#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/04/4510474.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_4510474
loop_
_publ_author_name
'Madhu, Vedichi'
'Das, Samar K.'
_publ_section_title
;
 Diverse Supramolecular Architectures Having Well-Defined Void Spaces
 Formed from a Pseudorotaxane Cation: Influential Role of Metal Dithiolate
 Coordination Complex Anions
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2343
_journal_paper_doi               10.1021/cg500039y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C8 N4 S4 Pd, C22 H20 N4, C24 H32 O8'
_chemical_formula_sum            'C54 H52 N8 O8 Pd S4'
_chemical_formula_weight         1175.67
_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                100.1080(10)
_cell_angle_beta                 99.2670(10)
_cell_angle_gamma                114.1570(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2674(9)
_cell_length_b                   12.6097(9)
_cell_length_c                   20.1508(14)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.29
_cell_measurement_theta_min      2.22
_cell_volume                     2704.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25649
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (sheldrick 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0521
_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)+(0.0446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                4137
_reflns_number_total             9202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500039y_si_003.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
Adding full bibliography for 4510472--4510476.cif.

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C108 H104 N16 O16 Pd2 S8'
_cod_original_formula_weight         2351.35
_cod_original_formula_moiety         'C108 H104 N16 O16 Pd2 S8'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4510474
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
Pd1 Pd 0.50232(4) 0.49692(4) 0.74690(2) 0.06877(17) Uani 1 1 d .
S1 S 0.58849(15) 0.39232(15) 0.68965(9) 0.0959(5) Uani 1 1 d .
S2 S 0.53785(14) 0.61930(13) 0.67333(8) 0.0869(5) Uani 1 1 d .
S3 S 0.40407(13) 0.59401(12) 0.79826(8) 0.0753(4) Uani 1 1 d .
S4 S 0.47747(14) 0.38417(14) 0.82606(8) 0.0839(5) Uani 1 1 d .
N1 N 0.6926(7) 0.3555(7) 0.5318(4) 0.160(3) Uani 1 1 d .
N2 N 0.6700(8) 0.6707(7) 0.5261(4) 0.180(3) Uani 1 1 d .
N4 N 0.3556(6) 0.3473(5) 0.9790(3) 0.113(2) Uani 1 1 d .
N3 N 0.2804(6) 0.6270(4) 0.9497(3) 0.112(2) Uani 1 1 d .
N8 N 0.1639(3) 0.0269(4) 0.01126(19) 0.0532(10) Uani 1 1 d .
N7 N 0.7182(5) -0.0007(6) 0.1418(2) 0.0875(16) Uani 1 1 d .
N5 N 0.1302(13) 0.7450(11) 0.6615(6) 0.191(6) Uani 1 1 d .
N6 N 0.0563(4) 0.1678(4) 0.5181(2) 0.0600(11) Uani 1 1 d .
C1 C 0.6189(5) 0.4603(6) 0.6226(3) 0.0863(19) Uani 1 1 d .
C2 C 0.6607(7) 0.4048(8) 0.5712(4) 0.117(3) Uani 1 1 d .
C3 C 0.6021(5) 0.5576(6) 0.6174(3) 0.0843(18) Uani 1 1 d .
C4 C 0.6365(7) 0.6162(7) 0.5647(5) 0.125(3) Uani 1 1 d .
C7 C 0.4066(5) 0.4446(5) 0.8791(3) 0.0710(16) Uani 1 1 d .
C8 C 0.3786(6) 0.3920(6) 0.9351(4) 0.084(2) Uani 1 1 d .
C5 C 0.3789(5) 0.5331(5) 0.8683(3) 0.0695(16) Uani 1 1 d .
C6 C 0.3233(6) 0.5836(5) 0.9149(3) 0.0792(18) Uani 1 1 d .
C9 C 0.1238(6) 1.3250(6) 0.1697(3) 0.110(2) Uani 1 1 d .
