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#$Date: 2024-03-04 22:18:16 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714883.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_7714883
loop_
_publ_author_name
'Monini, Valeria'
'Bonechi, Marco'
'Bazzicalupi, Carla'
'Bianchi, Antonio'
'Gentilesca, Pietro'
'Giurlani, Walter'
'Innocenti, Massimo'
'Meoli, Arianna'
'Romano, Giammarco Maria'
'Savastano, Matteo'
_publ_section_title
;
 Oxygen reduction reaction (ORR) in alkaline solution catalysed by an
 atomically precise catalyst based on a Pd(II) complex supported on
 multi-walled carbon nanotubes (MWCNTs). Electrochemical and structural
 considerations.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2487
_journal_page_last               2500
_journal_paper_doi               10.1039/d3dt03947a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C56 H96 Cl4 N12 O16 Pd2 S4'
_chemical_formula_weight         1676.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-11-21 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.607(2)
_cell_angle_beta                 99.894(2)
_cell_angle_gamma                100.807(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8464(3)
_cell_length_b                   18.5362(7)
_cell_length_c                   21.2826(8)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.28
_cell_measurement_theta_min      3.53
_cell_volume                     3704.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46600
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         58.930
_diffrn_reflns_theta_min         2.462
_exptl_absorpt_coefficient_mu    6.872
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.825
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         10301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1375P)²+28.9133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6687
_reflns_number_total             10301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03947a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7714882--7714886.cif.'
_cod_database_code               7714883
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.547
_shelx_estimated_absorpt_t_max   0.609
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.18385(9) 0.55476(5) 0.31931(4) 0.0424(3) Uani 1 1 d . . . . .
OW2 O -0.2946(9) 0.5329(6) 0.4044(5) 0.073(3) Uani 1 1 d . . . . .
S3 S 0.8754(3) 0.06730(16) 0.15642(16) 0.0475(8) Uani 1 1 d . . . . .
Pd2 Pd 0.75361(9) 0.06267(5) 0.32559(4) 0.0448(3) Uani 1 1 d . . . . .
OW6 O -0.3442(10) 0.8452(6) 0.5080(5) 0.089(3) Uani 1 1 d . . . . .
S1 S 0.1024(3) 0.82818(16) 0.19635(16) 0.0500(8) Uani 1 1 d . . . . .
OW4 O -0.3454(11) 0.7156(6) 0.5828(5) 0.089(3) Uani 1 1 d . . . . .
Cl2 Cl -0.2167(3) 0.78096(16) 0.72790(17) 0.0556(8) Uani 1 1 d . . . . .
OW8 O -0.6241(14) 0.8317(7) 0.4279(7) 0.116(4) Uani 1 1 d . . . . .
OW5 O -0.1856(13) 0.7672(7) 0.4301(6) 0.109(4) Uani 1 1 d . . . . .
S4 S 0.5967(3) 0.28393(16) 0.19723(17) 0.0513(8) Uani 1 1 d . . . . .
S2 S 0.3423(4) 0.5246(2) 0.14198(19) 0.0630(10) Uani 1 1 d . . . . .
Cl4 Cl -0.5470(4) 0.72304(19) 0.2592(2) 0.0747(10) Uani 1 1 d . . . . .
Cl3 Cl -0.2671(5) 1.0209(3) 0.5316(2) 0.1008(14) Uani 1 1 d . . . . .
Cl1 Cl -0.0500(6) 0.4298(3) 0.4451(3) 0.1081(15) Uani 1 1 d . . . . .
O6 O 0.7688(8) 0.0012(4) 0.1449(4) 0.049(2) Uani 1 1 d . . . . .
OW1 O -0.3433(7) 0.3678(4) 0.3968(3) 0.0380(18) Uani 1 1 d . . . . .
O5 O 0.8389(8) 0.1363(4) 0.1442(4) 0.053(2) Uani 1 1 d . . . . .
O7 O 0.7436(8) 0.2809(5) 0.2092(4) 0.058(2) Uani 1 1 d . . . . .
O1 O 0.2037(9) 0.8971(4) 0.2070(4) 0.060(2) Uani 1 1 d . . . . .
