 0.8597(3) 1.0278(2) 0.78996(18) 0.0366(10) Uani 1 1 d .
O203 O 0.9789(3) 1.0664(2) 0.91616(19) 0.0331(9) Uani 1 1 d .
O301 O 0.3491(4) 0.8608(4) 0.8581(3) 0.0791(17) Uani 1 1 d .
O401 O 0.8422(5) 0.5665(4) 0.7504(3) 0.0986(19) Uani 1 1 d .
S101 S 0.02758(11) 0.72627(8) 0.57825(7) 0.0296(3) Uani 1 1 d .
S201 S 0.87249(11) 1.05355(8) 0.86526(7) 0.0257(3) Uani 1 1 d .
Pd1 Pd 0.96344(3) 0.91095(2) 0.72754(2) 0.01827(11) 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 0 '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 0.006 '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
N1 C1 C2 121.2(5) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
C3 C2 C1 119.0(5) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 120.4(5) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 118.1(4) . .
C5 C4 C6 118.5(5) . .
C3 C4 C6 123.3(5) . .
N1 C5 C4 121.4(5) . .
N1 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
O1 C6 C4 107.4(4) . .
O1 C6 H6A 110.2 . .
C4 C6 H6A 110.2 . .
O1 C6 H6B 110.2 . .
C4 C6 H6B 110.2 . .
H6A C6 H6B 108.5 . .
O1 C7 C8 115.4(5) . .
O1 C7 C12 124.8(5) . .
C8 C7 C12 119.8(5) . .
C9 C8 C7 120.0(5) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 121.8(5) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C9 C10 C11 117.5(5) . .
C9 C10 C13 118.5(5) . .
C11 C10 C13 123.8(5) . .
C12 C11 C10 121.2(5) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C7 119.6(5) . .
C11 C12 H12 120.2 . .
C7 C12 H12 120.2 . .
O2 C13 C14 121.0(5) . .
O2 C13 C10 118.8(5) . .
C14 C13 C10 120.1(5) . .
C19 C14 C15 117.6(5) . .
C19 C14 C13 118.3(5) . .
C15 C14 C13 124.0(5) . .
C16 C15 C14 121.1(5) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 120.6(5) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
O3 C17 C16 116.5(5) . .
O3 C17 C18 124.2(5) . .
C16 C17 C18 119.3(5) . .
C19 C18 C17 119.8(5) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C14 121.7(5) . .
C18 C19 H19 119.1 . .
C14 C19 H19 119.2 . .
O3 C20 C21 109.4(4) . .
O3 C20 H20A 109.8 . .
C21 C20 H20A 109.8 . .
O3 C20 H20B 109.8 . .
C21 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
C22 C21 C23 119.0(5) . .
C22 C21 C20 121.0(4) . .
C23 C21 C20 119.9(4) . .
N2 C22 C21 122.3(4) . .
N2 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C21 C23 C24 119.1(5) . .
C21 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C25 C24 C23 119.6(4) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
N2 C25 C24 121.6(5) . .
N2 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
N3 C26 C27 121.0(4) . .
N3 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C28 120.4(5) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C29 C28 C27 118.4(5) . .
C29 C28 H28 120.8 . .
C27 C28 H28 120.8 . .
C30 C29 C28 118.5(4) . .
C30 C29 C31 119.2(4) . .
C28 C29 C31 122.3(5) . .
N3 C30 C29 123.2(4) . .
N3 C30 H30 118.4 . .
C29 C30 H30 118.4 . .
O4 C31 C29 107.2(4) . .
O4 C31 H31A 110.3 . .
C29 C31 H31A 110.3 . .
O4 C31 H31B 110.3 . .
C29 C31 H31B 110.3 . .
H31A C31 H31B 108.5 . .
O4 C32 C37 125.4(5) . .
O4 C32 C33 114.7(4) . .
C37 C32 C33 119.8(5) . .
C34 C33 C32 120.2(5) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 121.2(5) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C36 C35 C34 117.9(4) . .
C36 C35 C38 123.6(5) . .
C34 C35 C38 118.5(4) . .
C37 C36 C35 121.4(5) . .
C37 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C32 C37 C36 119.5(5) . .
C32 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
O5 C38 C39 120.6(4) . .