H9 H 0.1391 1.3693 0.2151 0.132 Uiso 1 1 calc R
C10 C 0.0530(6) 1.1451(6) 0.2067(3) 0.102(2) Uani 1 1 d .
H10A H -0.0285 1.0767 0.1908 0.122 Uiso 1 1 calc R
H10B H 0.0531 1.2011 0.2465 0.122 Uiso 1 1 calc R
C11 C 0.1462(5) 1.1030(5) 0.2288(3) 0.0896(19) Uani 1 1 d .
H11A H 0.2288 1.1669 0.2358 0.108 Uiso 1 1 calc R
H11B H 0.1395 1.0824 0.2727 0.108 Uiso 1 1 calc R
C12 C 0.2052(5) 0.9507(6) 0.1883(3) 0.0681(15) Uani 1 1 d .
C13 C 0.3161(6) 1.0097(6) 0.2393(3) 0.0911(19) Uani 1 1 d .
H13 H 0.3374 1.0853 0.2679 0.109 Uiso 1 1 calc R
C14 C 0.3949(7) 0.9590(8) 0.2483(4) 0.115(3) Uani 1 1 d .
H14 H 0.4703 1.0011 0.2819 0.138 Uiso 1 1 calc R
C15 C 0.3632(9) 0.8491(9) 0.2090(5) 0.122(3) Uani 1 1 d .
H15 H 0.4166 0.8145 0.2162 0.147 Uiso 1 1 calc R
C16 C 0.2513(8) 0.7841(6) 0.1567(4) 0.105(2) Uani 1 1 d .
H16 H 0.2300 0.7076 0.1293 0.126 Uiso 1 1 calc R
C17 C 0.1725(7) 0.8389(6) 0.1475(4) 0.0803(18) Uani 1 1 d .
C18 C 0.0248(8) 0.6654(6) 0.0558(4) 0.129(3) Uani 1 1 d .
H18A H 0.0902 0.6624 0.0354 0.155 Uiso 1 1 calc R
H18B H 0.0105 0.6126 0.0865 0.155 Uiso 1 1 calc R
C19 C -0.0846(6) 0.6235(6) 0.0021(4) 0.117(3) Uani 1 1 d .
H19 H -0.1614 0.5663 0.0033 0.141 Uiso 1 1 calc R
C20 C -0.1480(6) 0.6195(5) -0.1153(4) 0.107(2) Uani 1 1 d .
H20 H -0.2178 0.5469 -0.1223 0.128 Uiso 1 1 calc R
C53 C 0.1744(4) -0.0738(4) -0.0115(2) 0.0600(14) Uani 1 1 d .
H53 H 0.1092 -0.1389 -0.0451 0.072 Uiso 1 1 calc R
C50 C 0.2796(4) -0.0820(4) 0.0139(2) 0.0546(13) Uani 1 1 d .
H50 H 0.2848 -0.1531 -0.0024 0.066 Uiso 1 1 calc R
C49 C 0.3793(4) 0.0135(4) 0.0638(2) 0.0461(12) Uani 1 1 d .
C48 C 0.4965(4) 0.0091(4) 0.0913(2) 0.0506(12) Uani 1 1 d .
C47 C 0.5088(5) -0.0964(4) 0.0762(3) 0.0656(14) Uani 1 1 d .
H47 H 0.4419 -0.1674 0.0483 0.079 Uiso 1 1 calc R
C44 C 0.6190(6) -0.0966(6) 0.1024(3) 0.0816(18) Uani 1 1 d .
H44 H 0.6237 -0.1691 0.0914 0.098 Uiso 1 1 calc R
C45 C 0.7060(5) 0.0995(6) 0.1563(3) 0.0838(18) Uani 1 1 d .
H45 H 0.7744 0.1689 0.1845 0.101 Uiso 1 1 calc R
C46 C 0.5987(4) 0.1087(5) 0.1326(2) 0.0639(15) Uani 1 1 d .
