#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:52:00 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715789.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_7715789
loop_
_publ_author_name
'Reigosa, Francisco'
'Polo, Paula M.'
'Pereira, M. Teresa'
'Vila, José M'
_publ_section_title
;
 Reactivity of Schiff base-[C,N,S] pincer palladacycles: hydrolysis
 renders singular trinuclear, tetranuclear, and heteropentanuclear
 Pd₃W₂ coordinated complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9680
_journal_page_last               9691
_journal_paper_doi               10.1039/d4dt00756e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '0.5(C32 H38 N4 O4 Pd4 S4), Cl O4, C H Cl3'
_chemical_formula_sum            'C17 H20 Cl4 N2 O6 Pd2 S2'
_chemical_formula_weight         767.131
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-02-18 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.262(3)
_cell_angle_beta                 104.871(3)
_cell_angle_gamma                107.653(4)
_cell_formula_units_Z            4
_cell_length_a                   11.6987(6)
_cell_length_b                   15.0875(8)
_cell_length_c                   18.3377(9)
_cell_measurement_reflns_used    5856
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      73.99
_cell_measurement_theta_min      3.40
_cell_volume                     2769.0(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1983
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68334
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9982
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.31
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.748
_exptl_absorpt_correction_T_max  0.7848
_exptl_absorpt_correction_T_min  0.4670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0904 after correction.
The Ratio of minimum to maximum transmission is 0.5951.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       needle
_exptl_crystal_F_000             1518.474
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.5888
_refine_diff_density_min         -1.8224
_refine_diff_density_rms         0.3095
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             13.3549
_refine_ls_extinction_coef       0.00019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0204
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.2051
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6205
_reflns_number_total             10523
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00756e1.cif
_cod_data_source_block           20VAA038
_cod_depositor_comments
'Adding full bibliography for 7715787--7715791.cif.'
_cod_database_code               7715789
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N00M(H00M), N00N(H00N), N00P(H00P), N00T(H00T), C01Q(H2), C01W(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C014(H014), C017(H017), C019(H019),
 C01A(H01j), C01C(H01l), C01J(H01u), C01K(H01K), C01N(H01N), C01O(H01O),
 C01S(H01y), C01T(H01z), C01U(H01), C01V(H1)
2.c Idealised Me refined as rotating group:
 C018(H01a,H01b,H01c), C01B(H01d,H01e,H01f), C01G(H01m,H01p,H01q), C01H(H01r,
 H01s,H01t), C01L(H01g,H01h,H01i), C01P(H01v,H01w,H01x)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Pd01 Pd 0.79510(8) 0.96774(6) 0.44997(5) 0.0361(2) Uani 1.000000 .
Pd02 Pd 0.95061(8) 0.84984(6) 0.42781(5) 0.0362(2) Uani 1.000000 .
Pd03 Pd 0.07366(8) 0.62318(6) 0.11739(5) 0.0401(2) Uani 1.000000 .
Pd04 Pd 0.08944(8) 0.60880(6) -0.04147(5) 0.0408(2) Uani 1.000000 .
S005 S 0.7192(3) 0.9362(2) 0.54615(17) 0.0399(6) Uani 1.000000 .
S006 S 0.8917(3) 0.7533(2) 0.49811(17) 0.0413(6) Uani 1.000000 .
S007 S -0.0975(3) 0.6636(2) 0.11747(17) 0.0444(7) Uani 1.000000 .
Cl00 Cl 0.1421(3) 0.4853(3) 0.37916(19) 0.0515(7) Uani 1.000000 .
Cl1 Cl 0.5769(3) 0.8553(3) 0.1952(2) 0.0605(9) Uani 1.000000 .
S00A S -0.0525(4) 0.6771(3) -0.0781(2) 0.0594(9) Uani 1.000000 .
Cl2 Cl 0.5383(4) 0.3626(3) 0.3843(3) 0.0854(12) Uani 1.000000 .
Cl3 Cl 0.2806(6) 0.2138(3) 0.3175(3) 0.1084(18) Uani 1.000000 .
Cl4 Cl 0.3781(5) 0.3155(5) 0.2197(3) 0.1109(17) Uani 1.000000 .
Cl5 Cl 0.8180(7) 1.2292(5) 0.3009(5) 0.158(3) Uani 1.000000 .
O00G O 0.9945(7) 0.9330(5) 0.3594(4) 0.0370(17) Uani 1.000000 .
O00H O 0.2276(7) 0.5807(6) 0.1287(4) 0.0440(19) Uani 1.000000 .
O00I O 0.8631(7) 1.0150(6) 0.3689(4) 0.0402(18) Uani 1.000000 .
