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#$Date: 2025-08-04 18:06:37 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/92/7719221.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_7719221
loop_
_publ_author_name
'Belviso, Sandra'
'Larotonda, Giuseppe'
'Santoro, Ernesto'
'Santarsiere, Alessandro'
'Tuzi, Angela'
_publ_section_title
;
 Synthesis, electronic properties, structural studies, and catalytic
 activity of peripherally metalated
 β-η¹-Pd(II)-thioalkyl porphyrazine.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11563
_journal_page_last               11572
_journal_paper_doi               10.1039/d5dt01394a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C66 H67 Br0.02 Cl0.98 N8 P2 Pd S7, C H2 Cl2'
_chemical_formula_sum            'C67 H69 Br0.02 Cl2.98 N8 P2 Pd S7'
_chemical_formula_weight         1485.85
_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-2019/2
_audit_update_record
;
2025-05-30 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.771(8)
_cell_angle_beta                 107.797(13)
_cell_angle_gamma                98.259(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0130(19)
_cell_length_b                   14.2340(12)
_cell_length_c                   20.382(4)
_cell_measurement_reflns_used    233
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.282
_cell_measurement_theta_min      3.795
_cell_volume                     3394.4(10)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SIR97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0644
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41490
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.899
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS(Bruker 2002)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         15457
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+1.9565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10813
_reflns_number_total             15457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01394a2.cif
_cod_data_source_block           shelx
_cod_database_code               7719221
_shelx_shelxl_version_number     2019/2
_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   0.872
_shelx_estimated_absorpt_t_max   0.946
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
C1 C 0.3589(2) 0.1083(2) 0.71572(16) 0.0193(6) Uani 1 1 d . . . . .
C2 C 0.4682(2) 0.1316(2) 0.76046(15) 0.0160(6) Uani 1 1 d . . . . .
C3 C 0.5291(2) 0.1846(2) 0.72639(16) 0.0176(6) Uani 1 1 d . . . . .
C4 C 0.6921(2) 0.2619(2) 0.71643(16) 0.0186(6) Uani 1 1 d . . . . .
C5 C 0.8142(2) 0.2955(2) 0.74579(17) 0.0228(7) Uani 1 1 d . . . . .
C6 C 0.8415(2) 0.3338(2) 0.69674(18) 0.0253(7) Uani 1 1 d . . . . .
C7 C 0.7367(2) 0.3236(2) 0.63883(17) 0.0229(7) Uani 1 1 d . . . . .
C8 C 0.6417(2) 0.3583(2) 0.53382(16) 0.0195(6) Uani 1 1 d . . . . .
C9 C 0.6346(2) 0.4023(2) 0.47608(16) 0.0202(6) Uani 1 1 d . . . . .
C10 C 0.5240(2) 0.3966(2) 0.44078(16) 0.0198(6) Uani 1 1 d . . . . .
C11 C 0.4609(2) 0.3464(2) 0.47542(16) 0.0191(6) Uani 1 1 d . . . . .
C12 C 0.2990(2) 0.2824(2) 0.49211(16) 0.0211(6) Uani 1 1 d . . . . .
C13 C 0.1792(2) 0.2657(2) 0.47089(17) 0.0243(7) Uani 1 1 d . . . . .
C14 C 0.1498(2) 0.2138(2) 0.51294(17) 0.0258(7) Uani 1 1 d . . . . .
C15 C 0.2550(2) 0.2000(2) 0.55991(16) 0.0205(6) Uani 1 1 d . . . . .
C16 C 0.3505(2) 0.1500(2) 0.65646(16) 0.0174(6) Uani 1 1 d . . . . .
C17A C 0.2794(4) -0.0117(7) 0.7888(4) 0.0317(16) Uani 0.80(2) 1 d . . P A 7
H17A H 0.286468 -0.079768 0.768130 0.038 Uiso 0.80(2) 1 calc R U P A 7
H17B H 0.353455 0.027660 0.823300 0.038 Uiso 0.80(2) 1 calc R U P A 7
C18A C 0.1987(4) -0.0168(8) 0.8291(4) 0.043(2) Uani 0.80(2) 1 d . . P A 7
H18A H 0.195028 0.050772 0.852244 0.064 Uiso 0.80(2) 1 calc R U P A 7
H18B H 0.224366 -0.049907 0.866000 0.064 Uiso 0.80(2) 1 calc R U P A 7
H18C H 0.124889 -0.054418 0.794993 0.064 Uiso 0.80(2) 1 calc R U P A 7
C17B C 0.2800(15) 0.028(2) 0.8071(12) 0.018(5) Uiso 0.20(2) 1 d . . P A 8
H17C H 0.355544 0.015124 0.819376 0.021 Uiso 0.20(2) 1 calc R U P A 8
H17D H 0.282160 0.088581 0.843547 0.021 Uiso 0.20(2) 1 calc R U P A 8
C18B C 0.199(2) -0.061(3) 0.807(2) 0.051(8) Uiso 0.20(2) 1 d . . P A 8
H18D H 0.138768 -0.037114 0.821369 0.077 Uiso 0.20(2) 1 calc R U P A 8
H18E H 0.237377 -0.092405 0.842047 0.077 Uiso 0.20(2) 1 calc R U P A 8
H18F H 0.166938 -0.108642 0.759038 0.077 Uiso 0.20(2) 1 calc R U P A 8
C21 C 0.9711(3) 0.4970(3) 0.6823(2) 0.0394(9) Uani 1 1 d . . . . .
H21A H 0.914912 0.488271 0.634488 0.047 Uiso 1 1 calc R U . . .
H21B H 0.951203 0.541000 0.719717 0.047 Uiso 1 1 calc R U . . .
C22 C 1.0847(3) 0.5424(3) 0.6848(3) 0.0535(12) Uani 1 1 d . . . . .
H22A H 1.140064 0.548202 0.731592 0.080 Uiso 1 1 calc R U . . .