H46 H 0.5966 0.1823 0.1448 0.077 Uiso 1 1 calc R
C51 C 0.3646(4) 0.1155(4) 0.0859(3) 0.0633(14) Uani 1 1 d .
H51 H 0.4285 0.1818 0.1194 0.076 Uiso 1 1 calc R
C52 C 0.2574(4) 0.1205(4) 0.0593(3) 0.0652(15) Uani 1 1 d .
H52 H 0.2495 0.1903 0.0750 0.078 Uiso 1 1 calc R
C32 C 0.6180(7) -0.0872(10) 0.4114(4) 0.201(5) Uani 1 1 d .
H32 H 0.5329 -0.1265 0.4056 0.241 Uiso 1 1 calc R
C34 C 0.6935(5) 0.0592(6) 0.5832(3) 0.098(2) Uani 1 1 d .
H34A H 0.6922 0.1229 0.5627 0.118 Uiso 1 1 calc R
H34B H 0.6464 0.0531 0.6179 0.118 Uiso 1 1 calc R
C35 C 0.8829(5) 0.1946(5) 0.6671(3) 0.0624(14) Uani 1 1 d .
C36 C 0.8399(5) 0.2776(6) 0.6839(3) 0.0849(18) Uani 1 1 d .
H36 H 0.7611 0.2625 0.6603 0.102 Uiso 1 1 calc R
C37 C 0.9122(8) 0.3826(6) 0.7351(4) 0.099(2) Uani 1 1 d .
H37 H 0.8817 0.4380 0.7461 0.119 Uiso 1 1 calc R
C38 C 1.0266(7) 0.4072(5) 0.7697(3) 0.098(2) Uani 1 1 d .
H38 H 1.0751 0.4792 0.8042 0.117 Uiso 1 1 calc R
C39 C 1.0717(5) 0.3245(5) 0.7537(3) 0.0794(17) Uani 1 1 d .
H39 H 1.1509 0.3414 0.7776 0.095 Uiso 1 1 calc R
C40 C 1.0002(5) 0.2165(5) 0.7024(3) 0.0565(13) Uani 1 1 d .
C41 C 1.1444(5) 0.1397(5) 0.7269(3) 0.0867(18) Uani 1 1 d .
H41A H 1.1329 0.1390 0.7734 0.104 Uiso 1 1 calc R
H41B H 1.2154 0.2145 0.7302 0.104 Uiso 1 1 calc R
C42 C 1.1655(6) 0.0333(6) 0.6968(3) 0.121(3) Uani 1 1 d .
H42A H 1.2235 0.0257 0.7322 0.145 Uiso 1 1 calc R
H42B H 1.0880 -0.0398 0.6843 0.145 Uiso 1 1 calc R
C43 C 1.3383(6) 0.0814(5) 0.6487(3) 0.097(2) Uani 1 1 d .
H43 H 1.3898 0.1005 0.6928 0.116 Uiso 1 1 calc R
C29 C -0.0353(5) 0.1967(5) 0.4985(3) 0.0755(16) Uani 1 1 d .
H29 H -0.1076 0.1403 0.4654 0.091 Uiso 1 1 calc R
C28 C -0.0227(5) 0.3081(5) 0.5270(3) 0.0752(16) Uani 1 1 d .
H28 H -0.0869 0.3273 0.5134 0.090 Uiso 1 1 calc R
C26 C 0.0848(5) 0.3936(5) 0.5760(3) 0.0625(14) Uani 1 1 d .
C25 C 0.0994(6) 0.5172(5) 0.6059(3) 0.0791(17) Uani 1 1 d .
C23 C -0.0012(8) 0.5379(6) 0.6107(4) 0.121(3) Uani 1 1 d .
H23 H -0.0807 0.4746 0.5948 0.145 Uiso 1 1 calc R
C22 C 0.0171(11) 0.6534(9) 0.6391(5) 0.166(4) Uani 1 1 d .
