#------------------------------------------------------------------------------
#$Date: 2024-10-06 12:04:25 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063402.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_7063402
loop_
_publ_author_name
'Pal, M. K.'
'Wadawale, A. P.'
'Dey, S.'
_publ_section_title
;
 Bimetallic Pd/Cu complexes of pyridylchalcogenolates and their catalytic
 activity in the Sonogashira reaction
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15823
_journal_page_last               15829
_journal_paper_doi               10.1039/D4NJ02694B
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C41 H34 Cl N P2 Pd S, 0.5 O'
_chemical_formula_sum            'C41 H34 Cl N O0.5 P2 Pd S'
_chemical_formula_weight         784.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-04-11 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.93610(10)
_cell_length_b                   16.70070(10)
_cell_length_c                   40.8473(4)
_cell_measurement_reflns_used    17675
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.7390
_cell_measurement_theta_min      4.3410
_cell_volume                     7408.89(11)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.017
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  26.00   0.50    0.54    --  -47.82  19.00  60.00  104
  2  ω     -9.00  25.00   0.50    0.54    --  -47.82  98.00 -28.00   68
  3  ω    -42.00 -16.00   0.50    4.16    --  -86.25  37.00 -60.00   52
  4  ω    -41.00 -14.00   0.50    4.16    --  -86.25  37.00-120.00   54
  5  ω    -42.00 -16.00   0.50    4.16    --  -86.25  37.00 -90.00   52
  6  ω    -42.00 -15.00   0.50    4.16    --  -86.25  37.00 -30.00   54
  7  ω    -80.00 -16.00   0.50    0.54    --  -47.82  98.00 -28.00  128
  8  ω    -42.00 -17.00   0.50    4.16    --  -86.25  37.00 120.00   50
  9  ω    -42.00 -17.00   0.50    4.16    --  -86.25  37.00 150.00   50
 10  ω    -76.00 -50.00   0.50    4.16    --  -86.25  98.00 -28.00   52
 11  ω    -24.00  25.00   0.50    0.54    --   47.82 -19.00-120.00   98
 12  ω     14.00  45.00   0.50    0.54    --   47.82 -98.00-135.00   62
 13  ω     62.00  88.00   0.50    4.16    --  107.74 -98.00-135.00   52
 14  ω     72.00 106.00   0.50    4.16    --  107.74 -77.00-120.00   68
 15  ω     65.00 106.00   0.50    4.16    --  107.74 -77.00 -30.00   82
 16  ω     37.00  62.00   0.50    4.16    --  107.74 -57.00  60.00   50
 17  ω     35.00  61.00   0.50    4.16    --  107.74 -57.00  90.00   52
 18  ω     36.00  62.00   0.50    4.16    --  107.74 -57.00 120.00   52
 19  ω     35.00  60.00   0.50    4.16    --  107.74 -57.00  30.00   50
 20  ω     37.00  66.00   0.50    4.16    --  107.74 -57.00 -60.00   58
 21  ω     37.00 104.00   0.50    4.16    --  107.74 -99.00 -90.00  134
 22  ω     35.00  65.00   0.50    4.16    --  107.74 -77.00-120.00   60
 23  ω    100.00 169.00   0.50    4.16    --  107.74  37.00 -60.00  138
 24  ω    112.00 170.00   0.50    4.16    --  107.74  98.00 -28.00  116
 25  ω     95.00 177.00   0.50    4.16    --  107.74  37.00  30.00  164
 26  ω   -119.00 -82.00   0.50    0.54    --  -47.82-125.00  30.00   74
 27  ω   -157.00-112.00   0.50    4.16    --  -86.25 -98.00-135.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0190961000
_diffrn_orient_matrix_UB_12      -0.0119345000
_diffrn_orient_matrix_UB_13      -0.0376557000
_diffrn_orient_matrix_UB_21      -0.0483002000
_diffrn_orient_matrix_UB_22      0.0864265000
_diffrn_orient_matrix_UB_23      -0.0044147000
_diffrn_orient_matrix_UB_31      0.1320103000
_diffrn_orient_matrix_UB_32      0.0299049000
_diffrn_orient_matrix_UB_33      -0.0022673000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            25202
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.017
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.332
_diffrn_reflns_theta_min         3.268
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7339
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0593P)²+10.5902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6657
_reflns_number_total             7339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02694b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063402--7063405.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C41 H34 Cl1 N1 O0.5 P2 Pd1 S1'
_cod_database_code               7063402
_shelx_shelxl_version_number     2017/1
_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   0.744
_shelx_estimated_absorpt_t_max   0.744
_oxdiff_exptl_absorpt_empirical_full_min 0.744
_oxdiff_exptl_absorpt_empirical_full_max 1.571
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
010cea9c348ec788b4a57cd0b91e95d23100031d107
;
_diffrn_oxdiff_digest_hkl
;
013618f97ba0b45090930e1f479f385b2d2f41
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.24546(2) 0.33657(2) 0.36572(2) 0.04067(7) Uani 1 1 d . . . . .