H22B H 1.085987 0.608628 0.678418 0.080 Uiso 1 1 calc R U . . .
H22C H 1.102049 0.500004 0.646049 0.080 Uiso 1 1 calc R U . . .
C23 C 0.8376(3) 0.3798(3) 0.46294(19) 0.0334(8) Uani 1 1 d . . . . .
H23A H 0.907200 0.411998 0.458921 0.040 Uiso 1 1 calc R U . . .
H23B H 0.856927 0.367210 0.510459 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7885(3) 0.2824(3) 0.4046(2) 0.0422(10) Uani 1 1 d . . . . .
H24A H 0.720323 0.249286 0.408794 0.063 Uiso 1 1 calc R U . . .
H24B H 0.841800 0.240037 0.409620 0.063 Uiso 1 1 calc R U . . .
H24C H 0.771171 0.293936 0.357361 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3292(3) 0.3912(3) 0.32703(19) 0.0361(9) Uani 1 1 d . . . . .
H25A H 0.318005 0.318105 0.316009 0.043 Uiso 1 1 calc R U . . .
H25B H 0.286573 0.413997 0.358008 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2900(3) 0.4193(3) 0.2575(2) 0.0476(11) Uani 1 1 d . . . . .
H26A H 0.302620 0.491854 0.268981 0.071 Uiso 1 1 calc R U . . .
H26B H 0.210629 0.389099 0.231920 0.071 Uiso 1 1 calc R U . . .
H26C H 0.331561 0.395107 0.226784 0.071 Uiso 1 1 calc R U . . .
C29 C 0.0119(3) 0.1155(3) 0.5733(2) 0.0388(9) Uani 1 1 d . . . . .
H29A H 0.046660 0.058033 0.567364 0.047 Uiso 1 1 calc R U . . .
H29B H 0.052808 0.162547 0.622205 0.047 Uiso 1 1 calc R U . . .
C30 C -0.1108(3) 0.0807(4) 0.5627(2) 0.0539(12) Uani 1 1 d . . . . .
H30A H -0.142662 0.138659 0.571855 0.081 Uiso 1 1 calc R U . . .
H30B H -0.117012 0.043246 0.596511 0.081 Uiso 1 1 calc R U . . .
H30C H -0.151052 0.037887 0.513092 0.081 Uiso 1 1 calc R U . . .
C31 C 0.4228(2) 0.2608(2) 0.96249(17) 0.0233(7) Uani 1 1 d . . . . .
C32 C 0.3928(3) 0.1728(2) 0.97763(17) 0.0253(7) Uani 1 1 d . . . . .
H32 H 0.421873 0.117421 0.962282 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3205(3) 0.1655(3) 1.0151(2) 0.0349(8) Uani 1 1 d . . . . .
H33 H 0.299833 0.105251 1.025270 0.042 Uiso 1 1 calc R U . . .
C34 C 0.2789(3) 0.2461(3) 1.0373(2) 0.0450(10) Uani 1 1 d . . . . .
H34 H 0.228715 0.240545 1.062418 0.054 Uiso 1 1 calc R U . . .
C35 C 0.3083(3) 0.3339(3) 1.0241(2) 0.0489(11) Uani 1 1 d . . . . .
H35 H 0.279990 0.389221 1.040639 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3800(3) 0.3416(3) 0.9860(2) 0.0364(9) Uani 1 1 d . . . . .
H36 H 0.399967 0.402122 0.976086 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4450(2) 0.3347(2) 0.84784(17) 0.0213(6) Uani 1 1 d . . . . .
C38 C 0.3312(3) 0.3056(2) 0.81273(18) 0.0280(7) Uani 1 1 d . . . . .
H38 H 0.288592 0.258460 0.825988 0.034 Uiso 1 1 calc R U . . .
C39 C 0.2779(3) 0.3439(3) 0.75853(19) 0.0336(8) Uani 1 1 d . . . . .
H39 H 0.199656 0.322499 0.734890 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3381(3) 0.4129(3) 0.7390(2) 0.0378(9) Uani 1 1 d . . . . .
H40 H 0.302284 0.438842 0.701500 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4504(3) 0.4434(3) 0.7745(2) 0.0469(11) Uani 1 1 d . . . . .
H41 H 0.492512 0.491893 0.761933 0.056 Uiso 1 1 calc R U . . .
C42 C 0.5040(3) 0.4050(3) 0.8283(2) 0.0374(9) Uani 1 1 d . . . . .
H42 H 0.582165 0.427181 0.851969 0.045 Uiso 1 1 calc R U . . .
C43 C 0.6420(2) 0.3562(2) 0.96954(17) 0.0217(7) Uani 1 1 d . . . . .
C44 C 0.7271(2) 0.3689(2) 0.94151(18) 0.0254(7) Uani 1 1 d . . . . .
H44 H 0.716329 0.331128 0.893747 0.030 Uiso 1 1 calc R U . . .
C45 C 0.8272(3) 0.4370(3) 0.9837(2) 0.0374(9) Uani 1 1 d . . . . .
H45 H 0.883634 0.447631 0.963955 0.045 Uiso 1 1 calc R U . . .
C46 C 0.8449(3) 0.4887(3) 1.0535(2) 0.0423(10) Uani 1 1 d . . . . .
H46 H 0.913712 0.534804 1.082066 0.051 Uiso 1 1 calc R U . . .
C47 C 0.7627(3) 0.4739(3) 1.0827(2) 0.0399(9) Uani 1 1 d . . . . .
H47 H 0.776220 0.508516 1.131589 0.048 Uiso 1 1 calc R U . . .
C48 C 0.6610(3) 0.4087(2) 1.04056(18) 0.0300(8) Uani 1 1 d . . . . .
H48 H 0.604195 0.400059 1.060321 0.036 Uiso 1 1 calc R U . . .
