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#$Date: 2022-03-11 02:09:56 +0200 (Fri, 11 Mar 2022) $
#$Revision: 273629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709730.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_7709730
loop_
_publ_author_name
'Cesarec, Sara'
'Edgar, Fraser'
'Lai, Titan'
'White, Andrew J. P.'
'Plisson, Christophe'
'Miller, Philip'
_publ_section_title
;
 Synthesis of carbon-11 radiolabelled transition metal complexes using
 11C-dithiocarbamates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00266C
_journal_year                    2022
_chemical_formula_moiety         'C32 H36 N P2 Pd S2, 2(C H Cl3), Cl'
_chemical_formula_sum            'C34 H38 Cl7 N P2 Pd S2'
_chemical_formula_weight         941.26
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-21 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                91.6478(16)
_cell_angle_beta                 92.6572(16)
_cell_angle_gamma                92.2153(12)
_cell_formula_units_Z            4
_cell_length_a                   15.3553(2)
_cell_length_b                   15.3770(2)
_cell_length_c                   17.2255(4)
_cell_measurement_reflns_used    40413
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1410
_cell_measurement_theta_min      2.7200
_cell_volume                     4057.95(12)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23485
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.660
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         23485
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19348
_reflns_number_total             23485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00266c2.cif
_cod_data_source_block           8
_cod_original_cell_volume        4057.94(13)
_cod_database_code               7709730
_shelx_shelxl_version_number     2018/3
_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. 
;
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
Pd1A Pd 0.81049(2) 0.83218(2) 0.08152(2) 0.01915(8) Uani 1 1 d . . . . .
S1A S 0.88400(9) 0.85898(8) -0.03248(7) 0.0337(3) Uani 1 1 d . . . . .
C2A C 0.8632(3) 0.9681(3) -0.0155(3) 0.0309(11) Uani 1 1 d D . . . .
S3A S 0.80495(8) 0.98332(7) 0.06662(7) 0.0278(3) Uani 1 1 d . . . . .
N4A N 0.8948(4) 1.0319(3) -0.0566(3) 0.0321(14) Uani 0.810(9) 1 d D U P A 1
C5A C 0.9537(4) 1.0162(5) -0.1207(4) 0.046(2) Uani 0.810(9) 1 d D U P A 1
H5AA H 0.986008 0.962911 -0.110395 0.055 Uiso 0.810(9) 1 calc R U P A 1
H5AB H 0.996888 1.065565 -0.121840 0.055 Uiso 0.810(9) 1 calc R U P A 1
C6A C 0.9067(5) 1.0059(6) -0.1978(4) 0.066(2) Uani 0.810(9) 1 d D U P A 1
H6AA H 0.948651 0.995711 -0.237929 0.099 Uiso 0.810(9) 1 calc R U P A 1
H6AB H 0.864730 0.956255 -0.197487 0.099 Uiso 0.810(9) 1 calc R U P A 1
H6AC H 0.875615 1.058949 -0.208937 0.099 Uiso 0.810(9) 1 calc R U P A 1
C7A C 0.8744(6) 1.1235(4) -0.0388(6) 0.043(2) Uani 0.810(9) 1 d D U P A 1
H7AA H 0.867781 1.131162 0.017819 0.052 Uiso 0.810(9) 1 calc R U P A 1
H7AB H 0.923770 1.162090 -0.053188 0.052 Uiso 0.810(9) 1 calc R U P A 1
C8A C 0.7950(6) 1.1492(6) -0.0800(7) 0.070(3) Uani 0.810(9) 1 d D U P A 1