Cl6 Cl 0.6755(8) 1.1847(8) 0.3945(4) 0.186(4) Uani 1.000000 .
O00K O 0.2239(8) 0.5555(6) -0.0006(4) 0.044(2) Uani 1.000000 .
Cl7 Cl 0.5406(8) 1.1196(5) 0.2287(5) 0.214(5) Uani 1.000000 .
N00M N 0.8550(9) 1.1147(7) 0.5188(5) 0.038(2) Uani 1.000000 .
H00M H 0.8430(9) 1.1503(7) 0.4852(5) 0.046(3) Uiso 1.000000 R
N00N N 0.7626(9) 0.8239(7) 0.3810(5) 0.040(2) Uani 1.000000 .
H00N H 0.7411(9) 0.8169(7) 0.3267(5) 0.048(3) Uiso 1.000000 R
O00O O 0.5645(9) 0.9027(8) 0.2724(6) 0.068(3) Uani 1.000000 .
N00P N 0.1630(10) 0.7217(7) 0.0686(6) 0.049(3) Uani 1.000000 .
H00P H 0.2520(10) 0.7421(7) 0.0906(6) 0.059(3) Uiso 1.000000 R
O00R O 0.6559(9) 0.8010(8) 0.2081(5) 0.065(3) Uani 1.000000 .
O00S O 0.1460(9) 0.5032(8) 0.3067(6) 0.072(3) Uani 1.000000 .
N00T N -0.0132(9) 0.5114(8) 0.1500(5) 0.045(2) Uani 1.000000 .
H00T H 0.0486(9) 0.5030(8) 0.1878(5) 0.054(3) Uiso 1.000000 R
C00U C 0.7990(10) 1.1368(8) 0.5780(6) 0.036(2) Uani 1.000000 .
C00V C 0.7200(12) 0.7044(9) 0.4464(7) 0.047(3) Uani 1.000000 .
C00W C 0.6977(10) 1.1735(9) 0.6993(6) 0.042(3) Uani 1.000000 .
H00W H 0.6645(10) 1.1868(9) 0.7413(6) 0.050(3) Uiso 1.000000 R
C00X C 0.9417(11) 0.9916(9) 0.3406(6) 0.040(3) Uani 1.000000 .
C00Y C 0.8100(11) 1.2335(9) 0.6163(7) 0.042(3) Uani 1.000000 .
H00Y H 0.8516(11) 1.2869(9) 0.6015(7) 0.051(3) Uiso 1.000000 R
C00Z C 0.7582(10) 1.2504(9) 0.6771(7) 0.045(3) Uani 1.000000 .
H00Z H 0.7649(10) 1.3160(9) 0.7036(7) 0.054(4) Uiso 1.000000 R
C010 C -0.1128(11) 0.5199(9) 0.1806(7) 0.043(3) Uani 1.000000 .
C011 C 0.2661(11) 0.5558(9) 0.0699(7) 0.042(3) Uani 1.000000 .
O013 O 0.4551(10) 0.7902(8) 0.1364(7) 0.094(4) Uani 1.000000 .
C014 C 0.6380(13) 0.6308(9) 0.4605(8) 0.056(3) Uani 1.000000 .
H014 H 0.6697(13) 0.6085(9) 0.5023(8) 0.068(4) Uiso 1.000000 R
C015 C 0.7339(11) 1.0587(8) 0.5995(7) 0.040(3) Uani 1.000000 .
C016 C 0.6728(11) 0.7379(8) 0.3868(7) 0.042(3) Uani 1.000000 .
C017 C 0.5091(14) 0.5892(10) 0.4137(9) 0.065(4) Uani 1.000000 .
H017 H 0.4510(14) 0.5393(10) 0.4243(9) 0.078(5) Uiso 1.000000 R
C018 C 0.5457(11) 0.8702(9) 0.4983(8) 0.053(3) Uani 1.000000 .
H01a H 0.5132(15) 0.894(5) 0.456(4) 0.079(5) Uiso 1.000000 GR
H01b H 0.5236(12) 0.7983(11) 0.474(5) 0.079(5) Uiso 1.000000 GR
H01c H 0.5065(13) 0.882(6) 0.5391(13) 0.079(5) Uiso 1.000000 GR
C019 C -0.2598(12) 0.4672(10) 0.2461(7) 0.053(3) Uani 1.000000 .
H019 H -0.2920(12) 0.4267(10) 0.2740(7) 0.064(4) Uiso 1.000000 R
C01A C -0.1606(13) 0.4571(11) 0.2194(8) 0.057(4) Uani 1.000000 .