H22 H -0.0507 0.6675 0.6427 0.200 Uiso 1 1 calc R
C21 C 0.2234(14) 0.7264(14) 0.6566(7) 0.195(7) Uani 1 1 d .
H21 H 0.3018 0.7917 0.6719 0.234 Uiso 1 1 calc R
C24 C 0.2127(8) 0.6128(7) 0.6293(3) 0.131(3) Uani 1 1 d .
H24 H 0.2830 0.6024 0.6271 0.158 Uiso 1 1 calc R
C27 C 0.1747(5) 0.3596(6) 0.5955(3) 0.0799(18) Uani 1 1 d .
H27 H 0.2474 0.4140 0.6291 0.096 Uiso 1 1 calc R
C30 C 0.1592(5) 0.2465(6) 0.5663(3) 0.0788(17) Uani 1 1 d .
H30 H 0.2210 0.2245 0.5803 0.095 Uiso 1 1 calc R
C33 C 0.6373(5) -0.0550(6) 0.5291(4) 0.104(2) Uani 1 1 d .
H33A H 0.6531 -0.1146 0.5479 0.125 Uiso 1 1 calc R
H33B H 0.5484 -0.0835 0.5155 0.125 Uiso 1 1 calc R
O4 O -0.0656(4) 0.6765(3) -0.0527(3) 0.1171(16) Uani 1 1 d .
O3 O 0.0643(4) 0.7884(4) 0.0965(2) 0.0898(12) Uani 1 1 d .
O1 O 0.1257(3) 1.0003(3) 0.17669(17) 0.0717(10) Uani 1 1 d .
O2 O 0.0768(4) 1.2031(4) 0.1520(2) 0.0956(13) Uani 1 1 d .
O6 O 0.6832(4) -0.0446(5) 0.4694(3) 0.139(2) Uani 1 1 d .
O5 O 0.8187(3) 0.0883(3) 0.61590(18) 0.0750(10) Uani 1 1 d .
O7 O 1.0381(3) 0.1309(3) 0.68268(16) 0.0677(10) Uani 1 1 d .
O8 O 1.2121(4) 0.0449(5) 0.63713(19) 0.1269(18) Uani 1 1 d .
C54 C 0.0501(4) 0.0351(4) -0.0160(2) 0.0633(15) Uani 1 1 d .
H54A H 0.0233 0.0031 -0.0663 0.076 Uiso 1 1 calc R
H54B H 0.0658 0.1190 -0.0050 0.076 Uiso 1 1 calc R
C31 C 0.0425(5) 0.0463(4) 0.4844(3) 0.0743(17) Uani 1 1 d .
H31A H 0.1227 0.0467 0.4922 0.089 Uiso 1 1 calc R
H31B H 0.0076 0.0257 0.4345 0.089 Uiso 1 1 calc R
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'
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
S3 Pd1 S1 176.11(6) . .
S3 Pd1 S2 89.45(6) . .
S1 Pd1 S2 89.94(6) . .
S3 Pd1 S4 89.94(6) . .
S1 Pd1 S4 90.91(6) . .
S2 Pd1 S4 176.29(6) . .
C1 S1 Pd1 101.9(2) . .
C3 S2 Pd1 102.1(2) . .
C5 S3 Pd1 102.1(2) . .
C7 S4 Pd1 101.6(2) . .
C52 N8 C53 119.8(4) . .
C52 N8 C54 119.6(4) . .
C53 N8 C54 120.5(4) . .
C44 N7 C45 115.5(5) . .
C21 N5 C22 119.8(16) . .
C30 N6 C29 120.7(5) . .
C30 N6 C31 120.0(5) . .
C29 N6 C31 119.3(5) . .
C3 C1 C2 121.1(7) . .
C3 C1 S1 123.0(6) . .
C2 C1 S1 115.9(5) . .
N1 C2 C1 176.4(9) . .