O5 C38 C35 118.5(5) . .
C39 C38 C35 120.8(4) . .
C44 C39 C40 118.5(5) . .
C44 C39 C38 123.0(4) . .
C40 C39 C38 118.3(5) . .
C41 C40 C39 120.8(5) . .
C41 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
C40 C41 C42 119.7(4) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
O6 C42 C43 124.0(4) . .
O6 C42 C41 115.4(4) . .
C43 C42 C41 120.5(4) . .
C42 C43 C44 118.8(5) . .
C42 C43 H43 120.6 . .
C44 C43 H43 120.6 . .
C39 C44 C43 121.7(4) . .
C39 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
O6 C45 C46 108.9(4) . .
O6 C45 H45A 109.9 . .
C46 C45 H45A 109.9 . .
O6 C45 H45B 109.9 . .
C46 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
C48 C46 C47 118.0(4) . .
C48 C46 C45 125.5(5) . .
C47 C46 C45 116.4(4) . .
N4 C47 C46 122.3(4) . .
N4 C47 H47 118.8 . .
C46 C47 H47 118.8 . .
C49 C48 C46 120.1(5) . .
C49 C48 H48 119.9 . .
C46 C48 H48 119.9 . .
C48 C49 C50 118.7(5) . .
C48 C49 H49 120.7 . .
C50 C49 H49 120.7 . .
N4 C50 C49 122.1(4) . .
N4 C50 H50 119.0 . .
C49 C50 H50 119.0 . .
C106 C101 C102 120.8(5) . .
C106 C101 S101 119.7(5) . .
C102 C101 S101 119.5(4) . .
C103 C102 C101 120.0(5) . .
C103 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
C104 C103 C102 118.9(6) . .
C104 C103 H103 120.6 . .
C102 C103 H103 120.6 . .
C103 C104 C105 123.1(6) . .
C103 C104 C107 120.0(6) . .
C105 C104 C107 116.9(5) . .
C104 C105 C110 122.2(6) . .
C104 C105 C106 117.2(5) . .
C110 C105 C106 120.5(5) . .
C101 C106 C105 120.0(5) . .
C101 C106 H106 120.0 . .
C105 C106 H106 120.0 . .
C108 C107 C104 119.0(6) . .
C108 C107 H107 120.5 . .
C104 C107 H107 120.5 . .
C107 C108 C109 122.4(6) . .
C107 C108 H108 118.8 . .
C109 C108 H108 118.8 . .
C110 C109 C108 121.1(6) . .
C110 C109 H109 119.4 . .
C108 C109 H109 119.5 . .
C109 C110 C105 118.4(6) . .
C109 C110 H110 120.8 . .
C105 C110 H110 120.8 . .
C206 C201 C202 120.8(5) . .
C206 C201 S201 121.4(4) . .
C202 C201 S201 117.8(4) . .
C203 C202 C201 119.7(5) . .
C203 C202 H202 120.2 . .
C201 C202 H202 120.2 . .
C202 C203 C204 121.3(5) . .
C202 C203 H203 119.3 . .
C204 C203 H203 119.3 . .
C207 C204 C203 123.1(5) . .
C207 C204 C205 119.4(5) . .
C203 C204 C205 117.5(5) . .
C206 C205 C204 120.5(5) . .
C206 C205 C210 121.3(5) . .
C204 C205 C210 118.2(5) . .
C201 C206 C205 120.1(5) . .
C201 C206 H206 119.9 . .
C205 C206 H206 119.9 . .
C208 C207 C204 120.8(6) . .
C208 C207 H207 119.6 . .
C204 C207 H207 119.6 . .
C207 C208 C209 120.5(5) . .
C207 C208 H208 119.7 . .
C209 C208 H208 119.7 . .
C210 C209 C208 121.4(6) . .
C210 C209 H209 119.3 . .
C208 C209 H209 119.3 . .
C209 C210 C205 119.7(5) . .
C209 C210 H210 120.2 . .
C205 C210 H210 120.2 . .
N301 C301 H30A 109.5 . .
N301 C301 H30B 109.5 . .
H30A C301 H30B 109.5 . .
N301 C301 H30C 109.5 . .
H30A C301 H30C 109.5 . .
H30B C301 H30C 109.5 . .
N301 C302 H30D 109.5 . .