H01j H -0.1270(13) 0.4090(11) 0.2274(8) 0.068(4) Uiso 1.000000 R
C01B C 0.9783(13) 1.0360(10) 0.2818(8) 0.051(3) Uani 1.000000 .
H01d H 1.067(3) 1.045(6) 0.288(4) 0.077(5) Uiso 1.000000 GR
H01e H 0.920(5) 0.991(3) 0.2262(8) 0.077(5) Uiso 1.000000 GR
H01f H 0.971(8) 1.101(3) 0.293(3) 0.077(5) Uiso 1.000000 GR
C01C C -0.3112(13) 0.5349(10) 0.2326(8) 0.058(4) Uani 1.000000 .
H01l H -0.3794(13) 0.5397(10) 0.2503(8) 0.069(4) Uiso 1.000000 R
C01D C -0.1625(11) 0.5874(10) 0.1677(7) 0.045(3) Uani 1.000000 .
O01E O 0.2009(15) 0.4211(12) 0.3883(9) 0.125(6) Uani 1.000000 .
C01F C 0.1322(14) 0.8048(9) 0.0692(8) 0.054(3) Uani 1.000000 .
C01G C -0.0393(12) 0.7862(9) 0.1951(7) 0.051(3) Uani 1.000000 .
H01m H 0.017(7) 0.788(2) 0.2460(16) 0.077(5) Uiso 1.000000 GR
H01p H 0.009(7) 0.8369(11) 0.178(2) 0.077(5) Uiso 1.000000 GR
H01q H -0.1127(13) 0.800(3) 0.204(4) 0.077(5) Uiso 1.000000 GR
C01H C 0.3815(12) 0.5296(11) 0.0929(8) 0.056(3) Uani 1.000000 .
H01r H 0.444(4) 0.579(4) 0.146(3) 0.084(5) Uiso 1.000000 GR
H01s H 0.3539(18) 0.463(3) 0.096(6) 0.084(5) Uiso 1.000000 GR
H01t H 0.421(5) 0.530(7) 0.052(3) 0.084(5) Uiso 1.000000 GR
O01I O 0.6422(13) 0.9336(9) 0.1709(7) 0.102(4) Uani 1.000000 .
C01J C -0.2646(12) 0.5955(10) 0.1936(8) 0.052(3) Uani 1.000000 .
H01u H -0.3002(12) 0.6422(10) 0.1842(8) 0.063(4) Uiso 1.000000 R
C01K C 0.6854(11) 1.0793(10) 0.6612(7) 0.046(3) Uani 1.000000 .
H01K H 0.6436(11) 1.0267(10) 0.6767(7) 0.055(4) Uiso 1.000000 R
C01L C 0.9247(12) 0.6446(9) 0.4630(7) 0.047(3) Uani 1.000000 .
H01g H 0.900(8) 0.622(4) 0.4039(10) 0.071(4) Uiso 1.000000 GR
H01h H 1.0169(18) 0.6613(19) 0.489(4) 0.071(4) Uiso 1.000000 GR
H01i H 0.875(6) 0.591(2) 0.477(5) 0.071(4) Uiso 1.000000 GR
C01M C 0.0211(14) 0.7915(9) 0.0084(7) 0.051(3) Uani 1.000000 .
C01N C 0.5428(11) 0.6955(9) 0.3405(7) 0.047(3) Uani 1.000000 .
H01N H 0.5094(11) 0.7200(9) 0.3008(7) 0.056(4) Uiso 1.000000 R
C01O C 0.4635(14) 0.6188(10) 0.3520(9) 0.059(4) Uani 1.000000 .
H01O H 0.3755(14) 0.5853(10) 0.3170(9) 0.071(4) Uiso 1.000000 R
C01P C -0.0147(19) 0.7271(12) -0.1528(9) 0.082(5) Uani 1.000000 .
H01v H 0.076(3) 0.774(7) -0.130(3) 0.123(8) Uiso 1.000000 GR
H01w H -0.030(11) 0.6721(15) -0.202(3) 0.123(8) Uiso 1.000000 GR
H01x H -0.070(8) 0.762(8) -0.167(5) 0.123(8) Uiso 1.000000 GR
C01Q C 0.3817(17) 0.3269(14) 0.3194(10) 0.088(6) Uani 1.000000 .
H2 H 0.3500(17) 0.3797(14) 0.3394(10) 0.106(7) Uiso 1.000000 R
O01R O 0.2211(16) 0.5741(11) 0.4484(8) 0.138(6) Uani 1.000000 .
C01S C 0.2058(18) 0.8996(10) 0.1305(8) 0.068(4) Uani 1.000000 .