H8AA H 0.784334 1.210048 -0.066390 0.104 Uiso 0.810(9) 1 calc R U P A 1
H8AB H 0.801668 1.142902 -0.136165 0.104 Uiso 0.810(9) 1 calc R U P A 1
H8AC H 0.745675 1.111972 -0.065153 0.104 Uiso 0.810(9) 1 calc R U P A 1
N4' N 0.8616(13) 1.0226(11) -0.0740(10) 0.023(6) Uiso 0.190(9) 1 d D U P A 2
C5' C 0.8882(16) 1.0014(19) -0.1527(9) 0.042(6) Uiso 0.190(9) 1 d D U P A 2
H5'A H 0.866094 0.941674 -0.167628 0.050 Uiso 0.190(9) 1 calc R U P A 2
H5'B H 0.860431 1.041739 -0.189197 0.050 Uiso 0.190(9) 1 calc R U P A 2
C6' C 0.9824(16) 1.007(2) -0.1613(19) 0.058(7) Uiso 0.190(9) 1 d D U P A 2
H6'A H 0.994988 0.991728 -0.215191 0.087 Uiso 0.190(9) 1 calc R U P A 2
H6'B H 1.004806 1.066043 -0.148039 0.087 Uiso 0.190(9) 1 calc R U P A 2
H6'C H 1.010478 0.965828 -0.126438 0.087 Uiso 0.190(9) 1 calc R U P A 2
C7' C 0.854(2) 1.1177(11) -0.058(2) 0.033(9) Uiso 0.190(9) 1 d D U P A 2
H7'A H 0.872815 1.131713 -0.002736 0.039 Uiso 0.190(9) 1 calc R U P A 2
H7'B H 0.892828 1.151040 -0.091252 0.039 Uiso 0.190(9) 1 calc R U P A 2
C8' C 0.7637(17) 1.1427(19) -0.072(3) 0.028(7) Uiso 0.190(9) 1 d D U P A 2
H8'A H 0.759654 1.205302 -0.060859 0.042 Uiso 0.190(9) 1 calc R U P A 2
H8'B H 0.745499 1.129498 -0.126362 0.042 Uiso 0.190(9) 1 calc R U P A 2
H8'C H 0.725521 1.110205 -0.038000 0.042 Uiso 0.190(9) 1 calc R U P A 2
P11A P 0.73963(7) 0.82411(7) 0.19498(6) 0.0203(2) Uani 1 1 d . . . . .
C12A C 0.7760(3) 0.7386(3) 0.2581(3) 0.0268(10) Uani 1 1 d . . . . .
H12A H 0.838962 0.748809 0.271928 0.032 Uiso 1 1 calc R U . . .
H12B H 0.744260 0.741566 0.306802 0.032 Uiso 1 1 calc R U . . .
C13A C 0.7612(3) 0.6475(3) 0.2203(3) 0.0290(11) Uani 1 1 d . . . . .
H13A H 0.763264 0.603747 0.261323 0.035 Uiso 1 1 calc R U . . .
H13B H 0.702347 0.642970 0.194172 0.035 Uiso 1 1 calc R U . . .
C14A C 0.8287(3) 0.6270(3) 0.1613(3) 0.0246(10) Uani 1 1 d . . . . .
H14A H 0.824787 0.563635 0.148816 0.030 Uiso 1 1 calc R U . . .
H14B H 0.887485 0.640981 0.185416 0.030 Uiso 1 1 calc R U . . .
P15A P 0.81741(7) 0.68517(7) 0.07060(7) 0.0214(2) Uani 1 1 d . . . . .
C16A C 0.7534(3) 0.9242(3) 0.2538(2) 0.0224(10) Uani 1 1 d . . . . .
C17A C 0.8308(4) 0.9435(3) 0.2964(4) 0.0519(16) Uani 1 1 d . . . . .
H17A H 0.876961 0.904187 0.295554 0.062 Uiso 1 1 calc R U . . .
C18A C 0.8407(4) 1.0211(4) 0.3406(4) 0.067(2) Uani 1 1 d . . . . .
H18A H 0.893765 1.034544 0.369813 0.080 Uiso 1 1 calc R U . . .
C19A C 0.7743(4) 1.0778(3) 0.3419(3) 0.0443(14) Uani 1 1 d . . . . .
H19A H 0.781055 1.130094 0.372660 0.053 Uiso 1 1 calc R U . . .
C20A C 0.6986(3) 1.0595(3) 0.2993(3) 0.0443(14) Uani 1 1 d . . . . .
H20A H 0.653155 1.099681 0.299697 0.053 Uiso 1 1 calc R U . . .
C21A C 0.6876(3) 0.9825(3) 0.2552(3) 0.0336(12) Uani 1 1 d . . . . .
H21A H 0.634444 0.970016 0.225880 0.040 Uiso 1 1 calc R U . . .
C22A C 0.6222(3) 0.8030(3) 0.1815(3) 0.0228(10) Uani 1 1 d . . . . .
C23A C 0.5736(3) 0.7739(3) 0.2424(3) 0.0359(12) Uani 1 1 d . . . . .
H23A H 0.600791 0.765785 0.292214 0.043 Uiso 1 1 calc R U . . .
C24A C 0.4848(3) 0.7571(3) 0.2294(4) 0.0443(14) Uani 1 1 d . . . . .
H24A H 0.451080 0.736812 0.270541 0.053 Uiso 1 1 calc R U . . .