N301 C302 H30E 109.5 . .
H30D C302 H30E 109.5 . .
N301 C302 H30F 109.5 . .
H30D C302 H30F 109.5 . .
H30E C302 H30F 109.5 . .
O301 C303 N301 123.5(8) . .
O301 C303 H303 118.3 . .
N301 C303 H303 118.3 . .
N401 C401 H40A 109.5 . .
N401 C401 H40B 109.5 . .
H40A C401 H40B 109.5 . .
N401 C401 H40C 109.5 . .
H40A C401 H40C 109.5 . .
H40B C401 H40C 109.5 . .
N401 C402 H40D 109.5 . .
N401 C402 H40E 109.5 . .
H40D C402 H40E 109.5 . .
N401 C402 H40F 109.5 . .
H40D C402 H40F 109.5 . .
H40E C402 H40F 109.5 . .
N401 C403 O401 115.3(12) . .
N401 C403 H403 122.4 . .
O401 C403 H403 122.4 . .
C1 N1 C5 119.9(4) . .
C1 N1 Pd1 120.2(3) . .
C5 N1 Pd1 119.8(3) . .
C25 N2 C22 118.3(4) . .
C25 N2 Pd1 121.3(3) . 2_766
C22 N2 Pd1 119.7(3) . 2_766
C30 N3 C26 118.4(4) . .
C30 N3 Pd1 117.9(3) . .
C26 N3 Pd1 123.6(3) . .
C47 N4 C50 118.8(4) . .
C47 N4 Pd1 116.2(3) . 2_766
C50 N4 Pd1 125.0(3) . 2_766
C303 N301 C301 122.9(6) . .
C303 N301 C302 122.6(6) . .
C301 N301 C302 114.5(5) . .
C403 N401 C401 123.0(9) . .
C403 N401 C402 124.9(9) . .
C401 N401 C402 111.8(7) . .
C7 O1 C6 117.4(4) . .
C17 O3 C20 117.4(4) . .
C32 O4 C31 116.7(4) . .
C42 O6 C45 115.4(4) . .
O103 S101 O102 112.8(2) . .
O103 S101 O101 113.7(3) . .
O102 S101 O101 112.4(2) . .
O103 S101 C101 106.8(2) . .
O102 S101 C101 103.9(2) . .
O101 S101 C101 106.4(2) . .
O203 S201 O202 112.9(2) . .
O203 S201 O201 113.3(2) . .
O202 S201 O201 113.0(2) . .
O203 S201 C201 105.9(2) . .
O202 S201 C201 105.7(2) . .
O201 S201 C201 105.2(2) . .
N2 Pd1 N1 176.81(17) 2_766 .
N2 Pd1 N3 91.97(16) 2_766 .
N1 Pd1 N3 90.86(16) . .
N2 Pd1 N4 88.44(16) 2_766 2_766
N1 Pd1 N4 88.58(16) . 2_766
N3 Pd1 N4 173.70(15) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.330(6) .
C1 C2 1.381(7) .
C1 H1 0.9500 .
C2 C3 1.362(7) .
C2 H2 0.9500 .
C3 C4 1.380(7) .
C3 H3 0.9500 .
C4 C5 1.377(6) .
C4 C6 1.487(6) .
C5 N1 1.350(6) .
C5 H5 0.9500 .
C6 O1 1.426(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O1 1.367(6) .
C7 C8 1.382(7) .
C7 C12 1.389(7) .
C8 C9 1.368(7) .
C8 H8 0.9500 .
C9 C10 1.389(7) .
C9 H9 0.9500 .
C10 C11 1.398(7) .
C10 C13 1.482(7) .
C11 C12 1.381(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 O2 1.232(6) .
C13 C14 1.473(7) .
C14 C19 1.388(7) .
C14 C15 1.409(7) .
C15 C16 1.370(7) .
C15 H15 0.9500 .
C16 C17 1.389(6) .
C16 H16 0.9500 .
C17 O3 1.374(6) .
C17 C18 1.395(7) .
C18 C19 1.381(8) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 O3 1.418(5) .
C20 C21 1.511(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.365(7) .
C21 C23 1.383(6) .
C22 N2 1.359(6) .
C22 H22 0.9500 .
C23 C24 1.385(7) .