H01y H 0.2871(18) 0.9129(10) 0.1686(8) 0.082(5) Uiso 1.000000 R
C01T C -0.030(2) 0.8650(12) 0.0141(10) 0.087(6) Uani 1.000000 .
H01z H -0.110(2) 0.8532(12) -0.0237(10) 0.104(7) Uiso 1.000000 R
C01U C 0.045(2) 0.9571(13) 0.0788(10) 0.098(7) Uani 1.000000 .
H01 H 0.016(2) 1.0095(13) 0.0834(10) 0.118(8) Uiso 1.000000 R
C01V C 0.158(2) 0.9744(12) 0.1347(10) 0.086(6) Uani 1.000000 .
H1 H 0.205(2) 1.0381(12) 0.1775(10) 0.103(7) Uiso 1.000000 R
C01W C 0.6826(17) 1.1368(12) 0.3012(10) 0.084(5) Uani 1.000000 .
H3 H 0.6936(17) 1.0722(12) 0.2933(10) 0.101(6) Uiso 1.000000 R
O4 O 0.0217(11) 0.4603(14) 0.3833(8) 0.128(6) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36842 0.69938 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17445 3.99034 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33536 0.55132 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
S005 Pd01 Pd02 106.11(8) . . ?
S005 Pd01 Pd02 95.35(8) . 2_776 ?
O00I Pd01 Pd02 80.6(2) . . ?
O00I Pd01 Pd02 80.8(2) . 2_776 ?
O00I Pd01 S005 172.2(2) . . ?
N00M Pd01 Pd02 40.5(3) . 2_776 ?
N00M Pd01 Pd02 128.5(3) . . ?
N00M Pd01 S005 85.7(3) . . ?
N00M Pd01 O00I 87.0(3) . . ?
N00N Pd01 Pd02 131.5(3) . 2_776 ?
N00N Pd01 Pd02 43.4(3) . . ?
N00N Pd01 S005 99.5(3) . . ?
N00N Pd01 O00I 88.1(3) . . ?
N00N Pd01 N00M 171.3(4) . . ?
S006 Pd02 Pd01 105.95(8) . 2_776 ?
S006 Pd02 Pd01 98.85(8) . . ?
O00G Pd02 Pd01 80.23(19) . . ?
O00G Pd02 Pd01 77.0(2) . 2_776 ?
O00G Pd02 S006 177.0(2) . . ?
N00M Pd02 Pd01 131.6(2) 2_776 . ?
N00M Pd02 Pd01 39.7(2) 2_776 2_776 ?
N00M Pd02 S006 94.4(3) 2_776 . ?
N00M Pd02 O00G 88.4(3) 2_776 . ?
N00N Pd02 Pd01 44.7(2) . . ?
N00N Pd02 Pd01 136.6(2) . 2_776 ?
N00N Pd02 S006 86.2(3) . . ?
N00N Pd02 O00G 91.2(4) . . ?
N00N Pd02 N00M 176.2(3) . 2_776 ?
S007 Pd03 Pd04 94.68(8) . 2_565 ?
S007 Pd03 Pd04 104.91(8) . . ?
O00H Pd03 Pd04 81.6(2) . . ?
O00H Pd03 Pd04 83.3(2) . 2_565 ?
O00H Pd03 S007 173.1(2) . . ?
N00P Pd03 Pd04 44.0(3) . . ?
N00P Pd03 Pd04 131.4(3) . 2_565 ?
N00P Pd03 S007 99.7(3) . . ?
N00P Pd03 O00H 86.5(4) . . ?
N00T Pd03 Pd04 127.6(3) . . ?
N00T Pd03 Pd04 40.2(3) . 2_565 ?
N00T Pd03 S007 85.2(3) . . ?
N00T Pd03 O00H 89.0(4) . . ?
N00T Pd03 N00P 171.1(4) . . ?
S00A Pd04 Pd03 97.00(9) . . ?
S00A Pd04 Pd03 104.98(10) . 2_565 ?
O00K Pd04 Pd03 80.3(2) . . ?
O00K Pd04 Pd03 78.3(2) . 2_565 ?
O00K Pd04 S00A 175.9(2) . . ?
N00P Pd04 Pd03 45.5(3) . . ?
N00P Pd04 Pd03 138.0(3) . 2_565 ?
N00P Pd04 S00A 86.0(3) . . ?
N00P Pd04 O00K 89.9(4) . . ?
N00T Pd04 Pd03 131.5(3) 2_565 . ?
N00T Pd04 Pd03 39.0(3) 2_565 2_565 ?