C49 C 0.5049(2) -0.1373(2) 0.80208(16) 0.0193(6) Uani 1 1 d . . . . .
C50 C 0.4801(3) -0.2288(2) 0.74986(17) 0.0253(7) Uani 1 1 d . . . . .
H50 H 0.506813 -0.233915 0.710987 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4166(3) -0.3125(2) 0.75430(18) 0.0290(8) Uani 1 1 d . . . . .
H51 H 0.400288 -0.374703 0.718652 0.035 Uiso 1 1 calc R U . . .
C52 C 0.3770(3) -0.3055(2) 0.81056(18) 0.0291(8) Uani 1 1 d . . . . .
H52 H 0.333219 -0.362819 0.813412 0.035 Uiso 1 1 calc R U . . .
C53 C 0.4010(2) -0.2151(2) 0.86266(17) 0.0254(7) Uani 1 1 d . . . . .
H53 H 0.373893 -0.210521 0.901343 0.030 Uiso 1 1 calc R U . . .
C54 C 0.4644(2) -0.1314(2) 0.85863(17) 0.0228(7) Uani 1 1 d . . . . .
H54 H 0.480471 -0.069539 0.894556 0.027 Uiso 1 1 calc R U . . .
C55 C 0.7319(2) -0.0289(2) 0.83962(16) 0.0209(6) Uani 1 1 d . . . . .
C56 C 0.7647(3) -0.1172(3) 0.8365(2) 0.0328(8) Uani 1 1 d . . . . .
H56 H 0.710605 -0.178428 0.813544 0.039 Uiso 1 1 calc R U . . .
C57 C 0.8754(3) -0.1177(3) 0.8664(2) 0.0435(10) Uani 1 1 d . . . . .
H57 H 0.897265 -0.178910 0.863818 0.052 Uiso 1 1 calc R U . . .
C58 C 0.9535(3) -0.0289(3) 0.8998(2) 0.0414(10) Uani 1 1 d . . . . .
H58 H 1.029556 -0.029206 0.920219 0.050 Uiso 1 1 calc R U . . .
C59 C 0.9232(3) 0.0594(3) 0.9040(2) 0.0394(9) Uani 1 1 d . . . . .
H59 H 0.977913 0.120293 0.927303 0.047 Uiso 1 1 calc R U . . .
C60 C 0.8120(3) 0.0603(3) 0.87404(19) 0.0316(8) Uani 1 1 d . . . . .
H60 H 0.790712 0.121834 0.877085 0.038 Uiso 1 1 calc R U . . .
C61 C 0.5674(2) -0.0479(2) 0.70333(16) 0.0200(6) Uani 1 1 d . . . . .
C62 C 0.6562(3) -0.0336(3) 0.67933(19) 0.0314(8) Uani 1 1 d . . . . .
H62 H 0.730070 -0.013471 0.713118 0.038 Uiso 1 1 calc R U . . .
C63 C 0.6376(3) -0.0485(3) 0.6064(2) 0.0398(9) Uani 1 1 d . . . . .
H63 H 0.698695 -0.038538 0.590572 0.048 Uiso 1 1 calc R U . . .
C64 C 0.5315(3) -0.0773(3) 0.55710(19) 0.0351(8) Uani 1 1 d . . . . .
H64 H 0.519307 -0.088162 0.507209 0.042 Uiso 1 1 calc R U . . .
C65 C 0.4427(3) -0.0907(3) 0.57979(18) 0.0322(8) Uani 1 1 d . . . . .
H65 H 0.369125 -0.110109 0.545592 0.039 Uiso 1 1 calc R U . . .
C66 C 0.4602(3) -0.0760(2) 0.65227(17) 0.0253(7) Uani 1 1 d . . . . .
H66 H 0.398315 -0.085166 0.667481 0.030 Uiso 1 1 calc R U . . .
C67 C 0.9066(3) 0.2564(3) 1.0625(2) 0.0488(11) Uani 1 1 d . . . . .
H67A H 0.841823 0.278875 1.036363 0.059 Uiso 1 1 calc R U . . .
H67B H 0.894226 0.184195 1.039260 0.059 Uiso 1 1 calc R U . . .
N1 N 0.45624(19) 0.1935(2) 0.66495(14) 0.0192(6) Uani 1 1 d . . . . .
H1N H 0.473(3) 0.221(3) 0.6405(19) 0.023 Uiso 1 1 d . U . . .
N2 N 0.63848(19) 0.21817(18) 0.75204(13) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.64768(19) 0.28123(19) 0.65329(14) 0.0205(5) Uani 1 1 d . . . . .
N4 N 0.7349(2) 0.3573(2) 0.58301(14) 0.0230(6) Uani 1 1 d . . . . .
N5 N 0.5358(2) 0.3225(2) 0.52830(14) 0.0202(6) Uani 1 1 d . . . . .
H5N H 0.524(3) 0.300(3) 0.5525(19) 0.024 Uiso 1 1 d . U . . .
N6 N 0.3526(2) 0.32960(19) 0.45817(14) 0.0214(6) Uani 1 1 d . . . . .
N7 N 0.34290(19) 0.24371(19) 0.54614(13) 0.0201(5) Uani 1 1 d . . . . .
N8 N 0.25689(19) 0.15183(19) 0.60893(13) 0.0207(6) Uani 1 1 d . . . . .
S1 S 0.23513(6) 0.04380(7) 0.71733(5) 0.0297(2) Uani 1 1 d . . . . .