O8 O 0.5529(9) 0.3515(4) 0.2175(4) 0.059(2) Uani 1 1 d . . . . .
N11 N 0.9490(11) 0.0820(5) 0.2327(5) 0.045(3) Uani 1 1 d . . . . .
O4 O 0.2782(9) 0.4459(5) 0.1261(5) 0.069(3) Uani 1 1 d . . . . .
O2 O -0.0403(9) 0.8302(5) 0.2017(4) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.0149(10) 0.4865(5) 0.2562(5) 0.046(2) Uani 1 1 d . . . . .
OW3 O -0.1811(9) 0.6510(5) 0.5082(4) 0.063(2) Uani 1 1 d . . . . .
N7 N 0.9334(10) 0.0278(5) 0.3594(5) 0.050(3) Uani 1 1 d . . . . .
N12 N 0.5194(11) 0.2193(5) 0.2334(5) 0.048(3) Uani 1 1 d . . . . .
N8 N 0.8466(11) 0.1655(6) 0.3781(5) 0.051(3) Uani 1 1 d . . . . .
N3 N 0.2740(10) 0.4634(5) 0.3249(5) 0.045(2) Uani 1 1 d . . . . .
N10 N 0.6488(10) -0.0474(5) 0.3075(5) 0.051(3) Uani 1 1 d . . . . .
N1 N 0.0532(10) 0.6259(5) 0.3362(5) 0.050(3) Uani 1 1 d . . . . .
O3 O 0.2677(10) 0.5757(6) 0.1139(6) 0.085(3) Uani 1 1 d . . . . .
N6 N 0.3770(11) 0.5498(5) 0.2192(6) 0.061(3) Uani 1 1 d . . . . .
N9 N 0.5635(10) 0.0916(6) 0.3239(5) 0.054(3) Uani 1 1 d . . . . .
N4 N 0.3122(10) 0.6046(5) 0.4060(5) 0.053(3) Uani 1 1 d . . . . .
N5 N 0.1679(11) 0.7810(5) 0.2473(5) 0.052(3) Uani 1 1 d . . . . .
C44 C 1.2259(12) 0.0239(6) 0.0537(6) 0.044(3) Uani 1 1 d . . . . .
C13 C 0.0953(11) 0.7800(5) 0.1177(5) 0.037(3) Uani 1 1 d . . . . .
C50 C 0.5343(12) 0.2579(6) 0.1132(6) 0.043(3) Uani 1 1 d . . . . .
C20 C 0.3615(12) 0.4400(6) 0.2774(6) 0.044(3) Uani 1 1 d . . . . .
H20A H 0.419424 0.406806 0.296067 0.052 Uiso 1 1 calc R U . . .
H20B H 0.297377 0.410951 0.237354 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6599(13) 0.4848(7) 0.0561(6) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.677723 0.443840 0.029396 0.060 Uiso 1 1 calc R U . . .
C3 C -0.0226(12) 0.4965(6) 0.1878(6) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.053000 0.487178 0.165377 0.068 Uiso 1 1 calc R U . . .
H3B H -0.110924 0.461411 0.166501 0.068 Uiso 1 1 calc R U . . .
H3C H -0.034522 0.547654 0.186380 0.068 Uiso 1 1 calc R U . . .
C39 C 1.0614(11) 0.0377(6) 0.3282(6) 0.044(3) Uani 1 1 d . . . . .
H39A H 1.117570 0.089222 0.342839 0.053 Uiso 1 1 calc R U . . .
H39B H 1.121324 0.003223 0.342590 0.053 Uiso 1 1 calc R U . . .
C14 C -0.0113(13) 0.7843(6) 0.0679(6) 0.046(3) Uani 1 1 d . . . . .
H14 H -0.083107 0.809992 0.076016 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7571(12) 0.5509(7) 0.0709(6) 0.048(3) Uani 1 1 d . . . . .
C5 C 0.1428(12) 0.4060(6) 0.3186(6) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.100472 0.415339 0.357094 0.057 Uiso 1 1 calc R U . . .
H5B H 0.165502 0.356044 0.316383 0.057 Uiso 1 1 calc R U . . .