C1 C3 C4 121.4(6) . .
C1 C3 S2 122.8(6) . .
C4 C3 S2 115.8(5) . .
N2 C4 C3 175.0(11) . .
C5 C7 C8 121.8(6) . .
C5 C7 S4 123.0(5) . .
C8 C7 S4 115.2(5) . .
N4 C8 C7 178.5(7) . .
C7 C5 C6 121.3(6) . .
C7 C5 S3 123.2(5) . .
C6 C5 S3 115.5(4) . .
N3 C6 C5 176.8(7) . .
O2 C9 C20 116.1(5) . 2_575
O2 C9 H9 122.0 . .
C20 C9 H9 122.0 2_575 .
O2 C10 C11 112.2(5) . .
O2 C10 H10A 109.2 . .
C11 C10 H10A 109.2 . .
O2 C10 H10B 109.2 . .
C11 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
O1 C11 C10 109.3(4) . .
O1 C11 H11A 109.8 . .
C10 C11 H11A 109.8 . .
O1 C11 H11B 109.8 . .
C10 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
C17 C12 O1 117.9(6) . .
C17 C12 C13 119.5(6) . .
O1 C12 C13 122.7(6) . .
C14 C13 C12 121.3(7) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C15 C14 C13 119.7(8) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 121.6(8) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C15 C16 C17 117.6(7) . .
C15 C16 H16 121.2 . .
C17 C16 H16 121.2 . .
C12 C17 O3 116.1(6) . .
C12 C17 C16 120.2(7) . .
O3 C17 C16 123.6(7) . .
C19 C18 O3 111.9(6) . .
C19 C18 H18A 109.2 . .
O3 C18 H18A 109.2 . .
C19 C18 H18B 109.2 . .
O3 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
O4 C19 C18 113.1(6) . .
O4 C19 H19 123.4 . .
C18 C19 H19 123.4 . .
O4 C20 C9 116.8(6) . 2_575
O4 C20 H20 121.6 . .
C9 C20 H20 121.6 2_575 .
N8 C53 C50 120.7(4) . .
N8 C53 H53 119.7 . .
C50 C53 H53 119.7 . .
C53 C50 C49 121.3(4) . .
C53 C50 H50 119.3 . .
C49 C50 H50 119.3 . .
C51 C49 C50 116.1(4) . .
C51 C49 C48 121.0(4) . .
C50 C49 C48 122.9(4) . .
C46 C48 C47 116.0(4) . .
C46 C48 C49 121.9(4) . .
C47 C48 C49 122.1(5) . .
C44 C47 C48 120.3(5) . .
C44 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
N7 C44 C47 124.0(5) . .
N7 C44 H44 118.0 . .
C47 C44 H44 118.0 . .
N7 C45 C46 124.8(5) . .
N7 C45 H45 117.6 . .
C46 C45 H45 117.6 . .
C48 C46 C45 119.4(5) . .
C48 C46 H46 120.3 . .
C45 C46 H46 120.3 . .
C52 C51 C49 121.0(4) . .
C52 C51 H51 119.5 . .
C49 C51 H51 119.5 . .
N8 C52 C51 121.0(4) . .
N8 C52 H52 119.5 . .
C51 C52 H52 119.5 . .
O6 C32 C43 124.0(7) . 2_756
O6 C32 H32 118.0 . .
C43 C32 H32 118.0 2_756 .
O5 C34 C33 110.0(5) . .
O5 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
O5 C34 H34B 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
O5 C35 C36 124.7(5) . .
O5 C35 C40 115.3(5) . .
C36 C35 C40 120.0(5) . .
C37 C36 C35 120.3(6) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C38 C37 C36 121.2(6) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C37 C38 C39 119.4(6) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C38 C39 C40 120.8(6) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
O7 C40 C39 124.6(5) . .
O7 C40 C35 117.2(5) . .
C39 C40 C35 118.2(5) . .