C25A C 0.4450(3) 0.7691(3) 0.1581(4) 0.0470(15) Uani 1 1 d . . . . .
H25A H 0.384018 0.757237 0.150236 0.056 Uiso 1 1 calc R U . . .
C26A C 0.4931(3) 0.7986(3) 0.0973(3) 0.0450(14) Uani 1 1 d . . . . .
H26A H 0.465657 0.806551 0.047631 0.054 Uiso 1 1 calc R U . . .
C27A C 0.5819(3) 0.8162(3) 0.1101(3) 0.0294(11) Uani 1 1 d . . . . .
H27A H 0.615194 0.837603 0.069090 0.035 Uiso 1 1 calc R U . . .
C28A C 0.7191(3) 0.6417(3) 0.0179(3) 0.0272(10) Uani 1 1 d . . . . .
C29A C 0.6880(3) 0.5567(3) 0.0255(3) 0.0403(13) Uani 1 1 d . . . . .
H29A H 0.718585 0.518547 0.058462 0.048 Uiso 1 1 calc R U . . .
C30A C 0.6122(4) 0.5277(3) -0.0153(4) 0.0511(16) Uani 1 1 d . . . . .
H30A H 0.590394 0.469658 -0.009489 0.061 Uiso 1 1 calc R U . . .
C31A C 0.5678(3) 0.5820(4) -0.0643(3) 0.0442(14) Uani 1 1 d . . . . .
H31A H 0.516462 0.561026 -0.092756 0.053 Uiso 1 1 calc R U . . .
C32A C 0.5979(3) 0.6663(3) -0.0718(3) 0.0365(12) Uani 1 1 d . . . . .
H32A H 0.566725 0.704322 -0.104522 0.044 Uiso 1 1 calc R U . . .
C33A C 0.6744(3) 0.6959(3) -0.0312(3) 0.0276(11) Uani 1 1 d . . . . .
H33A H 0.696082 0.753857 -0.037371 0.033 Uiso 1 1 calc R U . . .
C34A C 0.9103(3) 0.6491(3) 0.0180(3) 0.0231(10) Uani 1 1 d . . . . .
C35A C 0.9004(3) 0.6023(3) -0.0516(3) 0.0330(11) Uani 1 1 d . . . . .
H35A H 0.843800 0.588614 -0.074241 0.040 Uiso 1 1 calc R U . . .
C36A C 0.9741(4) 0.5751(3) -0.0886(3) 0.0417(13) Uani 1 1 d . . . . .
H36A H 0.967666 0.543388 -0.136819 0.050 Uiso 1 1 calc R U . . .
C37A C 1.0556(4) 0.5941(3) -0.0555(4) 0.0476(15) Uani 1 1 d . . . . .
H37A H 1.105708 0.575371 -0.080645 0.057 Uiso 1 1 calc R U . . .
C38A C 1.0652(3) 0.6404(3) 0.0142(3) 0.0426(14) Uani 1 1 d . . . . .
H38A H 1.121967 0.653157 0.036931 0.051 Uiso 1 1 calc R U . . .
C39A C 0.9937(3) 0.6684(3) 0.0512(3) 0.0312(11) Uani 1 1 d . . . . .
H39A H 1.000878 0.700724 0.099122 0.037 Uiso 1 1 calc R U . . .
Pd1B Pd 0.68632(2) 0.65912(2) 0.57852(2) 0.01809(8) Uani 1 1 d . . . . .
S1B S 0.60371(8) 0.63698(8) 0.46115(7) 0.0328(3) Uani 1 1 d . . . . .
C2B C 0.6232(3) 0.5272(3) 0.4707(3) 0.0289(11) Uani 1 1 d . . . . .
S3B S 0.68677(8) 0.50856(7) 0.55344(7) 0.0264(3) Uani 1 1 d . . . . .
N4B N 0.5915(3) 0.4665(2) 0.4221(2) 0.0358(10) Uani 1 1 d . . . . .
C5B C 0.5297(3) 0.4858(3) 0.3550(3) 0.0439(14) Uani 1 1 d . . . . .
H5BA H 0.489135 0.434916 0.343551 0.053 Uiso 1 1 calc R U . . .
H5BB H 0.494665 0.536112 0.369110 0.053 Uiso 1 1 calc R U . . .
C6B C 0.5785(4) 0.5055(4) 0.2852(4) 0.0648(18) Uani 1 1 d . . . . .
H6BA H 0.537392 0.518423 0.242245 0.097 Uiso 1 1 calc R U . . .