C46 C 1.2190(11) 0.0958(6) 0.0763(6) 0.045(3) Uani 1 1 d . . . . .
H46 H 1.288419 0.136304 0.070885 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4572(12) 0.5040(6) 0.2600(6) 0.049(3) Uani 1 1 d . . . . .
H21A H 0.523794 0.484484 0.235831 0.059 Uiso 1 1 calc R U . . .
H21B H 0.513349 0.536684 0.300233 0.059 Uiso 1 1 calc R U . . .
C43 C 1.1201(13) -0.0342(6) 0.0582(6) 0.048(3) Uani 1 1 d . . . . .
H43 H 1.121843 -0.083548 0.039777 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0722(13) 0.6302(7) 0.4083(6) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.031315 0.581115 0.418387 0.061 Uiso 1 1 calc R U . . .
H10B H 0.022011 0.667184 0.426059 0.061 Uiso 1 1 calc R U . . .
C53 C 0.4410(12) 0.2209(6) -0.0204(6) 0.048(3) Uani 1 1 d . . . . .
C55 C 0.5440(13) 0.1912(6) 0.0107(6) 0.050(3) Uani 1 1 d . . . . .
H55 H 0.583633 0.156691 -0.013502 0.059 Uiso 1 1 calc R U . . .
C48 C 0.4709(12) 0.0939(7) 0.2608(7) 0.055(3) Uani 1 1 d . . . . .
H48A H 0.439771 0.042506 0.236178 0.066 Uiso 1 1 calc R U . . .
H48B H 0.385517 0.110532 0.270243 0.066 Uiso 1 1 calc R U . . .
C47 C 1.1119(13) 0.1091(6) 0.1069(6) 0.046(3) Uani 1 1 d . . . . .
H47 H 1.110474 0.158607 0.124825 0.055 Uiso 1 1 calc R U . . .
C11 C 0.0868(15) 0.7033(7) 0.3215(7) 0.059(4) Uani 1 1 d . . . . .
H11A H 0.179774 0.729638 0.348252 0.071 Uiso 1 1 calc R U . . .
H11B H 0.015234 0.730327 0.334033 0.071 Uiso 1 1 calc R U . . .
C51 C 0.4244(13) 0.2885(6) 0.0824(7) 0.052(3) Uani 1 1 d . . . . .
H51 H 0.380900 0.320339 0.107241 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1997(14) 0.7439(7) 0.1070(6) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.272622 0.741431 0.141703 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2294(13) 0.6529(7) 0.4396(6) 0.056(3) Uani 1 1 d . . . . .
H9A H 0.265677 0.705763 0.437064 0.067 Uiso 1 1 calc R U . . .
H9B H 0.242159 0.647940 0.485919 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8846(14) 0.2311(6) 0.3452(6) 0.054(3) Uani 1 1 d . . . . .
H31A H 0.799841 0.238024 0.317070 0.081 Uiso 1 1 calc R U . . .
H31B H 0.924038 0.276042 0.377941 0.081 Uiso 1 1 calc R U . . .
H31C H 0.954725 0.222202 0.319233 0.081 Uiso 1 1 calc R U . . .
C29 C 0.9695(13) 0.0744(6) 0.4271(6) 0.051(3) Uani 1 1 d . . . . .
H29A H 0.896740 0.057434 0.451834 0.061 Uiso 1 1 calc R U . . .
H29B H 1.061751 0.068553 0.450423 0.061 Uiso 1 1 calc R U . . .
C40 C 1.0209(12) 0.0227(6) 0.2554(6) 0.043(3) Uani 1 1 d . . . . .
H40A H 0.956643 -0.026817 0.240521 0.052 Uiso 1 1 calc R U . . .
H40B H 1.106428 0.022589 0.236782 0.052 Uiso 1 1 calc R U . . .
C41 C 1.0058(11) 0.0503(6) 0.1118(6) 0.041(3) Uani 1 1 d . . . . .
C12 C 0.0903(14) 0.7055(7) 0.2506(6) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.138797 0.667336 0.233506 0.063 Uiso 1 1 calc R U . . .