N00T Pd04 S00A 95.7(3) 2_565 . ?
N00T Pd04 O00K 88.3(3) 2_565 . ?
N00T Pd04 N00P 176.9(4) 2_565 . ?
C015 S005 Pd01 98.9(4) . . ?
C018 S005 Pd01 107.6(5) . . ?
C018 S005 C015 101.2(5) . . ?
C00V S006 Pd02 98.2(4) . . ?
C01L S006 Pd02 107.1(4) . . ?
C01L S006 C00V 101.4(6) . . ?
C01D S007 Pd03 98.5(4) . . ?
C01G S007 Pd03 108.1(4) . . ?
C01G S007 C01D 100.2(6) . . ?
O01E Cl00 O00S 108.3(8) . . ?
O01R Cl00 O00S 110.1(8) . . ?
O01R Cl00 O01E 103.6(11) . . ?
O4 Cl00 O00S 112.9(7) . . ?
O4 Cl00 O01E 116.7(10) . . ?
O4 Cl00 O01R 104.7(10) . . ?
O00R Cl1 O00O 109.1(6) . . ?
O013 Cl1 O00O 110.2(7) . . ?
O013 Cl1 O00R 109.7(7) . . ?
O01I Cl1 O00O 108.1(7) . . ?
O01I Cl1 O00R 107.5(8) . . ?
O01I Cl1 O013 112.1(8) . . ?
C01M S00A Pd04 98.3(5) . . ?
C01P S00A Pd04 107.1(6) . . ?
C01P S00A C01M 98.7(7) . . ?
C00X O00G Pd02 126.6(7) . . ?
C011 O00H Pd03 122.7(7) . . ?
C00X O00I Pd01 127.2(8) . . ?
C011 O00K Pd04 126.2(7) . . ?
Pd02 N00M Pd01 99.8(4) 2_776 . ?
H00M N00M Pd01 109.5(3) . . ?
H00M N00M Pd02 109.5(3) . 2_776 ?
C00U N00M Pd01 116.6(7) . . ?
C00U N00M Pd02 111.6(7) . 2_776 ?
C00U N00M H00M 109.5(6) . . ?
Pd02 N00N Pd01 91.9(4) . . ?
H00N N00N Pd01 108.9(3) . . ?
H00N N00N Pd02 108.9(3) . . ?
C016 N00N Pd01 120.9(7) . . ?
C016 N00N Pd02 116.1(7) . . ?
C016 N00N H00N 108.9(6) . . ?
Pd04 N00P Pd03 90.5(4) . . ?
H00P N00P Pd03 110.0(3) . . ?
H00P N00P Pd04 110.0(3) . . ?
C01F N00P Pd03 119.7(8) . . ?
C01F N00P Pd04 115.3(8) . . ?
C01F N00P H00P 110.0(8) . . ?
Pd04 N00T Pd03 100.8(4) 2_565 . ?
H00T N00T Pd03 109.4(3) . . ?
H00T N00T Pd04 109.4(3) . 2_565 ?
C010 N00T Pd03 116.7(8) . . ?
C010 N00T Pd04 110.6(7) . 2_565 ?
C010 N00T H00T 109.4(6) . . ?
C00Y C00U N00M 121.8(11) . . ?
C015 C00U N00M 118.5(9) . . ?
C015 C00U C00Y 119.7(10) . . ?
C014 C00V S006 121.7(11) . . ?
C016 C00V S006 118.2(10) . . ?
C016 C00V C014 120.0(12) . . ?
C00Z C00W H00W 119.9(7) . . ?
C01K C00W H00W 119.9(7) . . ?
C01K C00W C00Z 120.2(10) . . ?
O00I C00X O00G 124.8(11) . . ?
C01B C00X O00G 117.4(10) . . ?
C01B C00X O00I 117.8(11) . . ?
H00Y C00Y C00U 120.8(7) . . ?
C00Z C00Y C00U 118.4(12) . . ?
C00Z C00Y H00Y 120.8(7) . . ?
C00Y C00Z C00W 121.3(11) . . ?
H00Z C00Z C00W 119.3(7) . . ?
H00Z C00Z C00Y 119.3(7) . . ?
C01A C010 N00T 120.5(11) . . ?
C01D C010 N00T 118.4(11) . . ?
C01D C010 C01A 121.0(11) . . ?
O00K C011 O00H 128.4(11) . . ?
C01H C011 O00H 113.2(10) . . ?
C01H C011 O00K 118.3(10) . . ?
H014 C014 C00V 120.4(8) . . ?
C017 C014 C00V 119.2(14) . . ?
C017 C014 H014 120.4(9) . . ?