H6BB H 0.612039 0.455155 0.270634 0.097 Uiso 1 1 calc R U . . .
H6BC H 0.618341 0.556063 0.296568 0.097 Uiso 1 1 calc R U . . .
C7B C 0.6139(4) 0.3735(3) 0.4332(3) 0.0471(15) Uani 1 1 d . . . . .
H7BA H 0.613403 0.361200 0.489321 0.056 Uiso 1 1 calc R U . . .
H7BB H 0.568467 0.335068 0.405879 0.056 Uiso 1 1 calc R U . . .
C8B C 0.7009(4) 0.3520(4) 0.4040(3) 0.0614(18) Uani 1 1 d . . . . .
H8BA H 0.700535 0.359745 0.347730 0.092 Uiso 1 1 calc R U . . .
H8BB H 0.712997 0.291485 0.415370 0.092 Uiso 1 1 calc R U . . .
H8BC H 0.746170 0.390829 0.429792 0.092 Uiso 1 1 calc R U . . .
P11B P 0.76260(7) 0.66152(7) 0.69496(7) 0.0196(2) Uani 1 1 d . . . . .
C12B C 0.7197(3) 0.7371(3) 0.7648(2) 0.0236(10) Uani 1 1 d . . . . .
H12C H 0.656878 0.722647 0.769827 0.028 Uiso 1 1 calc R U . . .
H12D H 0.749651 0.729613 0.816177 0.028 Uiso 1 1 calc R U . . .
C13B C 0.7307(3) 0.8329(3) 0.7428(2) 0.0256(10) Uani 1 1 d . . . . .
H13C H 0.721001 0.870369 0.789048 0.031 Uiso 1 1 calc R U . . .
H13D H 0.791576 0.844311 0.728046 0.031 Uiso 1 1 calc R U . . .
C14B C 0.6691(3) 0.8588(3) 0.6761(2) 0.0239(10) Uani 1 1 d . . . . .
H14C H 0.675617 0.922569 0.670643 0.029 Uiso 1 1 calc R U . . .
H14D H 0.608440 0.845650 0.690712 0.029 Uiso 1 1 calc R U . . .
P15B P 0.68389(7) 0.80675(7) 0.58190(7) 0.0187(2) Uani 1 1 d . . . . .
C16B C 0.7583(3) 0.5568(3) 0.7413(2) 0.0221(10) Uani 1 1 d . . . . .
C17B C 0.6821(3) 0.5269(3) 0.7720(3) 0.0390(13) Uani 1 1 d . . . . .
H17B H 0.632396 0.561818 0.770302 0.047 Uiso 1 1 calc R U . . .
C18B C 0.6776(4) 0.4463(3) 0.8055(3) 0.0507(15) Uani 1 1 d . . . . .
H18B H 0.624969 0.425703 0.826730 0.061 Uiso 1 1 calc R U . . .
C19B C 0.7501(4) 0.3959(3) 0.8077(3) 0.0447(14) Uani 1 1 d . . . . .
H19B H 0.747399 0.341021 0.831629 0.054 Uiso 1 1 calc R U . . .
C20B C 0.8258(4) 0.4240(3) 0.7760(3) 0.0465(14) Uani 1 1 d . . . . .
H20B H 0.875151 0.388647 0.776847 0.056 Uiso 1 1 calc R U . . .
C21B C 0.8293(3) 0.5046(3) 0.7428(3) 0.0370(12) Uani 1 1 d . . . . .
H21B H 0.881597 0.524491 0.720562 0.044 Uiso 1 1 calc R U . . .
C22B C 0.8777(3) 0.6924(3) 0.6922(3) 0.0222(10) Uani 1 1 d . . . . .
C23B C 0.9247(3) 0.7222(3) 0.7584(3) 0.0378(13) Uani 1 1 d . . . . .
H23B H 0.896757 0.727008 0.806244 0.045 Uiso 1 1 calc R U . . .
C24B C 1.0136(3) 0.7456(3) 0.7555(4) 0.0467(15) Uani 1 1 d . . . . .
H24B H 1.045753 0.766337 0.801168 0.056 Uiso 1 1 calc R U . . .
C25B C 1.0532(3) 0.7386(3) 0.6878(4) 0.0455(15) Uani 1 1 d . . . . .
H25B H 1.113245 0.755227 0.685833 0.055 Uiso 1 1 calc R U . . .
C26B C 1.0081(3) 0.7076(3) 0.6213(3) 0.0432(14) Uani 1 1 d . . . . .