O7 C41 C42 108.2(4) . .
O7 C41 H41A 110.1 . .
C42 C41 H41A 110.1 . .
O7 C41 H41B 110.1 . .
C42 C41 H41B 110.1 . .
H41A C41 H41B 108.4 . .
O8 C42 C41 112.5(5) . .
O8 C42 H42A 109.1 . .
C41 C42 H42A 109.1 . .
O8 C42 H42B 109.1 . .
C41 C42 H42B 109.1 . .
H42A C42 H42B 107.8 . .
O8 C43 C32 114.6(5) . 2_756
O8 C43 H43 122.7 . .
C32 C43 H43 122.7 2_756 .
N6 C29 C28 120.1(5) . .
N6 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C28 C26 120.8(5) . .
C29 C28 H28 119.6 . .
C26 C28 H28 119.6 . .
C27 C26 C28 117.2(5) . .
C27 C26 C25 122.2(6) . .
C28 C26 C25 120.6(5) . .
C24 C25 C23 117.7(7) . .
C24 C25 C26 120.8(7) . .
C23 C25 C26 121.5(6) . .
C25 C23 C22 119.4(8) . .
C25 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
N5 C22 C23 121.0(11) . .
N5 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
N5 C21 C24 122.6(18) . .
N5 C21 H21 118.7 . .
C24 C21 H21 118.7 . .
C25 C24 C21 119.6(10) . .
C25 C24 H24 120.2 . .
C21 C24 H24 120.2 . .
C30 C27 C26 120.7(5) . .
C30 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
N6 C30 C27 120.5(5) . .
N6 C30 H30 119.8 . .
C27 C30 H30 119.8 . .
O6 C33 C34 112.5(6) . .
O6 C33 H33A 109.1 . .
C34 C33 H33A 109.1 . .
O6 C33 H33B 109.1 . .
C34 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
C20 O4 C19 118.7(6) . .
C17 O3 C18 116.1(5) . .
C12 O1 C11 117.1(4) . .
C9 O2 C10 116.9(5) . .
C32 O6 C33 122.9(6) . .
C35 O5 C34 116.0(4) . .
C40 O7 C41 117.3(4) . .
C43 O8 C42 115.3(5) . .
N8 C54 C54 110.0(5) . 2
N8 C54 H54A 109.7 . .
C54 C54 H54A 109.7 2 .
N8 C54 H54B 109.7 . .
C54 C54 H54B 109.7 2 .
H54A C54 H54B 108.2 . .
N6 C31 C31 109.0(5) . 2_556
N6 C31 H31A 109.9 . .
C31 C31 H31A 109.9 2_556 .
N6 C31 H31B 109.9 . .
C31 C31 H31B 109.9 2_556 .
H31A C31 H31B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 S3 2.2776(15) .
Pd1 S1 2.2777(16) .
Pd1 S2 2.2869(16) .
Pd1 S4 2.2927(16) .
S1 C1 1.735(7) .
S2 C3 1.725(6) .
S3 C5 1.733(6) .
S4 C7 1.742(6) .
N1 C2 1.138(8) .
N2 C4 1.142(8) .
N4 C8 1.143(7) .
N3 C6 1.134(6) .
N8 C52 1.334(5) .
N8 C53 1.337(5) .
N8 C54 1.468(5) .
N7 C44 1.312(6) .
N7 C45 1.321(6) .
N5 C21 1.273(15) .
N5 C22 1.329(13) .
N6 C30 1.328(6) .
N6 C29 1.339(5) .
N6 C31 1.490(5) .
C1 C3 1.343(7) .
C1 C2 1.427(8) .
C3 C4 1.419(9) .
C7 C5 1.333(6) .
C7 C8 1.426(8) .
C5 C6 1.452(7) .
C9 O2 1.356(6) .
C9 C20 1.410(8) 2_575
C9 H9 0.9300 .
C10 O2 1.430(6) .