H12B H -0.006889 0.695664 0.224649 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6053(13) 0.6025(7) 0.1336(6) 0.048(3) Uani 1 1 d . . . . .
H23 H 0.587432 0.642702 0.161308 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1973(13) 0.7108(7) 0.0443(7) 0.057(4) Uani 1 1 d . . . . .
H18 H 0.268689 0.684642 0.036611 0.068 Uiso 1 1 calc R U . . .
C35 C 0.5005(13) -0.0462(7) 0.3189(7) 0.057(3) Uani 1 1 d . . . . .
H35A H 0.471541 -0.085271 0.344377 0.068 Uiso 1 1 calc R U . . .
H35B H 0.433245 -0.057194 0.276779 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0114(14) 0.7507(7) 0.0059(7) 0.057(4) Uani 1 1 d . . . . .
H15 H -0.086362 0.752264 -0.028195 0.068 Uiso 1 1 calc R U . . .
C56 C 0.5924(12) 0.2101(6) 0.0769(6) 0.045(3) Uani 1 1 d . . . . .
H56 H 0.666512 0.189731 0.097383 0.054 Uiso 1 1 calc R U . . .
C49 C 0.5346(12) 0.1427(6) 0.2186(6) 0.050(3) Uani 1 1 d . . . . .
H49A H 0.636203 0.142154 0.223764 0.060 Uiso 1 1 calc R U . . .
H49B H 0.489178 0.122351 0.172906 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3155(12) 0.5360(7) 0.4362(6) 0.048(3) Uani 1 1 d . . . . .
H7A H 0.220496 0.515331 0.443716 0.057 Uiso 1 1 calc R U . . .
H7B H 0.382127 0.549068 0.478548 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0383(12) 0.4083(6) 0.2581(7) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.074340 0.390970 0.219407 0.060 Uiso 1 1 calc R U . . .
H4B H -0.052746 0.374180 0.257014 0.060 Uiso 1 1 calc R U . . .
C52 C 0.3811(12) 0.2717(6) 0.0159(7) 0.048(3) Uani 1 1 d . . . . .
H52 H 0.311270 0.294181 -0.005400 0.057 Uiso 1 1 calc R U . . .
C2 C -0.0988(13) 0.5005(6) 0.2913(7) 0.053(3) Uani 1 1 d . . . . .
H2A H -0.085010 0.482139 0.333055 0.064 Uiso 1 1 calc R U . . .
H2B H -0.191979 0.473579 0.265185 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3611(13) 0.4786(7) 0.3922(6) 0.050(3) Uani 1 1 d . . . . .
H6A H 0.461521 0.496386 0.390657 0.060 Uiso 1 1 calc R U . . .
H6B H 0.352555 0.431656 0.410092 0.060 Uiso 1 1 calc R U . . .
C22 C 0.5072(13) 0.5367(6) 0.1170(6) 0.047(3) Uani 1 1 d . . . . .
C16 C 0.0928(13) 0.7150(7) -0.0081(7) 0.054(3) Uani 1 1 d . . . . .
C24 C 0.7280(13) 0.6118(7) 0.1112(6) 0.055(3) Uani 1 1 d . . . . .
H24 H 0.793553 0.658329 0.122239 0.066 Uiso 1 1 calc R U . . .
C42 C 1.0117(13) -0.0224(6) 0.0888(6) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.942505 -0.063178 0.094044 0.058 Uiso 1 1 calc R U . . .
C1 C -0.0941(12) 0.5851(6) 0.3036(7) 0.052(3) Uani 1 1 d . . . . .
H1A H -0.121756 0.602138 0.262012 0.062 Uiso 1 1 calc R U . . .
H1B H -0.161268 0.595722 0.331437 0.062 Uiso 1 1 calc R U . . .
C30 C 0.9758(14) 0.1549(7) 0.4211(6) 0.057(3) Uani 1 1 d . . . . .
H30A H 0.986479 0.184453 0.464674 0.068 Uiso 1 1 calc R U . . .
H30B H 1.059787 0.173879 0.403513 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4549(13) 0.6486(7) 0.4113(6) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.449596 0.692903 0.391232 0.083 Uiso 1 1 calc R U . . .