H26B H 1.037001 0.702047 0.573925 0.052 Uiso 1 1 calc R U . . .
C27B C 0.9199(3) 0.6845(3) 0.6237(3) 0.0303(11) Uani 1 1 d . . . . .
H27B H 0.888555 0.663142 0.577846 0.036 Uiso 1 1 calc R U . . .
C28B C 0.7870(3) 0.8478(3) 0.5472(3) 0.0227(10) Uani 1 1 d . . . . .
C29B C 0.8363(3) 0.9124(3) 0.5871(3) 0.0311(11) Uani 1 1 d . . . . .
H29B H 0.812688 0.942760 0.629531 0.037 Uiso 1 1 calc R U . . .
C30B C 0.9208(3) 0.9335(3) 0.5657(4) 0.0457(14) Uani 1 1 d . . . . .
H30B H 0.955369 0.977429 0.593848 0.055 Uiso 1 1 calc R U . . .
C31B C 0.9535(4) 0.8899(4) 0.5031(4) 0.0512(16) Uani 1 1 d . . . . .
H31B H 1.011173 0.903508 0.488479 0.061 Uiso 1 1 calc R U . . .
C32B C 0.9036(4) 0.8269(3) 0.4616(3) 0.0455(15) Uani 1 1 d . . . . .
H32B H 0.926170 0.798052 0.417792 0.055 Uiso 1 1 calc R U . . .
C33B C 0.8209(3) 0.8059(3) 0.4840(3) 0.0327(12) Uani 1 1 d . . . . .
H33B H 0.786500 0.761990 0.455614 0.039 Uiso 1 1 calc R U . . .
C34B C 0.5969(3) 0.8497(3) 0.5213(3) 0.0238(10) Uani 1 1 d . . . . .
C35B C 0.6123(3) 0.8956(3) 0.4542(3) 0.0354(12) Uani 1 1 d . . . . .
H35B H 0.670092 0.906021 0.438403 0.042 Uiso 1 1 calc R U . . .
C36B C 0.5423(4) 0.9256(3) 0.4112(3) 0.0451(14) Uani 1 1 d . . . . .
H36B H 0.552453 0.957396 0.365773 0.054 Uiso 1 1 calc R U . . .
C37B C 0.4583(4) 0.9105(3) 0.4326(3) 0.0475(15) Uani 1 1 d . . . . .
H37B H 0.410921 0.931921 0.402330 0.057 Uiso 1 1 calc R U . . .
C38B C 0.4428(3) 0.8641(3) 0.4981(3) 0.0425(14) Uani 1 1 d . . . . .
H38B H 0.384656 0.853062 0.512906 0.051 Uiso 1 1 calc R U . . .
C39B C 0.5117(3) 0.8338(3) 0.5423(3) 0.0349(12) Uani 1 1 d . . . . .
H39B H 0.500856 0.801708 0.587450 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 1.01047(8) 0.76342(8) 0.25887(8) 0.0378(3) Uani 1 1 d . . . . .
Cl2 Cl 0.48067(7) 0.74098(8) 0.74774(7) 0.0325(3) Uani 1 1 d . . . . .
C40 C 0.9502(3) 0.5817(3) 0.3619(3) 0.0376(12) Uani 1 1 d . . . . .
H40A H 0.953897 0.637420 0.333456 0.045 Uiso 1 1 calc R U . . .
Cl41 Cl 0.93802(8) 0.49452(8) 0.29379(8) 0.0406(3) Uani 1 1 d . . . . .
Cl42 Cl 1.04522(10) 0.57379(12) 0.42112(9) 0.0663(5) Uani 1 1 d . . . . .
Cl43 Cl 0.85715(9) 0.58221(10) 0.41931(8) 0.0526(4) Uani 1 1 d . . . . .
C50 C 1.2065(3) 0.7919(3) 0.3611(3) 0.0386(12) Uani 1 1 d . . . . .
H50A H 1.148905 0.773063 0.335289 0.046 Uiso 1 1 calc R U . . .
Cl51 Cl 1.26234(11) 0.70019(10) 0.38787(10) 0.0653(5) Uani 1 1 d . . . . .
Cl52 Cl 1.18902(11) 0.85674(12) 0.44408(10) 0.0741(5) Uani 1 1 d . . . . .
Cl53 Cl 1.26660(10) 0.85258(12) 0.29658(10) 0.0734(5) Uani 1 1 d . . . . .
C60 C 0.5384(3) 0.9241(3) 0.8566(3) 0.0302(11) Uani 1 1 d . . . . .