S2A S 0.8928(2) 0.2906(3) 0.8310(2) 0.0250(5) Uani 0.875(7) 1 d D U P B 5
C19A C 1.0170(3) 0.2569(3) 0.8212(2) 0.0330(11) Uani 0.875(7) 1 d D U P B 5
H19A H 1.058737 0.310580 0.809573 0.040 Uiso 0.875(7) 1 calc R U P B 5
H19B H 1.064555 0.251667 0.867852 0.040 Uiso 0.875(7) 1 calc R U P B 5
C20A C 0.9941(4) 0.1605(4) 0.7635(3) 0.0527(15) Uani 0.875(7) 1 d D U P B 5
H20A H 0.950106 0.107456 0.773573 0.079 Uiso 0.875(7) 1 calc R U P B 5
H20B H 1.064441 0.144128 0.762937 0.079 Uiso 0.875(7) 1 calc R U P B 5
H20C H 0.952649 0.167042 0.716460 0.079 Uiso 0.875(7) 1 calc R U P B 5
S2B S 0.892(2) 0.2678(19) 0.8200(17) 0.034(4) Uani 0.125(7) 1 d D U P B 6
C19B C 0.984(2) 0.200(3) 0.7915(13) 0.032(5) Uani 0.125(7) 1 d D U P B 6
H19C H 0.947167 0.127921 0.771720 0.039 Uiso 0.125(7) 1 calc R U P B 6
H19D H 1.000171 0.221306 0.752217 0.039 Uiso 0.125(7) 1 calc R U P B 6
C20B C 1.092(2) 0.213(3) 0.8511(18) 0.063(9) Uani 0.125(7) 1 d D U P B 6
H20D H 1.083286 0.235229 0.897877 0.094 Uiso 0.125(7) 1 calc R U P B 6
H20E H 1.149669 0.262686 0.848006 0.094 Uiso 0.125(7) 1 calc R U P B 6
H20F H 1.114637 0.149382 0.846230 0.094 Uiso 0.125(7) 1 calc R U P B 6
S3 S 0.97421(7) 0.37870(8) 0.69827(6) 0.0438(3) Uani 1 1 d . . . . .
S4 S 0.74510(7) 0.46493(6) 0.45935(5) 0.02779(19) Uani 1 1 d . . . . .
S5 S 0.47580(7) 0.45097(6) 0.37308(4) 0.02564(18) Uani 1 1 d . . . . .
S6A S 0.0921(3) 0.30901(19) 0.40647(15) 0.0268(5) Uani 0.863(6) 1 d D . P C 3
C27A C 0.0203(3) 0.1923(3) 0.3366(2) 0.0360(11) Uani 0.863(6) 1 d D U P C 3
H27A H -0.021509 0.148805 0.355760 0.043 Uiso 0.863(6) 1 calc R U P C 3
H27B H -0.033769 0.205180 0.295531 0.043 Uiso 0.863(6) 1 calc R U P C 3
C28A C 0.0986(5) 0.1398(5) 0.3103(3) 0.066(2) Uani 0.863(6) 1 d D U P C 3
H28A H 0.141142 0.183061 0.292140 0.100 Uiso 0.863(6) 1 calc R U P C 3
H28B H 0.056225 0.078400 0.271427 0.100 Uiso 0.863(6) 1 calc R U P C 3
H28C H 0.149580 0.123446 0.350258 0.100 Uiso 0.863(6) 1 calc R U P C 3
S6B S 0.0930(19) 0.2817(16) 0.3870(12) 0.062(6) Uani 0.137(6) 1 d D . P C 4
C27B C 0.099(2) 0.1917(17) 0.3099(13) 0.0360(13) Uani 0.137(6) 1 d D U P C 4
H27C H 0.047942 0.199847 0.265314 0.043 Uiso 0.137(6) 1 calc R U P C 4
H27D H 0.174859 0.205316 0.308948 0.043 Uiso 0.137(6) 1 calc R U P C 4
C28B C 0.067(4) 0.0866(17) 0.310(2) 0.066(3) Uani 0.137(6) 1 d D U P C 4
H28D H 0.112323 0.079331 0.355992 0.099 Uiso 0.137(6) 1 calc R U P C 4
H28E H 0.080850 0.042053 0.270265 0.099 Uiso 0.137(6) 1 calc R U P C 4
H28F H -0.011373 0.069295 0.303655 0.099 Uiso 0.137(6) 1 calc R U P C 4
S7 S 0.01390(7) 0.17504(10) 0.50605(6) 0.0529(3) Uani 1 1 d . . . . .
P1 P 0.51186(6) 0.26888(6) 0.90966(4) 0.01790(16) Uani 1 1 d . . . . .
P2 P 0.58756(6) -0.02521(6) 0.79863(4) 0.01722(16) Uani 1 1 d . . . . .
Pd1 Pd 0.54762(2) 0.11850(2) 0.85652(2) 0.01491(6) Uani 1 1 d . . . . .
Br1 Br 0.670(3) 0.101(4) 0.982(2) 0.0241(15) Uani 0.017(3) 1 d . U P D 1
Cl3 Cl 0.64487(13) 0.10546(12) 0.97235(8) 0.0238(3) Uani 0.983(3) 1 d . U P D 2
Cl1 Cl 1.02689(9) 0.31976(10) 1.05512(8) 0.0688(4) Uani 1 1 d . . . . .
Cl2 Cl 0.91579(11) 0.27632(11) 1.15155(7) 0.0718(4) 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'
N N 0.0061 0.0033 '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'
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'
Br Br -0.2901 2.4595 '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'
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
C2 C1 C16 109.1(2) . . ?
C2 C1 S1 134.0(2) . . ?
C16 C1 S1 116.9(2) . . ?
C1 C2 C3 105.3(3) . . ?
C1 C2 Pd1 135.0(2) . . ?
C3 C2 Pd1 119.45(19) . . ?
N2 C3 N1 126.6(3) . . ?
N2 C3 C2 124.2(3) . . ?
N1 C3 C2 109.2(2) . . ?
N2 C4 N3 127.7(3) . . ?
N2 C4 C5 120.4(3) . . ?
N3 C4 C5 111.9(2) . . ?
C6 C5 C4 105.5(3) . . ?
C6 C5 S2B 132.8(11) . . ?
C4 C5 S2B 121.1(11) . . ?
C6 C5 S2A 132.6(3) . . ?