Cl1 Cl 0.09446(6) 0.27164(5) 0.33037(2) 0.06340(18) Uani 1 1 d . . . . .
S1 S 0.40461(6) 0.39708(4) 0.39859(2) 0.05046(15) Uani 1 1 d . . . . .
P1 P 0.11043(5) 0.34711(3) 0.40644(2) 0.04108(13) Uani 1 1 d . . . . .
P2 P 0.38475(6) 0.33122(4) 0.32699(2) 0.04839(15) Uani 1 1 d . . . . .
N1 N 0.6016(3) 0.2133(2) 0.46866(7) 0.0792(8) Uani 1 1 d . . . . .
C1 C 0.4741(2) 0.32297(16) 0.42452(6) 0.0500(6) Uani 1 1 d . . . . .
C2 C 0.4324(3) 0.2465(2) 0.42818(10) 0.0756(9) Uani 1 1 d . . . . .
H2 H 0.360085 0.229573 0.415861 0.091 Uiso 1 1 calc R U . . .
C3 C 0.4975(4) 0.1941(2) 0.45017(11) 0.0851(10) Uani 1 1 d . . . . .
H3 H 0.466514 0.142695 0.452075 0.102 Uiso 1 1 calc R U . . .
C4 C 0.6425(3) 0.2869(2) 0.46465(8) 0.0728(9) Uani 1 1 d . . . . .
H4 H 0.716288 0.301826 0.476803 0.087 Uiso 1 1 calc R U . . .
C5 C 0.5837(3) 0.3423(2) 0.44386(8) 0.0652(8) Uani 1 1 d . . . . .
H5 H 0.616938 0.393323 0.442587 0.078 Uiso 1 1 calc R U . . .
C6 C 0.0492(2) 0.25184(14) 0.41876(6) 0.0454(5) Uani 1 1 d . . . . .
C7 C -0.0277(4) 0.24718(18) 0.44330(9) 0.0776(10) Uani 1 1 d . . . . .
H7 H -0.046919 0.293504 0.454261 0.093 Uiso 1 1 calc R U . . .
C8 C -0.0765(4) 0.1748(2) 0.45177(11) 0.0916(13) Uani 1 1 d . . . . .
H8 H -0.128486 0.172824 0.468204 0.110 Uiso 1 1 calc R U . . .
C9 C -0.0483(3) 0.10537(17) 0.43593(8) 0.0657(7) Uani 1 1 d . . . . .
H9 H -0.081054 0.056660 0.441673 0.079 Uiso 1 1 calc R U . . .
C10 C 0.0277(2) 0.10859(15) 0.41186(7) 0.0543(6) Uani 1 1 d . . . . .
H10 H 0.046930 0.061999 0.401085 0.065 Uiso 1 1 calc R U . . .
C11 C 0.0766(2) 0.18136(15) 0.40338(7) 0.0496(5) Uani 1 1 d . . . . .
H11 H 0.128855 0.182774 0.387006 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1695(2) 0.39384(14) 0.44539(6) 0.0469(5) Uani 1 1 d . . . . .
C13 C 0.1684(3) 0.47626(17) 0.44918(7) 0.0641(7) Uani 1 1 d . . . . .
H13 H 0.134997 0.508069 0.431679 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2155(4) 0.51200(19) 0.47826(9) 0.0806(10) Uani 1 1 d . . . . .
H14 H 0.211808 0.567333 0.480524 0.097 Uiso 1 1 calc R U . . .
C15 C 0.2676(5) 0.4662(2) 0.50378(9) 0.0916(12) Uani 1 1 d . . . . .
H15 H 0.298799 0.490096 0.523569 0.110 Uiso 1 1 calc R U . . .
C16 C 0.2738(5) 0.3853(2) 0.50023(9) 0.1031(15) Uani 1 1 d . . . . .
H16 H 0.311723 0.354331 0.517422 0.124 Uiso 1 1 calc R U . . .
C17 C 0.2246(4) 0.34897(19) 0.47139(8) 0.0768(10) Uani 1 1 d . . . . .
H17 H 0.228446 0.293576 0.469441 0.092 Uiso 1 1 calc R U . . .
C18 C -0.0239(2) 0.40909(15) 0.39218(6) 0.0485(5) Uani 1 1 d . . . . .
C19 C -0.0500(3) 0.42829(19) 0.35950(8) 0.0674(8) Uani 1 1 d . . . . .