C23 H23 0.9500 .
C24 C25 1.366(7) .
C24 H24 0.9500 .
C25 N2 1.359(6) .
C25 H25 0.9500 .
C26 N3 1.357(6) .
C26 C27 1.366(7) .
C26 H26 0.9500 .
C27 C28 1.387(7) .
C27 H27 0.9500 .
C28 C29 1.382(7) .
C28 H28 0.9500 .
C29 C30 1.372(6) .
C29 C31 1.512(6) .
C30 N3 1.338(5) .
C30 H30 0.9500 .
C31 O4 1.434(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O4 1.359(5) .
C32 C37 1.388(7) .
C32 C33 1.396(7) .
C33 C34 1.372(7) .
C33 H33 0.9500 .
C34 C35 1.402(7) .
C34 H34 0.9500 .
C35 C36 1.398(7) .
C35 C38 1.490(6) .
C36 C37 1.389(6) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 O5 1.232(6) .
C38 C39 1.482(7) .
C39 C44 1.382(7) .
C39 C40 1.415(6) .
C40 C41 1.379(7) .
C40 H40 0.9500 .
C41 C42 1.405(7) .
C41 H41 0.9500 .
C42 O6 1.364(6) .
C42 C43 1.393(6) .
C43 C44 1.400(7) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 O6 1.424(6) .
C45 C46 1.506(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C48 1.375(6) .
C46 C47 1.388(7) .
C47 N4 1.338(6) .
C47 H47 0.9500 .
C48 C49 1.371(7) .
C48 H48 0.9500 .
C49 C50 1.382(7) .
C49 H49 0.9500 .
C50 N4 1.339(6) .
C50 H50 0.9500 .
C101 C106 1.345(7) .
C101 C102 1.419(8) .
C101 S101 1.804(6) .
C102 C103 1.411(8) .
C102 H102 0.9500 .
C103 C104 1.363(8) .
C103 H103 0.9500 .
C104 C105 1.395(7) .
C104 C107 1.477(8) .
C105 C110 1.395(7) .
C105 C106 1.466(8) .
C106 H106 0.9500 .
C107 C108 1.322(8) .
C107 H107 0.9500 .
C108 C109 1.395(8) .
C108 H108 0.9500 .
C109 C110 1.366(8) .
C109 H109 0.9500 .
C110 H110 0.9500 .
C201 C206 1.363(7) .
C201 C202 1.417(7) .
C201 S201 1.778(5) .
C202 C203 1.361(7) .
C202 H202 0.9500 .
C203 C204 1.419(7) .
C203 H203 0.9500 .
C204 C207 1.411(7) .
C204 C205 1.423(7) .
C205 C206 1.394(7) .
C205 C210 1.438(7) .
C206 H206 0.9500 .
C207 C208 1.365(8) .
C207 H207 0.9500 .
C208 C209 1.386(8) .
C208 H208 0.9500 .
C209 C210 1.375(7) .
C209 H209 0.9500 .
C210 H210 0.9500 .
C301 N301 1.439(7) .
C301 H30A 0.9800 .
C301 H30B 0.9800 .
C301 H30C 0.9800 .
C302 N301 1.470(8) .
C302 H30D 0.9800 .
C302 H30E 0.9800 .
C302 H30F 0.9800 .
C303 O301 1.260(9) .
C303 N301 1.313(8) .
C303 H303 0.9500 .
C401 N401 1.430(9) .
C401 H40A 0.9800 .
C401 H40B 0.9800 .
C401 H40C 0.9800 .
C402 N401 1.457(9) .
C402 H40D 0.9800 .
C402 H40E 0.9800 .
C402 H40F 0.9800 .
C403 N401 1.272(10) .
C403 O401 1.451(14) .
C403 H403 0.9500 .
N1 Pd1 2.013(4) .
N2 Pd1 2.006(4) 2_766
N3 Pd1 2.023(4) .
N4 Pd1 2.025(4) 2_766
O101 S101 1.449(4) .
O102 S101 1.442(3) .
O103 S101 1.426(4) .
O201 S201 1.459(4) .
O202 S201 1.455(3) .
O203 S201 1.454(4) .
Pd1 N2 2.006(4) 2_766
Pd1 N4 2.025(4) 2_766