H8B H 0.500800 0.663936 0.457024 0.083 Uiso 1 1 calc R U . . .
H8C H 0.509810 0.618387 0.389072 0.083 Uiso 1 1 calc R U . . .
C17 C 0.0868(14) 0.6783(8) -0.0769(6) 0.059(4) Uani 1 1 d . . . . .
H17A H -0.002227 0.641488 -0.092445 0.089 Uiso 1 1 calc R U . . .
H17B H 0.166149 0.653481 -0.077791 0.089 Uiso 1 1 calc R U . . .
H17C H 0.092660 0.716306 -0.104824 0.089 Uiso 1 1 calc R U . . .
C28 C 0.5357(13) 0.4765(7) 0.0794(7) 0.054(3) Uani 1 1 d . . . . .
H28 H 0.470463 0.429840 0.069616 0.065 Uiso 1 1 calc R U . . .
C38 C 0.8868(13) -0.0534(7) 0.3629(7) 0.054(3) Uani 1 1 d . . . . .
H38A H 0.940682 -0.064558 0.402892 0.065 Uiso 1 1 calc R U . . .
H38B H 0.907402 -0.084156 0.325457 0.065 Uiso 1 1 calc R U . . .
C37 C 0.7286(13) -0.0737(7) 0.3628(7) 0.057(3) Uani 1 1 d . . . . .
H37A H 0.697499 -0.128370 0.358711 0.069 Uiso 1 1 calc R U . . .
H37B H 0.709902 -0.050053 0.403990 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6391(13) -0.0931(7) 0.2435(6) 0.056(3) Uani 1 1 d . . . . .
H36A H 0.585361 -0.072584 0.209630 0.084 Uiso 1 1 calc R U . . .
H36B H 0.734236 -0.092367 0.235296 0.084 Uiso 1 1 calc R U . . .
H36C H 0.591224 -0.144534 0.243243 0.084 Uiso 1 1 calc R U . . .
C34 C 0.4955(15) 0.0297(7) 0.3551(7) 0.061(4) Uani 1 1 d . . . . .
H34A H 0.396021 0.032580 0.354996 0.073 Uiso 1 1 calc R U . . .
H34B H 0.545313 0.035850 0.400631 0.073 Uiso 1 1 calc R U . . .
C54 C 0.3912(14) 0.2012(7) -0.0927(6) 0.059(4) Uani 1 1 d . . . . .
H54A H 0.472972 0.206702 -0.113556 0.088 Uiso 1 1 calc R U . . .
H54B H 0.330629 0.234437 -0.107419 0.088 Uiso 1 1 calc R U . . .
H54C H 0.337686 0.149447 -0.104048 0.088 Uiso 1 1 calc R U . . .
C45 C 1.3441(13) 0.0084(7) 0.0204(7) 0.055(3) Uani 1 1 d . . . . .
H45A H 1.357257 0.042050 -0.010911 0.082 Uiso 1 1 calc R U . . .
H45B H 1.319893 -0.043385 -0.002164 0.082 Uiso 1 1 calc R U . . .
H45C H 1.431641 0.016329 0.052763 0.082 Uiso 1 1 calc R U . . .
C33 C 0.5935(14) 0.1648(7) 0.3704(7) 0.058(3) Uani 1 1 d . . . . .
H33A H 0.517340 0.164771 0.395337 0.070 Uiso 1 1 calc R U . . .
H33B H 0.594354 0.206399 0.345551 0.070 Uiso 1 1 calc R U . . .
C26 C 0.8933(14) 0.5609(9) 0.0447(7) 0.070(4) Uani 1 1 d . . . . .
H26A H 0.926891 0.514241 0.042260 0.105 Uiso 1 1 calc R U . . .
H26B H 0.965297 0.600718 0.073647 0.105 Uiso 1 1 calc R U . . .
H26C H 0.875071 0.574079 0.001423 0.105 Uiso 1 1 calc R U . . .
C32 C 0.7345(13) 0.1769(8) 0.4169(7) 0.063(4) Uani 1 1 d . . . . .