C4 C5 S2A 121.7(3) . . ?
C5 C6 C7 106.4(3) . . ?
C5 C6 S3 127.3(2) . . ?
C7 C6 S3 126.2(2) . . ?
N4 C7 N3 127.7(3) . . ?
N4 C7 C6 121.2(3) . . ?
N3 C7 C6 111.0(3) . . ?
N4 C8 N5 128.0(3) . . ?
N4 C8 C9 125.2(3) . . ?
N5 C8 C9 106.8(3) . . ?
C10 C9 C8 107.6(3) . . ?
C10 C9 S4 125.0(2) . . ?
C8 C9 S4 127.0(2) . . ?
C9 C10 C11 107.3(3) . . ?
C9 C10 S5 124.2(2) . . ?
C11 C10 S5 128.3(2) . . ?
N6 C11 N5 128.1(3) . . ?
N6 C11 C10 125.3(3) . . ?
N5 C11 C10 106.6(2) . . ?
N6 C12 N7 127.8(3) . . ?
N6 C12 C13 120.3(3) . . ?
N7 C12 C13 111.9(3) . . ?
C14 C13 C12 106.3(3) . . ?
C14 C13 S6A 127.5(3) . . ?
C12 C13 S6A 126.2(3) . . ?
C14 C13 S6B 129.2(8) . . ?
C12 C13 S6B 122.2(8) . . ?
C13 C14 C15 105.5(3) . . ?
C13 C14 S7 123.0(2) . . ?
C15 C14 S7 131.4(2) . . ?
N8 C15 N7 127.6(3) . . ?
N8 C15 C14 121.7(3) . . ?
N7 C15 C14 110.7(3) . . ?
N8 C16 N1 128.3(3) . . ?
N8 C16 C1 124.8(3) . . ?
N1 C16 C1 106.6(2) . . ?
C18A C17A S1 112.3(5) . . ?
C18A C17A H17A 109.2 . . ?
S1 C17A H17A 109.2 . . ?
C18A C17A H17B 109.2 . . ?
S1 C17A H17B 109.2 . . ?
H17A C17A H17B 107.9 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C18B C17B S1 108.7(19) . . ?
C18B C17B H17C 110.0 . . ?
S1 C17B H17C 110.0 . . ?
C18B C17B H17D 110.0 . . ?
S1 C17B H17D 110.0 . . ?
H17C C17B H17D 108.3 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C22 C21 S3 108.0(3) . . ?
C22 C21 H21A 110.1 . . ?
S3 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
S3 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 S4 113.4(2) . . ?
C24 C23 H23A 108.9 . . ?
S4 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
S4 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 S5 107.7(3) . . ?
C26 C25 H25A 110.2 . . ?
S5 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
S5 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C29 S7 106.0(3) . . ?
C30 C29 H29A 110.5 . . ?
S7 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
S7 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119.1(3) . . ?
C32 C31 P1 120.5(2) . . ?
C36 C31 P1 120.4(3) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 117.7(3) . . ?
C42 C37 P1 122.9(2) . . ?
C38 C37 P1 119.0(2) . . ?
C37 C38 C39 121.4(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 118.7(3) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 121.3(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C41 120.7(3) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C48 C43 C44 119.3(3) . . ?
C48 C43 P1 123.7(2) . . ?
C44 C43 P1 117.1(2) . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C50 C49 C54 118.8(3) . . ?
C50 C49 P2 122.1(2) . . ?
C54 C49 P2 119.0(2) . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 120.5(3) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C56 C55 C60 118.9(3) . . ?
C56 C55 P2 122.1(2) . . ?
C60 C55 P2 119.0(3) . . ?
C55 C56 C57 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 119.6(4) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C57 120.8(3) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C60 119.8(4) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C55 120.1(3) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
C66 C61 C62 118.1(3) . . ?
C66 C61 P2 119.8(2) . . ?
C62 C61 P2 122.0(2) . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.0(3) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.1(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.9(3) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
Cl2 C67 Cl1 112.2(2) . . ?
Cl2 C67 H67A 109.2 . . ?
Cl1 C67 H67A 109.2 . . ?
Cl2 C67 H67B 109.2 . . ?
Cl1 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C16 N1 C3 109.7(2) . . ?
C16 N1 H1N 126(3) . . ?
C3 N1 H1N 125(3) . . ?
C3 N2 C4 122.1(3) . . ?
C4 N3 C7 105.2(2) . . ?
C8 N4 C7 122.7(3) . . ?
C8 N5 C11 111.5(3) . . ?
C8 N5 H5N 122(3) . . ?
C11 N5 H5N 126(3) . . ?
C11 N6 C12 122.5(3) . . ?
C12 N7 C15 105.6(2) . . ?
C16 N8 C15 121.7(3) . . ?
C1 S1 C17A 104.22(18) . . ?
C1 S1 C17B 101.8(6) . . ?
C5 S2A C19A 105.1(3) . . ?
C20A C19A S2A 113.3(3) . . ?
C20A C19A H19A 108.9 . . ?
S2A C19A H19A 108.9 . . ?
C20A C19A H19B 108.9 . . ?
S2A C19A H19B 108.9 . . ?
H19A C19A H19B 107.7 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C5 S2B C19B 105.9(18) . . ?
C20B C19B S2B 113.5(14) . . ?
C20B C19B H19C 108.9 . . ?
S2B C19B H19C 108.9 . . ?
C20B C19B H19D 108.9 . . ?
S2B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C6 S3 C21 104.65(16) . . ?
C9 S4 C23 102.70(16) . . ?
C10 S5 C25 106.16(15) . . ?
C13 S6A C27A 99.8(2) . . ?
C28A C27A S6A 112.1(3) . . ?
C28A C27A H27A 109.2 . . ?
S6A C27A H27A 109.2 . . ?
C28A C27A H27B 109.2 . . ?