H60A H 0.534310 0.866241 0.828461 0.036 Uiso 1 1 calc R U . . .
Cl61 Cl 0.44359(9) 0.93718(10) 0.90808(8) 0.0505(4) Uani 1 1 d . . . . .
Cl62 Cl 0.63096(8) 0.92804(9) 0.92231(7) 0.0440(3) Uani 1 1 d . . . . .
Cl63 Cl 0.55064(8) 1.00650(8) 0.78867(7) 0.0388(3) Uani 1 1 d . . . . .
C70A C 0.3004(3) 0.7130(3) 0.8516(3) 0.0344(12) Uani 1 1 d . . . . .
H70 H 0.351842 0.726049 0.819782 0.041 Uiso 1 1 calc R U . . .
Cl71 Cl 0.23738(9) 0.80418(9) 0.85599(10) 0.0545(4) Uani 1 1 d . . . . .
Cl72 Cl 0.23869(9) 0.62328(9) 0.80812(8) 0.0495(4) Uani 1 1 d . . . . .
Cl73 Cl 0.33748(11) 0.68642(11) 0.94601(10) 0.0687(5) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
P15A Pd1A P11A 92.10(4) . . ?
P15A Pd1A S1A 94.85(4) . . ?
P11A Pd1A S1A 173.01(4) . . ?
P15A Pd1A S3A 168.94(4) . . ?
P11A Pd1A S3A 97.89(4) . . ?
S1A Pd1A S3A 75.25(4) . . ?
C2A S1A Pd1A 86.30(16) . . ?
N4A C2A S3A 124.1(4) . . ?
N4' C2A S3A 122.9(7) . . ?
N4A C2A S1A 123.8(4) . . ?
N4' C2A S1A 120.1(8) . . ?
S3A C2A S1A 111.8(3) . . ?
C2A S3A Pd1A 86.60(15) . . ?
C2A N4A C5A 122.1(5) . . ?
C2A N4A C7A 120.9(5) . . ?
C5A N4A C7A 117.0(6) . . ?
N4A C5A C6A 112.9(6) . . ?
C8A C7A N4A 112.5(7) . . ?
C2A N4' C5' 124.8(15) . . ?
C2A N4' C7' 119.6(16) . . ?
C5' N4' C7' 114(2) . . ?
C6' C5' N4' 114.3(17) . . ?
C8' C7' N4' 110.3(17) . . ?
C12A P11A C16A 105.3(2) . . ?
C12A P11A C22A 104.3(2) . . ?
C16A P11A C22A 105.8(2) . . ?
C12A P11A Pd1A 114.32(15) . . ?
C16A P11A Pd1A 112.28(14) . . ?
C22A P11A Pd1A 114.00(15) . . ?
C13A C12A P11A 112.6(3) . . ?
C14A C13A C12A 112.6(4) . . ?
C13A C14A P15A 114.8(3) . . ?
C28A P15A C34A 107.4(2) . . ?
C28A P15A C14A 107.6(2) . . ?
C34A P15A C14A 102.4(2) . . ?
C28A P15A Pd1A 108.64(15) . . ?
C34A P15A Pd1A 113.65(14) . . ?
C14A P15A Pd1A 116.61(15) . . ?
C21A C16A C17A 119.3(4) . . ?
C21A C16A P11A 120.3(3) . . ?
C17A C16A P11A 120.5(4) . . ?
C16A C17A C18A 119.8(5) . . ?
C19A C18A C17A 120.2(5) . . ?
C20A C19A C18A 120.2(5) . . ?
C19A C20A C21A 120.3(5) . . ?
C16A C21A C20A 120.3(4) . . ?
C27A C22A C23A 120.1(4) . . ?
C27A C22A P11A 119.2(3) . . ?
C23A C22A P11A 120.7(4) . . ?
C24A C23A C22A 118.9(5) . . ?
C25A C24A C23A 121.0(5) . . ?
C24A C25A C26A 120.4(5) . . ?
C27A C26A C25A 119.0(5) . . ?
C22A C27A C26A 120.7(5) . . ?
C33A C28A C29A 119.4(4) . . ?
C33A C28A P15A 118.4(3) . . ?
C29A C28A P15A 122.2(4) . . ?
C30A C29A C28A 119.6(5) . . ?
C31A C30A C29A 120.8(5) . . ?
C32A C31A C30A 120.0(5) . . ?
C31A C32A C33A 119.5(5) . . ?
C28A C33A C32A 120.7(5) . . ?
C35A C34A C39A 119.9(4) . . ?