C10 C11 1.485(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O1 1.420(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C17 1.359(7) .
C12 O1 1.369(5) .
C12 C13 1.383(7) .
C13 C14 1.365(7) .
C13 H13 0.9300 .
C14 C15 1.333(9) .
C14 H14 0.9300 .
C15 C16 1.406(9) .
C15 H15 0.9300 .
C16 C17 1.407(8) .
C16 H16 0.9300 .
C17 O3 1.365(7) .
C18 C19 1.416(8) .
C18 O3 1.457(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.391(7) .
C19 H19 0.9300 .
C20 O4 1.343(6) .
C20 C9 1.410(8) 2_575
C20 H20 0.9300 .
C53 C50 1.362(6) .
C53 H53 0.9300 .
C50 C49 1.389(5) .
C50 H50 0.9300 .
C49 C51 1.378(5) .
C49 C48 1.482(6) .
C48 C46 1.361(6) .
C48 C47 1.386(6) .
C47 C44 1.370(6) .
C47 H47 0.9300 .
C44 H44 0.9300 .
C45 C46 1.384(6) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C51 C52 1.370(6) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C32 O6 1.193(6) .
C32 C43 1.403(8) 2_756
C32 H32 0.9300 .
C34 O5 1.434(5) .
C34 C33 1.461(7) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 O5 1.367(5) .
C35 C36 1.369(6) .
C35 C40 1.390(6) .
C36 C37 1.367(7) .
C36 H36 0.9300 .
C37 C38 1.344(8) .
C37 H37 0.9300 .
C38 C39 1.381(7) .
C38 H38 0.9300 .
C39 C40 1.389(6) .
C39 H39 0.9300 .
C40 O7 1.363(5) .
C41 O7 1.407(5) .
C41 C42 1.511(6) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O8 1.417(6) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O8 1.389(6) .
C43 C32 1.403(8) 2_756
C43 H43 0.9300 .
C29 C28 1.355(6) .
C29 H29 0.9300 .
C28 C26 1.386(6) .
C28 H28 0.9300 .
C26 C27 1.365(6) .
C26 C25 1.493(7) .
C25 C24 1.351(8) .
C25 C23 1.376(8) .
C23 C22 1.378(9) .
C23 H23 0.9300 .
C22 H22 0.9300 .
C21 C24 1.385(13) .
C21 H21 0.9300 .
C24 H24 0.9300 .
C27 C30 1.364(7) .
C27 H27 0.9300 .
C30 H30 0.9300 .
C33 O6 1.412(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C54 C54 1.507(8) 2
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C31 C31 1.522(9) 2_556
C31 H31A 0.9700 .
C31 H31B 0.9700 .
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
C46 H46 S3 0.93 2.86 3.779(5) 172.1 2_666
C51 H51 S3 0.93 2.73 3.644(5) 166.8 2_666
C23 H23 N1 0.93 2.53 3.414(11) 159.9 1_455
C28 H28 N1 0.93 2.94 3.791(8) 152.7 1_455
C47 H47 N3 0.93 2.71 3.620(7) 167.8 1_544
C50 H50 N3 0.93 2.75 3.675(7) 175.3 1_544
C44 H44 N4 0.93 2.57 3.455(8) 159.6 2_656
C54 H54A O1 0.97 2.62 3.434(6) 141.3 2_565
C54 H54A O2 0.97 2.53 3.297(6) 136.4 2_565
C54 H54B O3 0.97 2.94 3.555(6) 122.4 2_565
C54 H54B O4 0.97 2.64 3.572(6) 161.7 2_565
C53 H53 O2 0.93 2.61 3.409(6) 144.9 2_565
C31 H31A O5 0.97 2.89 3.483(6) 120.4 2_656
C31 H31B O7 0.97 2.61 3.433(6) 142.6 2_656
C31 H31B O8 0.97 2.54 3.268(7) 131.4 2_656