S6A C27A H27B 109.2 . . ?
H27A C27A H27B 107.9 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27B S6B C13 110.8(14) . . ?
C28B C27B S6B 113.4(14) . . ?
C28B C27B H27C 108.9 . . ?
S6B C27B H27C 108.9 . . ?
C28B C27B H27D 108.9 . . ?
S6B C27B H27D 108.9 . . ?
H27C C27B H27D 107.7 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C14 S7 C29 108.88(16) . . ?
C31 P1 C43 107.02(15) . . ?
C31 P1 C37 103.04(14) . . ?
C43 P1 C37 104.66(14) . . ?
C31 P1 Pd1 115.46(11) . . ?
C43 P1 Pd1 109.60(10) . . ?
C37 P1 Pd1 116.14(10) . . ?
C61 P2 C49 104.22(14) . . ?
C61 P2 C55 103.82(14) . . ?
C49 P2 C55 105.82(14) . . ?
C61 P2 Pd1 117.39(10) . . ?
C49 P2 Pd1 112.43(10) . . ?
C55 P2 Pd1 112.11(10) . . ?
C2 Pd1 P2 88.61(9) . . ?
C2 Pd1 P1 88.73(9) . . ?
P2 Pd1 P1 175.95(3) . . ?
C2 Pd1 Cl3 179.03(9) . . ?
P2 Pd1 Cl3 91.91(4) . . ?
P1 Pd1 Cl3 90.71(4) . . ?
C2 Pd1 Br1 174.9(10) . . ?
P2 Pd1 Br1 88.6(10) . . ?
P1 Pd1 Br1 93.9(10) . . ?
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
C1 C2 1.376(4) . ?
C1 C16 1.451(4) . ?
C1 S1 1.749(3) . ?
C2 C3 1.446(4) . ?
C2 Pd1 1.982(3) . ?
C3 N2 1.326(3) . ?
C3 N1 1.367(4) . ?
C4 N2 1.342(4) . ?
C4 N3 1.351(4) . ?
C4 C5 1.475(4) . ?
C5 C6 1.357(4) . ?
C5 S2B 1.71(3) . ?
C5 S2A 1.750(5) . ?
C6 C7 1.467(4) . ?
C6 S3 1.742(3) . ?
C7 N4 1.332(4) . ?
C7 N3 1.373(4) . ?
C8 N4 1.321(4) . ?
C8 N5 1.360(4) . ?
C8 C9 1.444(4) . ?
C9 C10 1.380(4) . ?
C9 S4 1.747(3) . ?
C10 C11 1.452(4) . ?
C10 S5 1.736(3) . ?
C11 N6 1.314(4) . ?
C11 N5 1.362(4) . ?
C12 N6 1.340(4) . ?
C12 N7 1.356(4) . ?
C12 C13 1.452(4) . ?
C13 C14 1.359(4) . ?
C13 S6A 1.751(5) . ?
C13 S6B 1.82(2) . ?
C14 C15 1.481(4) . ?
C14 S7 1.727(3) . ?
C15 N8 1.336(4) . ?
C15 N7 1.360(4) . ?
C16 N8 1.312(4) . ?
C16 N1 1.366(4) . ?
C17A C18A 1.521(10) . ?
C17A S1 1.801(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C17B C18B 1.52(4) . ?
C17B S1 1.82(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C21 C22 1.507(5) . ?
C21 S3 1.793(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.497(5) . ?
C23 S4 1.825(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.522(5) . ?
C25 S5 1.817(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 C30 1.533(5) . ?
C29 S7 1.781(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.391(4) . ?
C31 C36 1.396(5) . ?
C31 P1 1.817(3) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.381(5) . ?
C37 C38 1.383(4) . ?
C37 P1 1.829(3) . ?
C38 C39 1.388(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.389(4) . ?
C43 C44 1.401(4) . ?
C43 P1 1.820(3) . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.394(4) . ?
C49 C54 1.397(4) . ?
C49 P2 1.820(3) . ?
C50 C51 1.387(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.377(5) . ?
C55 C60 1.392(4) . ?
C55 P2 1.822(3) . ?
C56 C57 1.384(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.376(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.362(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.391(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.394(4) . ?
C61 C62 1.394(4) . ?
C61 P2 1.820(3) . ?
C62 C63 1.389(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.369(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 Cl2 1.733(5) . ?
C67 Cl1 1.758(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
N1 H1N 0.76(3) . ?
N5 H5N 0.69(4) . ?
S2A C19A 1.805(5) . ?
C19A C20A 1.501(7) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
S2B C19B 1.800(11) . ?
C19B C20B 1.501(12) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
S6A C27A 1.809(4) . ?
C27A C28A 1.499(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
S6B C27B 1.804(11) . ?
C27B C28B 1.493(12) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
P1 Pd1 2.3371(8) . ?
P2 Pd1 2.3190(8) . ?
Pd1 Cl3 2.3789(17) . ?
Pd1 Br1 2.66(4) . ?
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
_geom_hbond_publ_flag
N1 H1N N3 0.76(3) 2.23(3) 2.726(3) 124(3) . yes
N1 H1N N7 0.76(3) 2.26(4) 2.738(4) 121(3) . yes
N5 H5N N3 0.69(4) 2.29(4) 2.765(4) 128(4) . yes
N5 H5N N7 0.69(4) 2.33(3) 2.763(3) 122(4) . yes
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
C16 C1 C2 C3 -2.8(3) . . . . ?
S1 C1 C2 C3 178.6(3) . . . . ?
C16 C1 C2 Pd1 171.2(2) . . . . ?
S1 C1 C2 Pd1 -7.4(5) . . . . ?
C1 C2 C3 N2 -178.4(3) . . . . ?
Pd1 C2 C3 N2 6.5(4) . . . . ?
C1 C2 C3 N1 1.6(3) . . . . ?
Pd1 C2 C3 N1 -173.5(2) . . . . ?