C35A C34A P15A 122.3(4) . . ?
C39A C34A P15A 117.8(3) . . ?
C34A C35A C36A 119.7(5) . . ?
C37A C36A C35A 120.1(5) . . ?
C36A C37A C38A 120.1(5) . . ?
C39A C38A C37A 120.8(5) . . ?
C38A C39A C34A 119.5(5) . . ?
P15B Pd1B P11B 90.85(4) . . ?
P15B Pd1B S3B 170.85(4) . . ?
P11B Pd1B S3B 97.36(4) . . ?
P15B Pd1B S1B 96.47(4) . . ?
P11B Pd1B S1B 172.39(4) . . ?
S3B Pd1B S1B 75.50(4) . . ?
C2B S1B Pd1B 86.10(16) . . ?
N4B C2B S3B 124.5(4) . . ?
N4B C2B S1B 123.5(4) . . ?
S3B C2B S1B 112.0(2) . . ?
C2B S3B Pd1B 86.42(15) . . ?
C2B N4B C7B 120.1(4) . . ?
C2B N4B C5B 122.1(4) . . ?
C7B N4B C5B 117.8(4) . . ?
C6B C5B N4B 110.5(5) . . ?
C8B C7B N4B 113.4(4) . . ?
C12B P11B C22B 105.0(2) . . ?
C12B P11B C16B 105.0(2) . . ?
C22B P11B C16B 105.6(2) . . ?
C12B P11B Pd1B 112.25(15) . . ?
C22B P11B Pd1B 115.54(15) . . ?
C16B P11B Pd1B 112.64(14) . . ?
C13B C12B P11B 113.6(3) . . ?
C14B C13B C12B 114.1(3) . . ?
C13B C14B P15B 116.4(3) . . ?
C34B P15B C28B 107.9(2) . . ?
C34B P15B C14B 102.8(2) . . ?
C28B P15B C14B 107.9(2) . . ?
C34B P15B Pd1B 114.03(14) . . ?
C28B P15B Pd1B 107.39(14) . . ?
C14B P15B Pd1B 116.43(14) . . ?
C17B C16B C21B 119.1(4) . . ?
C17B C16B P11B 119.8(4) . . ?
C21B C16B P11B 120.9(3) . . ?
C16B C17B C18B 120.2(5) . . ?
C19B C18B C17B 119.6(5) . . ?
C20B C19B C18B 120.8(5) . . ?
C19B C20B C21B 118.9(5) . . ?
C16B C21B C20B 121.3(5) . . ?
C27B C22B C23B 118.8(4) . . ?
C27B C22B P11B 120.1(3) . . ?
C23B C22B P11B 121.1(3) . . ?
C22B C23B C24B 120.5(5) . . ?
C25B C24B C23B 119.7(5) . . ?
C24B C25B C26B 121.0(5) . . ?
C25B C26B C27B 119.6(5) . . ?
C22B C27B C26B 120.5(5) . . ?
C29B C28B C33B 119.4(4) . . ?
C29B C28B P15B 121.7(4) . . ?
C33B C28B P15B 118.5(3) . . ?
C28B C29B C30B 120.4(5) . . ?
C31B C30B C29B 119.1(5) . . ?
C32B C31B C30B 120.9(5) . . ?
C33B C32B C31B 119.4(5) . . ?
C32B C33B C28B 120.9(5) . . ?
C39B C34B C35B 119.4(4) . . ?
C39B C34B P15B 117.8(4) . . ?
C35B C34B P15B 122.8(3) . . ?
C36B C35B C34B 119.1(5) . . ?
C37B C36B C35B 121.3(5) . . ?
C36B C37B C38B 119.8(5) . . ?
C37B C38B C39B 120.0(5) . . ?
C38B C39B C34B 120.4(5) . . ?
Cl42 C40 Cl41 111.1(3) . . ?
Cl42 C40 Cl43 110.3(3) . . ?
Cl41 C40 Cl43 108.9(3) . . ?
Cl51 C50 Cl53 110.2(3) . . ?
Cl51 C50 Cl52 109.7(3) . . ?
Cl53 C50 Cl52 109.3(3) . . ?
Cl61 C60 Cl63 110.9(2) . . ?
Cl61 C60 Cl62 109.8(2) . . ?
Cl63 C60 Cl62 109.1(2) . . ?
Cl71 C70A Cl73 109.9(3) . . ?
Cl71 C70A Cl72 110.4(3) . . ?
Cl73 C70A Cl72 109.3(3) . . ?