C00U C015 S005 117.4(8) . . ?
C01K C015 S005 122.8(10) . . ?
C01K C015 C00U 119.8(10) . . ?
C00V C016 N00N 117.2(11) . . ?
C01N C016 N00N 122.5(11) . . ?
C01N C016 C00V 120.0(12) . . ?
H017 C017 C014 119.6(9) . . ?
C01O C017 C014 120.7(14) . . ?
C01O C017 H017 119.6(8) . . ?
H01a C018 S005 109.5 . . ?
H01b C018 S005 109.5 . . ?
H01b C018 H01a 109.5 . . ?
H01c C018 S005 109.5 . . ?
H01c C018 H01a 109.5 . . ?
H01c C018 H01b 109.5 . . ?
C01A C019 H019 119.4(9) . . ?
C01C C019 H019 119.4(8) . . ?
C01C C019 C01A 121.2(13) . . ?
C019 C01A C010 118.0(13) . . ?
H01j C01A C010 121.0(7) . . ?
H01j C01A C019 121.0(9) . . ?
H01d C01B C00X 109.5 . . ?
H01e C01B C00X 109.5 . . ?
H01e C01B H01d 109.5 . . ?
H01f C01B C00X 109.5 . . ?
H01f C01B H01d 109.5 . . ?
H01f C01B H01e 109.5 . . ?
H01l C01C C019 119.8(8) . . ?
C01J C01C C019 120.4(12) . . ?
C01J C01C H01l 119.8(8) . . ?
C010 C01D S007 118.3(9) . . ?
C01J C01D S007 121.3(10) . . ?
C01J C01D C010 120.4(12) . . ?
C01M C01F N00P 118.8(12) . . ?
C01S C01F N00P 122.3(13) . . ?
C01S C01F C01M 118.9(12) . . ?
H01m C01G S007 109.5 . . ?
H01p C01G S007 109.5 . . ?
H01p C01G H01m 109.5 . . ?
H01q C01G S007 109.5 . . ?
H01q C01G H01m 109.5 . . ?
H01q C01G H01p 109.5 . . ?
H01r C01H C011 109.5 . . ?
H01s C01H C011 109.5 . . ?
H01s C01H H01r 109.5 . . ?
H01t C01H C011 109.5 . . ?
H01t C01H H01r 109.5 . . ?
H01t C01H H01s 109.5 . . ?
C01D C01J C01C 119.0(12) . . ?
H01u C01J C01C 120.5(8) . . ?
H01u C01J C01D 120.5(8) . . ?
C015 C01K C00W 120.6(12) . . ?
H01K C01K C00W 119.7(7) . . ?
H01K C01K C015 119.7(7) . . ?
H01g C01L S006 109.5 . . ?
H01h C01L S006 109.5 . . ?
H01h C01L H01g 109.5 . . ?
H01i C01L S006 109.5 . . ?
H01i C01L H01g 109.5 . . ?
H01i C01L H01h 109.5 . . ?
C01F C01M S00A 117.1(9) . . ?
C01T C01M S00A 121.2(12) . . ?
C01T C01M C01F 121.7(13) . . ?
H01N C01N C016 120.3(8) . . ?
C01O C01N C016 119.4(13) . . ?
C01O C01N H01N 120.3(8) . . ?
C01N C01O C017 120.4(13) . . ?
H01O C01O C017 119.8(8) . . ?
H01O C01O C01N 119.8(8) . . ?
H01v C01P S00A 109.5 . . ?
H01w C01P S00A 109.5 . . ?
H01w C01P H01v 109.5 . . ?
H01x C01P S00A 109.5 . . ?
H01x C01P H01v 109.5 . . ?
H01x C01P H01w 109.5 . . ?
Cl3 C01Q Cl2 110.7(12) . . ?
Cl4 C01Q Cl2 110.1(10) . . ?
Cl4 C01Q Cl3 109.9(9) . . ?
H2 C01Q Cl2 108.7(6) . . ?
H2 C01Q Cl3 108.7(6) . . ?
H2 C01Q Cl4 108.7(7) . . ?
H01y C01S C01F 120.5(9) . . ?
C01V C01S C01F 119.0(16) . . ?
C01V C01S H01y 120.5(11) . . ?
H01z C01T C01M 121.9(10) . . ?
C01U C01T C01M 116.3(17) . . ?
C01U C01T H01z 121.9(10) . . ?
H01 C01U C01T 118.6(10) . . ?
C01V C01U C01T 122.9(16) . . ?
C01V C01U H01 118.6(10) . . ?
C01U C01V C01S 120.6(16) . . ?