N2 C4 C5 C6 178.7(3) . . . . ?
N3 C4 C5 C6 -1.3(4) . . . . ?
N2 C4 C5 S2B 7.3(9) . . . . ?
N3 C4 C5 S2B -172.8(9) . . . . ?
N2 C4 C5 S2A -6.0(4) . . . . ?
N3 C4 C5 S2A 173.9(3) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
S2B C5 C6 C7 170.2(10) . . . . ?
S2A C5 C6 C7 -174.3(3) . . . . ?
C4 C5 C6 S3 -175.8(3) . . . . ?
S2B C5 C6 S3 -5.8(11) . . . . ?
S2A C5 C6 S3 9.6(6) . . . . ?
C5 C6 C7 N4 177.9(3) . . . . ?
S3 C6 C7 N4 -6.0(5) . . . . ?
C5 C6 C7 N3 0.9(4) . . . . ?
S3 C6 C7 N3 177.0(2) . . . . ?
N4 C8 C9 C10 -174.3(3) . . . . ?
N5 C8 C9 C10 3.7(3) . . . . ?
N4 C8 C9 S4 -1.3(5) . . . . ?
N5 C8 C9 S4 176.8(2) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
S4 C9 C10 C11 -174.7(2) . . . . ?
C8 C9 C10 S5 173.4(2) . . . . ?
S4 C9 C10 S5 0.2(4) . . . . ?
C9 C10 C11 N6 177.9(3) . . . . ?
S5 C10 C11 N6 3.3(5) . . . . ?
C9 C10 C11 N5 -1.3(3) . . . . ?
S5 C10 C11 N5 -175.9(2) . . . . ?
N6 C12 C13 C14 177.9(3) . . . . ?
N7 C12 C13 C14 -0.9(4) . . . . ?
N6 C12 C13 S6A -4.6(5) . . . . ?
N7 C12 C13 S6A 176.7(3) . . . . ?
N6 C12 C13 S6B 13.7(9) . . . . ?
N7 C12 C13 S6B -165.1(8) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
S6A C13 C14 C15 -177.4(3) . . . . ?
S6B C13 C14 C15 162.8(8) . . . . ?
C12 C13 C14 S7 -179.1(2) . . . . ?
S6A C13 C14 S7 3.4(5) . . . . ?
S6B C13 C14 S7 -16.4(9) . . . . ?
C13 C14 C15 N8 179.6(3) . . . . ?
S7 C14 C15 N8 -1.4(5) . . . . ?
C13 C14 C15 N7 0.8(4) . . . . ?
S7 C14 C15 N7 179.8(3) . . . . ?
C2 C1 C16 N8 -171.5(3) . . . . ?
S1 C1 C16 N8 7.4(4) . . . . ?
C2 C1 C16 N1 3.0(3) . . . . ?
S1 C1 C16 N1 -178.1(2) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
P1 C31 C32 C33 -176.9(3) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C33 C34 C35 C36 1.3(7) . . . . ?
C34 C35 C36 C31 -0.8(6) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
P1 C31 C36 C35 177.5(3) . . . . ?
C42 C37 C38 C39 1.4(5) . . . . ?
P1 C37 C38 C39 -171.6(3) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C38 C39 C40 C41 -0.8(6) . . . . ?
C39 C40 C41 C42 1.2(6) . . . . ?
C38 C37 C42 C41 -1.0(6) . . . . ?
P1 C37 C42 C41 171.7(3) . . . . ?
C40 C41 C42 C37 -0.3(7) . . . . ?
C48 C43 C44 C45 -2.9(5) . . . . ?
P1 C43 C44 C45 177.9(3) . . . . ?
C43 C44 C45 C46 2.7(5) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
C45 C46 C47 C48 -1.9(6) . . . . ?
C46 C47 C48 C43 1.6(5) . . . . ?
C44 C43 C48 C47 0.8(5) . . . . ?
P1 C43 C48 C47 179.9(3) . . . . ?
C54 C49 C50 C51 -0.2(5) . . . . ?
P2 C49 C50 C51 -179.9(3) . . . . ?
C49 C50 C51 C52 0.3(5) . . . . ?
C50 C51 C52 C53 -0.3(5) . . . . ?
C51 C52 C53 C54 0.2(5) . . . . ?
C52 C53 C54 C49 -0.1(5) . . . . ?
C50 C49 C54 C53 0.1(5) . . . . ?
P2 C49 C54 C53 179.8(2) . . . . ?
C60 C55 C56 C57 -0.6(5) . . . . ?
P2 C55 C56 C57 178.2(3) . . . . ?
C55 C56 C57 C58 0.2(6) . . . . ?
C56 C57 C58 C59 0.2(6) . . . . ?
C57 C58 C59 C60 -0.1(6) . . . . ?
C58 C59 C60 C55 -0.3(6) . . . . ?
C56 C55 C60 C59 0.6(5) . . . . ?
P2 C55 C60 C59 -178.2(3) . . . . ?
C66 C61 C62 C63 -0.9(5) . . . . ?
P2 C61 C62 C63 -177.8(3) . . . . ?
C61 C62 C63 C64 0.1(6) . . . . ?
C62 C63 C64 C65 0.7(6) . . . . ?
C63 C64 C65 C66 -0.6(5) . . . . ?
C64 C65 C66 C61 -0.2(5) . . . . ?
C62 C61 C66 C65 1.0(5) . . . . ?
P2 C61 C66 C65 178.0(3) . . . . ?
N8 C16 N1 C3 172.2(3) . . . . ?
C1 C16 N1 C3 -2.0(3) . . . . ?
N2 C3 N1 C16 -179.7(3) . . . . ?
C2 C3 N1 C16 0.3(3) . . . . ?
N1 C3 N2 C4 -3.8(5) . . . . ?
C2 C3 N2 C4 176.1(3) . . . . ?
N3 C4 N2 C3 2.0(5) . . . . ?