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
Pd1A P15A 2.2701(11) . ?
Pd1A P11A 2.2846(11) . ?
Pd1A S1A 2.3487(12) . ?
Pd1A S3A 2.3498(11) . ?
S1A C2A 1.739(5) . ?
C2A N4A 1.316(6) . ?
C2A N4' 1.329(16) . ?
C2A S3A 1.724(5) . ?
N4A C5A 1.479(8) . ?
N4A C7A 1.481(7) . ?
C5A C6A 1.483(9) . ?
C7A C8A 1.455(9) . ?
N4' C5' 1.464(16) . ?
N4' C7' 1.491(16) . ?
C5' C6' 1.459(18) . ?
C7' C8' 1.466(18) . ?
P11A C12A 1.818(4) . ?
P11A C16A 1.818(4) . ?
P11A C22A 1.823(4) . ?
C12A C13A 1.533(6) . ?
C13A C14A 1.521(6) . ?
C14A P15A 1.827(4) . ?
P15A C28A 1.819(5) . ?
P15A C34A 1.820(4) . ?
C16A C21A 1.378(6) . ?
C16A C17A 1.385(6) . ?
C17A C18A 1.395(7) . ?
C18A C19A 1.367(8) . ?
C19A C20A 1.361(7) . ?
C20A C21A 1.389(6) . ?
C22A C27A 1.375(6) . ?
C22A C23A 1.391(6) . ?
C23A C24A 1.384(6) . ?
C24A C25A 1.366(8) . ?
C25A C26A 1.386(8) . ?
C26A C27A 1.385(6) . ?
C28A C33A 1.383(6) . ?
C28A C29A 1.387(6) . ?
C29A C30A 1.383(7) . ?
C30A C31A 1.381(7) . ?
C31A C32A 1.371(7) . ?
C32A C33A 1.393(6) . ?
C34A C35A 1.380(6) . ?
C34A C39A 1.396(6) . ?
C35A C36A 1.396(6) . ?
C36A C37A 1.369(7) . ?
C37A C38A 1.377(8) . ?
C38A C39A 1.373(6) . ?
Pd1B P15B 2.2710(11) . ?
Pd1B P11B 2.2741(11) . ?
Pd1B S3B 2.3431(11) . ?
Pd1B S1B 2.3456(12) . ?
S1B C2B 1.737(5) . ?
C2B N4B 1.301(5) . ?
C2B S3B 1.726(5) . ?
N4B C7B 1.500(6) . ?
N4B C5B 1.505(7) . ?
C5B C6B 1.478(7) . ?
C7B C8B 1.494(7) . ?
P11B C12B 1.812(4) . ?
P11B C22B 1.815(4) . ?
P11B C16B 1.818(4) . ?
C12B C13B 1.537(6) . ?
C13B C14B 1.525(6) . ?
C14B P15B 1.817(4) . ?
P15B C34B 1.813(4) . ?
P15B C28B 1.816(4) . ?
C16B C17B 1.375(6) . ?
C16B C21B 1.377(6) . ?
C17B C18B 1.383(7) . ?
C18B C19B 1.380(7) . ?
C19B C20B 1.367(7) . ?
C20B C21B 1.380(6) . ?
C22B C27B 1.377(6) . ?
C22B C23B 1.378(6) . ?
C23B C24B 1.401(6) . ?
C24B C25B 1.343(8) . ?
C25B C26B 1.374(8) . ?
C26B C27B 1.389(6) . ?
C28B C29B 1.373(6) . ?
C28B C33B 1.381(6) . ?
C29B C30B 1.394(6) . ?
C30B C31B 1.378(8) . ?
C31B C32B 1.374(8) . ?
C32B C33B 1.374(6) . ?
C34B C39B 1.388(6) . ?
C34B C35B 1.396(6) . ?
C35B C36B 1.379(7) . ?
C36B C37B 1.371(7) . ?
C37B C38B 1.378(7) . ?
C38B C39B 1.379(7) . ?
C40 Cl42 1.752(5) . ?
C40 Cl41 1.755(5) . ?
C40 Cl43 1.774(5) . ?
C50 Cl51 1.740(5) . ?
C50 Cl53 1.745(5) . ?
C50 Cl52 1.757(5) . ?
C60 Cl61 1.754(5) . ?
C60 Cl63 1.760(5) . ?
C60 Cl62 1.773(5) . ?
C70A Cl71 1.735(5) . ?
C70A Cl73 1.763(5) . ?
C70A Cl72 1.771(5) . ?