H32A H 0.759117 0.228104 0.442074 0.076 Uiso 1 1 calc R U . . .
H32B H 0.728696 0.141232 0.447524 0.076 Uiso 1 1 calc R U . . .
OW7 O -0.2229(17) 0.7409(8) 0.2888(7) 0.063(6) Uani 0.68(3) 1 d . . P . .
OW7' O -0.326(2) 0.7103(9) 0.2967(10) 0.023(8) Uani 0.32(3) 1 d . . P . .
H2 H 0.997(13) 0.117(7) 0.236(7) 0.050 Uiso 1 1 d . U . . .
H1 H 0.444(13) 0.226(7) 0.230(6) 0.050 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N4 Pd1 N2 158.2(4) . . ?
N4 Pd1 N1 88.2(4) . . ?
N2 Pd1 N1 87.3(4) . . ?
N4 Pd1 N3 88.4(4) . . ?
N2 Pd1 N3 88.0(4) . . ?
N1 Pd1 N3 158.5(4) . . ?
O6 S3 O5 120.0(5) . . ?
O6 S3 N11 107.1(5) . . ?
O5 S3 N11 105.5(5) . . ?
O6 S3 C41 108.0(5) . . ?
O5 S3 C41 108.3(5) . . ?
N11 S3 C41 107.4(5) . . ?
N9 Pd2 N8 88.1(4) . . ?
N9 Pd2 N7 159.5(4) . . ?
N8 Pd2 N7 88.2(4) . . ?
N9 Pd2 N10 88.3(4) . . ?
N8 Pd2 N10 157.9(4) . . ?
N7 Pd2 N10 87.7(4) . . ?
O1 S1 O2 118.6(5) . . ?
O1 S1 N5 104.8(5) . . ?
O2 S1 N5 110.1(6) . . ?
O1 S1 C13 108.6(5) . . ?
O2 S1 C13 106.9(5) . . ?
N5 S1 C13 107.4(5) . . ?
O7 S4 O8 120.7(5) . . ?
O7 S4 N12 105.5(5) . . ?
O8 S4 N12 107.3(5) . . ?
O7 S4 C50 106.5(5) . . ?
O8 S4 C50 107.7(6) . . ?
N12 S4 C50 108.6(5) . . ?
O3 S2 O4 118.4(6) . . ?
O3 S2 N6 108.1(6) . . ?
O4 S2 N6 109.2(6) . . ?
O3 S2 C22 106.8(6) . . ?
O4 S2 C22 107.1(6) . . ?
N6 S2 C22 106.6(6) . . ?
C40 N11 S3 116.0(7) . . ?
C3 N2 C2 110.4(9) . . ?
C3 N2 C4 109.2(9) . . ?
C2 N2 C4 110.8(9) . . ?
C3 N2 Pd1 121.7(7) . . ?
C2 N2 Pd1 99.0(7) . . ?
C4 N2 Pd1 105.3(7) . . ?
C38 N7 C39 108.8(9) . . ?
C38 N7 C29 110.3(10) . . ?
C39 N7 C29 110.1(9) . . ?
C38 N7 Pd2 105.9(7) . . ?
C39 N7 Pd2 123.3(7) . . ?
C29 N7 Pd2 97.8(7) . . ?
C49 N12 S4 120.3(8) . . ?
C30 N8 C31 109.5(10) . . ?
C30 N8 C32 110.5(10) . . ?
C31 N8 C32 110.4(9) . . ?
C30 N8 Pd2 105.3(7) . . ?
C31 N8 Pd2 120.9(8) . . ?
C32 N8 Pd2 99.6(8) . . ?
C5 N3 C6 111.5(9) . . ?
C5 N3 C20 111.0(9) . . ?
C6 N3 C20 109.4(9) . . ?
C5 N3 Pd1 98.2(6) . . ?
C6 N3 Pd1 104.3(7) . . ?
C20 N3 Pd1 121.8(7) . . ?
C37 N10 C36 114.1(10) . . ?
C37 N10 C35 108.9(10) . . ?
C36 N10 C35 109.3(9) . . ?