H1 C01V C01S 119.7(11) . . ?
H1 C01V C01U 119.7(10) . . ?
Cl6 C01W Cl5 104.8(10) . . ?
Cl7 C01W Cl5 111.6(10) . . ?
Cl7 C01W Cl6 107.6(12) . . ?
H3 C01W Cl5 110.9(7) . . ?
H3 C01W Cl6 110.9(6) . . ?
H3 C01W Cl7 110.9(6) . . ?
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
Pd01 Pd02 2.9327(11) . ?
Pd01 Pd02 3.1324(12) 2_776 ?
Pd01 S005 2.262(3) . ?
Pd01 O00I 2.042(8) . ?
Pd01 N00M 2.032(9) . ?
Pd01 N00N 2.065(8) . ?
Pd02 S006 2.257(3) . ?
Pd02 O00G 2.044(8) . ?
Pd02 N00M 2.063(9) 2_776 ?
Pd02 N00N 2.014(9) . ?
Pd03 Pd04 2.9215(12) . ?
Pd03 Pd04 3.1385(12) 2_565 ?
Pd03 S007 2.264(3) . ?
Pd03 O00H 2.068(8) . ?
Pd03 N00P 2.084(11) . ?
Pd03 N00T 2.010(11) . ?
Pd04 S00A 2.258(3) . ?
Pd04 O00K 2.041(8) . ?
Pd04 N00P 2.031(9) . ?
Pd04 N00T 2.063(9) 2_565 ?
S005 C015 1.781(11) . ?
S005 C018 1.812(12) . ?
S006 C00V 1.798(13) . ?
S006 C01L 1.792(12) . ?
S007 C01D 1.770(13) . ?
S007 C01G 1.806(11) . ?
Cl00 O00S 1.434(9) . ?
Cl00 O01E 1.367(11) . ?
Cl00 O01R 1.418(13) . ?
Cl00 O4 1.371(11) . ?
Cl1 O00O 1.473(10) . ?
Cl1 O00R 1.426(10) . ?
Cl1 O013 1.401(9) . ?
Cl1 O01I 1.443(12) . ?
S00A C01M 1.787(13) . ?
S00A C01P 1.815(16) . ?
Cl2 C01Q 1.734(18) . ?
Cl3 C01Q 1.743(19) . ?
Cl4 C01Q 1.780(18) . ?
Cl5 C01W 1.767(18) . ?
O00G C00X 1.290(13) . ?
O00H C011 1.283(13) . ?
O00I C00X 1.258(13) . ?
Cl6 C01W 1.707(19) . ?
O00K C011 1.257(13) . ?
Cl7 C01W 1.737(17) . ?
N00M H00M 0.9300 . ?
N00M C00U 1.423(13) . ?
N00N H00N 0.9300 . ?
N00N C016 1.451(15) . ?
N00P H00P 0.9300 . ?
N00P C01F 1.404(16) . ?
N00T H00T 0.9300 . ?
N00T C010 1.440(14) . ?
C00U C00Y 1.393(15) . ?
C00U C015 1.406(16) . ?
C00V C014 1.361(18) . ?
C00V C016 1.381(17) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.382(17) . ?
C00W C01K 1.352(16) . ?
C00X C01B 1.498(16) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.403(16) . ?
C00Z H00Z 0.9500 . ?
C010 C01A 1.400(18) . ?
C010 C01D 1.359(17) . ?
C011 C01H 1.509(17) . ?
C014 H014 0.9500 . ?
C014 C017 1.372(19) . ?
C015 C01K 1.398(15) . ?
C016 C01N 1.380(16) . ?
C017 H017 0.9500 . ?
C017 C01O 1.37(2) . ?
C018 H01a 0.9800 . ?
C018 H01b 0.9800 . ?
C018 H01c 0.9800 . ?
C019 H019 0.9500 . ?
C019 C01A 1.403(17) . ?
C019 C01C 1.377(19) . ?
C01A H01j 0.9500 . ?
C01B H01d 0.9800 . ?
C01B H01e 0.9800 . ?
C01B H01f 0.9800 . ?
C01C H01l 0.9500 . ?
C01C C01J 1.372(19) . ?
C01D C01J 1.421(16) . ?
C01F C01M 1.397(19) . ?
C01F C01S 1.400(18) . ?
C01G H01m 0.9800 . ?
C01G H01p 0.9800 . ?
C01G H01q 0.9800 . ?
C01H H01r 0.9800 . ?
C01H H01s 0.9800 . ?
C01H H01t 0.9800 . ?
C01J H01u 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01g 0.9800 . ?
C01L H01h 0.9800 . ?