C5 C4 N2 C3 -178.1(3) . . . . ?
N2 C4 N3 C7 -178.2(3) . . . . ?
C5 C4 N3 C7 1.9(3) . . . . ?
N4 C7 N3 C4 -178.4(3) . . . . ?
C6 C7 N3 C4 -1.7(4) . . . . ?
N5 C8 N4 C7 -3.7(5) . . . . ?
C9 C8 N4 C7 173.9(3) . . . . ?
N3 C7 N4 C8 3.4(5) . . . . ?
C6 C7 N4 C8 -173.0(3) . . . . ?
N4 C8 N5 C11 173.2(3) . . . . ?
C9 C8 N5 C11 -4.8(4) . . . . ?
N6 C11 N5 C8 -175.4(3) . . . . ?
C10 C11 N5 C8 3.9(3) . . . . ?
N5 C11 N6 C12 -1.1(5) . . . . ?
C10 C11 N6 C12 179.8(3) . . . . ?
N7 C12 N6 C11 -1.4(5) . . . . ?
C13 C12 N6 C11 -179.9(3) . . . . ?
N6 C12 N7 C15 -177.3(3) . . . . ?
C13 C12 N7 C15 1.3(3) . . . . ?
N8 C15 N7 C12 180.0(3) . . . . ?
C14 C15 N7 C12 -1.3(3) . . . . ?
N1 C16 N8 C15 0.1(5) . . . . ?
C1 C16 N8 C15 173.4(3) . . . . ?
N7 C15 N8 C16 7.1(5) . . . . ?
C14 C15 N8 C16 -171.5(3) . . . . ?
C2 C1 S1 C17A -9.6(5) . . . . ?
C16 C1 S1 C17A 171.8(4) . . . . ?
C2 C1 S1 C17B 9.4(10) . . . . ?
C16 C1 S1 C17B -169.1(9) . . . . ?
C18A C17A S1 C1 145.9(8) . . . . ?
C18B C17B S1 C1 -157(2) . . . . ?
C6 C5 S2A C19A -43.2(4) . . . . ?
C4 C5 S2A C19A 143.0(3) . . . . ?
C5 S2A C19A C20A -57.5(4) . . . . ?
C6 C5 S2B C19B -47(2) . . . . ?
C4 C5 S2B C19B 121.3(16) . . . . ?
C5 S2B C19B C20B 150(3) . . . . ?
C5 C6 S3 C21 -131.4(3) . . . . ?
C7 C6 S3 C21 53.3(3) . . . . ?
C22 C21 S3 C6 178.5(3) . . . . ?
C10 C9 S4 C23 -138.9(3) . . . . ?
C8 C9 S4 C23 49.2(3) . . . . ?
C24 C23 S4 C9 64.3(3) . . . . ?
C9 C10 S5 C25 163.0(3) . . . . ?
C11 C10 S5 C25 -23.2(3) . . . . ?
C26 C25 S5 C10 -167.5(3) . . . . ?
C14 C13 S6A C27A -72.0(4) . . . . ?
C12 C13 S6A C27A 111.0(3) . . . . ?
C13 S6A C27A C28A -59.3(4) . . . . ?
C14 C13 S6B C27B -95.1(15) . . . . ?
C12 C13 S6B C27B 65.2(16) . . . . ?
C13 S6B C27B C28B 56(3) . . . . ?
C13 C14 S7 C29 -177.1(3) . . . . ?
C15 C14 S7 C29 4.0(4) . . . . ?
C30 C29 S7 C14 -178.5(3) . . . . ?
C32 C31 P1 C43 -113.5(3) . . . . ?
C36 C31 P1 C43 69.0(3) . . . . ?
C32 C31 P1 C37 136.4(3) . . . . ?
C36 C31 P1 C37 -41.1(3) . . . . ?
C32 C31 P1 Pd1 8.8(3) . . . . ?
C36 C31 P1 Pd1 -168.7(2) . . . . ?
C48 C43 P1 C31 -3.6(3) . . . . ?
C44 C43 P1 C31 175.6(2) . . . . ?
C48 C43 P1 C37 105.3(3) . . . . ?
C44 C43 P1 C37 -75.5(3) . . . . ?
C48 C43 P1 Pd1 -129.5(3) . . . . ?
C44 C43 P1 Pd1 49.7(3) . . . . ?
C42 C37 P1 C31 141.7(3) . . . . ?
C38 C37 P1 C31 -45.7(3) . . . . ?
C42 C37 P1 C43 29.9(3) . . . . ?
C38 C37 P1 C43 -157.5(3) . . . . ?
C42 C37 P1 Pd1 -91.1(3) . . . . ?
C38 C37 P1 Pd1 81.5(3) . . . . ?
C66 C61 P2 C49 52.7(3) . . . . ?
C62 C61 P2 C49 -130.4(3) . . . . ?
C66 C61 P2 C55 163.3(3) . . . . ?
C62 C61 P2 C55 -19.8(3) . . . . ?
C66 C61 P2 Pd1 -72.3(3) . . . . ?
C62 C61 P2 Pd1 104.5(3) . . . . ?
C50 C49 P2 C61 25.5(3) . . . . ?
C54 C49 P2 C61 -154.1(2) . . . . ?
C50 C49 P2 C55 -83.6(3) . . . . ?
C54 C49 P2 C55 96.7(3) . . . . ?
C50 C49 P2 Pd1 153.7(2) . . . . ?
C54 C49 P2 Pd1 -26.0(3) . . . . ?
C56 C55 P2 C61 -79.7(3) . . . . ?
C60 C55 P2 C61 99.1(3) . . . . ?
C56 C55 P2 C49 29.8(3) . . . . ?
C60 C55 P2 C49 -151.4(3) . . . . ?
C56 C55 P2 Pd1 152.7(2) . . . . ?
C60 C55 P2 Pd1 -28.5(3) . . . . ?