C37 N10 Pd2 99.2(7) . . ?
C36 N10 Pd2 119.2(8) . . ?
C35 N10 Pd2 105.3(7) . . ?
C1 N1 C11 112.1(10) . . ?
C1 N1 C10 110.3(9) . . ?
C11 N1 C10 108.7(9) . . ?
C1 N1 Pd1 106.8(7) . . ?
C11 N1 Pd1 119.6(8) . . ?
C10 N1 Pd1 98.3(7) . . ?
C21 N6 S2 117.9(8) . . ?
C48 N9 C34 110.1(10) . . ?
C48 N9 C33 111.9(10) . . ?
C34 N9 C33 109.1(10) . . ?
C48 N9 Pd2 120.4(8) . . ?
C34 N9 Pd2 98.2(7) . . ?
C33 N9 Pd2 105.8(7) . . ?
C8 N4 C7 111.2(10) . . ?
C8 N4 C9 108.3(9) . . ?
C7 N4 C9 110.0(10) . . ?
C8 N4 Pd1 122.7(8) . . ?
C7 N4 Pd1 98.1(7) . . ?
C9 N4 Pd1 105.9(7) . . ?
C12 N5 S1 120.2(8) . . ?
C46 C44 C43 119.5(11) . . ?
C46 C44 C45 120.7(10) . . ?
C43 C44 C45 119.7(10) . . ?
C19 C13 C14 121.6(11) . . ?
C19 C13 S1 119.5(9) . . ?
C14 C13 S1 118.8(9) . . ?
C56 C50 C51 119.5(12) . . ?
C56 C50 S4 121.1(10) . . ?
C51 C50 S4 119.4(9) . . ?
C21 C20 N3 113.8(9) . . ?
C25 C27 C28 121.3(11) . . ?
C40 C39 N7 112.1(9) . . ?
C13 C14 C15 118.7(12) . . ?
C27 C25 C24 118.4(11) . . ?
C27 C25 C26 121.7(12) . . ?
C24 C25 C26 120.0(11) . . ?
N3 C5 C4 110.0(10) . . ?
C44 C46 C47 120.1(11) . . ?
C20 C21 N6 112.6(10) . . ?
C42 C43 C44 121.4(11) . . ?
N1 C10 C9 110.0(10) . . ?
C55 C53 C52 119.2(12) . . ?
C55 C53 C54 120.9(12) . . ?
C52 C53 C54 119.8(11) . . ?
C53 C55 C56 121.4(12) . . ?
C49 C48 N9 116.4(10) . . ?
C46 C47 C41 120.2(11) . . ?
N1 C11 C12 113.4(10) . . ?
C52 C51 C50 119.5(12) . . ?
C13 C19 C18 118.6(12) . . ?
N4 C9 C10 110.7(10) . . ?
C30 C29 N7 108.9(10) . . ?
C39 C40 N11 109.5(9) . . ?
C42 C41 C47 120.1(11) . . ?
C42 C41 S3 119.7(9) . . ?
C47 C41 S3 119.8(9) . . ?
N5 C12 C11 106.9(10) . . ?
C24 C23 C22 121.5(12) . . ?
C19 C18 C16 122.0(13) . . ?
N10 C35 C34 110.7(10) . . ?
C16 C15 C14 122.5(12) . . ?
C50 C56 C55 120.5(12) . . ?
N12 C49 C48 112.9(11) . . ?
N4 C7 C6 109.8(10) . . ?
N2 C4 C5 110.9(10) . . ?
C51 C52 C53 119.8(12) . . ?
N2 C2 C1 109.2(9) . . ?
N3 C6 C7 112.0(10) . . ?
C23 C22 C28 119.7(11) . . ?
C23 C22 S2 122.4(9) . . ?
C28 C22 S2 117.9(9) . . ?
C15 C16 C18 116.7(13) . . ?
C15 C16 C17 120.3(13) . . ?
C18 C16 C17 122.9(12) . . ?
C23 C24 C25 119.5(11) . . ?
C43 C42 C41 118.5(11) . . ?
N1 C1 C2 109.1(9) . . ?
N8 C30 C29 112.2(10) . . ?