C01L H01i 0.9800 . ?
C01M C01T 1.403(17) . ?
C01N H01N 0.9500 . ?
C01N C01O 1.349(18) . ?
C01O H01O 0.9500 . ?
C01P H01v 0.9800 . ?
C01P H01w 0.9800 . ?
C01P H01x 0.9800 . ?
C01Q H2 1.0000 . ?
C01S H01y 0.9500 . ?
C01S C01V 1.40(2) . ?
C01T H01z 0.9500 . ?
C01T C01U 1.40(2) . ?
C01U H01 0.9500 . ?
C01U C01V 1.34(3) . ?
C01V H1 0.9500 . ?
C01W H3 1.0000 . ?
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
Pd01 O00I C00X O00G -0.7(9) . . . . ?
Pd01 O00I C00X C01B -179.8(9) . . . . ?
Pd01 N00M C00U C00Y -165.8(7) . . . . ?
Pd01 N00M C00U C015 15.9(9) . . . . ?
Pd01 N00N C016 C00V -86.9(8) . . . . ?
Pd01 N00N C016 C01N 87.4(9) . . . . ?
Pd02 O00G C00X O00I 7.9(8) . . . . ?
Pd02 O00G C00X C01B -173.0(9) . . . . ?
Pd02 N00M C00U C00Y 80.5(8) 2_776 . . . ?
Pd02 N00M C00U C015 -97.8(8) 2_776 . . . ?
Pd02 N00N C016 C00V 22.7(8) . . . . ?
Pd02 N00N C016 C01N -163.0(8) . . . . ?
Pd03 O00H C011 O00K 2.5(9) . . . . ?
Pd03 O00H C011 C01H 178.9(9) . . . . ?
Pd03 N00P C01F C01M -81.8(10) . . . . ?
Pd03 N00P C01F C01S 95.4(10) . . . . ?
Pd03 N00T C010 C01A -167.3(8) . . . . ?
Pd03 N00T C010 C01D 15.3(9) . . . . ?
Pd04 O00K C011 O00H 6.7(10) . . . . ?
Pd04 O00K C011 C01H -169.6(10) . . . . ?
Pd04 N00P C01F C01M 24.4(10) . . . . ?
Pd04 N00P C01F C01S -158.4(9) . . . . ?
Pd04 N00T C010 C01A 78.3(9) 2_565 . . . ?
Pd04 N00T C010 C01D -99.1(8) 2_565 . . . ?
S005 C015 C00U N00M -3.4(10) . . . . ?
S005 C015 C00U C00Y 178.2(8) . . . . ?
S005 C015 C01K C00W -179.2(9) . . . . ?
S006 C00V C014 C017 -173.5(11) . . . . ?
S006 C00V C016 N00N -11.6(9) . . . . ?
S006 C00V C016 C01N 173.9(8) . . . . ?
S007 C01D C010 N00T -2.2(10) . . . . ?
S007 C01D C010 C01A -179.5(9) . . . . ?
S007 C01D C01J C01C -179.8(10) . . . . ?
S00A C01M C01F N00P -14.1(12) . . . . ?
S00A C01M C01F C01S 168.6(10) . . . . ?
S00A C01M C01T C01U -171.4(14) . . . . ?
N00M C00U C00Y C00Z -176.6(10) . . . . ?
N00M C00U C015 C01K 175.7(10) . . . . ?
N00N C016 C00V C014 173.2(10) . . . . ?
N00N C016 C01N C01O -176.5(11) . . . . ?
N00P C01F C01M C01T 166.8(13) . . . . ?
N00P C01F C01S C01V -169.4(14) . . . . ?
N00T C010 C01A C019 -178.5(11) . . . . ?
N00T C010 C01D C01J 177.3(10) . . . . ?
C00U C00Y C00Z C00W 0.1(12) . . . . ?
C00U C015 C01K C00W 1.7(13) . . . . ?
C00V C014 C017 C01O 1.9(15) . . . . ?
C00V C016 C01N C01O -2.4(13) . . . . ?
C010 C01A C019 C01C 1.8(14) . . . . ?
C010 C01D C01J C01C 0.7(14) . . . . ?
C014 C017 C01O C01N -5.6(17) . . . . ?
C016 C01N C01O C017 5.8(14) . . . . ?
C019 C01C C01J C01D -0.1(15) . . . . ?
C01F C01M C01T C01U 7.6(16) . . . . ?
C01F C01S C01V C01U -2.8(18) . . . . ?
C01M C01T C01U C01V -2.4(19) . . . . ?
C01S C01V C01U C01T 0(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 364.7 121.9 '2 CHCl3'