C22 C28 C27 119.6(11) . . ?
N7 C38 C37 111.1(10) . . ?
N10 C37 C38 109.4(10) . . ?
N9 C34 C35 110.7(10) . . ?
N9 C33 C32 111.2(11) . . ?
N8 C32 C33 108.7(11) . . ?
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
Pd1 N4 2.041(10) . ?
Pd1 N2 2.040(9) . ?
Pd1 N1 2.047(10) . ?
Pd1 N3 2.062(9) . ?
S3 O6 1.418(8) . ?
S3 O5 1.435(8) . ?
S3 N11 1.625(11) . ?
S3 C41 1.773(11) . ?
Pd2 N9 2.037(9) . ?
Pd2 N8 2.037(10) . ?
Pd2 N7 2.045(10) . ?
Pd2 N10 2.060(9) . ?
S1 O1 1.430(9) . ?
S1 O2 1.437(9) . ?
S1 N5 1.606(11) . ?
S1 C13 1.774(11) . ?
S4 O7 1.437(8) . ?
S4 O8 1.437(9) . ?
S4 N12 1.646(11) . ?
S4 C50 1.758(12) . ?
S2 O3 1.432(10) . ?
S2 O4 1.446(10) . ?
S2 N6 1.606(12) . ?
S2 C22 1.779(12) . ?
N11 C40 1.502(15) . ?
N2 C3 1.485(15) . ?
N2 C2 1.491(15) . ?
N2 C4 1.515(14) . ?
N7 C38 1.505(15) . ?
N7 C39 1.515(15) . ?
N7 C29 1.525(15) . ?
N12 C49 1.454(15) . ?
N8 C30 1.495(16) . ?
N8 C31 1.502(15) . ?
N8 C32 1.515(15) . ?
N3 C5 1.486(14) . ?
N3 C6 1.499(15) . ?
N3 C20 1.510(14) . ?
N10 C37 1.489(16) . ?
N10 C36 1.484(16) . ?
N10 C35 1.524(15) . ?
N1 C1 1.503(15) . ?
N1 C11 1.497(15) . ?
N1 C10 1.503(16) . ?
N6 C21 1.520(16) . ?
N9 C48 1.497(16) . ?
N9 C34 1.507(15) . ?
N9 C33 1.519(16) . ?
N4 C8 1.464(15) . ?
N4 C7 1.501(15) . ?
N4 C9 1.510(15) . ?
N5 C12 1.479(15) . ?
C44 C46 1.373(16) . ?
C44 C43 1.378(16) . ?
C44 C45 1.514(16) . ?
C13 C19 1.362(16) . ?
C13 C14 1.380(16) . ?
C50 C56 1.367(16) . ?
C50 C51 1.417(17) . ?
C20 C21 1.499(15) . ?
C27 C25 1.367(17) . ?
C27 C28 1.386(17) . ?
C39 C40 1.508(16) . ?
C14 C15 1.382(17) . ?
C25 C24 1.429(18) . ?
C25 C26 1.528(16) . ?
C5 C4 1.516(17) . ?
C46 C47 1.374(16) . ?
C43 C42 1.379(16) . ?
C10 C9 1.531(17) . ?
C53 C55 1.359(17) . ?
C53 C52 1.415(17) . ?
C53 C54 1.505(17) . ?
C55 C56 1.382(17) . ?
C48 C49 1.488(17) . ?
C47 C41 1.389(16) . ?
C11 C12 1.522(18) . ?
C51 C52 1.380(17) . ?
C19 C18 1.387(18) . ?
C29 C30 1.505(17) . ?
C41 C42 1.387(16) . ?
C23 C24 1.363(17) . ?
C23 C22 1.369(17) . ?
C18 C16 1.403(18) . ?
C35 C34 1.526(18) . ?
C15 C16 1.374(18) . ?
C7 C6 1.507(16) . ?
C2 C1 1.545(16) . ?
C22 C28 1.385(17) . ?
C16 C17 1.515(18) . ?
C38 C37 1.532(17) . ?
C33 C32 1.520(18) . ?
OW7 OW7' 1.12(2) . ?