H19 H 0.000381 0.408987 0.344459 0.081 Uiso 1 1 calc R U . . .
C20 C -0.1502(3) 0.4760(2) 0.34843(9) 0.0776(9) Uani 1 1 d . . . . .
H20 H -0.165999 0.488018 0.326107 0.093 Uiso 1 1 calc R U . . .
C21 C -0.2253(3) 0.5051(2) 0.36958(10) 0.0750(9) Uani 1 1 d . . . . .
H21 H -0.294034 0.535482 0.361935 0.090 Uiso 1 1 calc R U . . .
C22 C -0.1983(4) 0.4892(3) 0.40235(11) 0.1001(14) Uani 1 1 d . . . . .
H22 H -0.247553 0.510640 0.417229 0.120 Uiso 1 1 calc R U . . .
C23 C -0.0985(3) 0.4416(3) 0.41389(9) 0.0863(11) Uani 1 1 d . . . . .
H23 H -0.081636 0.431389 0.436352 0.104 Uiso 1 1 calc R U . . .
C24 C 0.4513(2) 0.42627(16) 0.31646(6) 0.0504(5) Uani 1 1 d . . . . .
C25 C 0.4104(3) 0.49845(18) 0.32819(7) 0.0627(7) Uani 1 1 d . . . . .
H25 H 0.349949 0.498526 0.342420 0.075 Uiso 1 1 calc R U . . .
C26 C 0.4593(4) 0.57036(19) 0.31878(8) 0.0731(8) Uani 1 1 d . . . . .
H26 H 0.432473 0.618376 0.326985 0.088 Uiso 1 1 calc R U . . .
C27 C 0.5470(3) 0.5709(2) 0.29745(8) 0.0737(9) Uani 1 1 d . . . . .
H27 H 0.579210 0.619323 0.291123 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5873(3) 0.5005(2) 0.28545(7) 0.0680(8) Uani 1 1 d . . . . .
H28 H 0.647099 0.501250 0.271028 0.082 Uiso 1 1 calc R U . . .
C29 C 0.5400(3) 0.42823(19) 0.29457(7) 0.0585(6) Uani 1 1 d . . . . .
H29 H 0.567457 0.380695 0.286073 0.070 Uiso 1 1 calc R U . . .
C36 C 0.5100(3) 0.26541(16) 0.34242(8) 0.0564(6) Uani 1 1 d . . . . .
C37 C 0.6297(3) 0.29136(19) 0.35055(8) 0.0650(7) Uani 1 1 d . . . . .
H37 H 0.650000 0.344355 0.346740 0.078 Uiso 1 1 calc R U . . .
C38 C 0.7194(3) 0.2393(3) 0.36426(9) 0.0822(10) Uani 1 1 d . . . . .
H38 H 0.799564 0.257612 0.369524 0.099 Uiso 1 1 calc R U . . .
C39 C 0.6923(4) 0.1622(2) 0.37015(13) 0.0957(13) Uani 1 1 d . . . . .
H39 H 0.753567 0.127542 0.379334 0.115 Uiso 1 1 calc R U . . .
C40 C 0.5730(5) 0.1348(3) 0.36246(16) 0.1206(19) Uani 1 1 d . . . . .
H40 H 0.553755 0.081666 0.366312 0.145 Uiso 1 1 calc R U . . .
C41 C 0.4825(4) 0.1869(2) 0.34904(14) 0.0976(14) Uani 1 1 d . . . . .
H41 H 0.401932 0.168733 0.344412 0.117 Uiso 1 1 calc R U . . .
O1 O 0.0499(16) 0.5121(8) 0.2822(4) 0.260(8) Uani 0.5 1 d . . P . .
C35 C 0.3806(17) 0.1985(10) 0.2830(4) 0.107(6) Uani 0.276(15) 1 d G U P A 1
H35 H 0.433781 0.170156 0.298239 0.129 Uiso 0.276(15) 1 calc R U P A 1
C30 C 0.3427(17) 0.2751(10) 0.2905(3) 0.068(4) Uani 0.276(15) 1 d G U P A 1
C31 C 0.2631(18) 0.3174(11) 0.2677(3) 0.093(5) Uani 0.276(15) 1 d G U P A 1
H31 H 0.237772 0.368674 0.272753 0.111 Uiso 0.276(15) 1 calc R U P A 1
C32 C 0.221(2) 0.2831(15) 0.2375(3) 0.117(6) Uani 0.276(15) 1 d G U P A 1
H32 H 0.168218 0.311472 0.222228 0.141 Uiso 0.276(15) 1 calc R U P A 1
C33 C 0.259(2) 0.2065(16) 0.2300(3) 0.121(7) Uani 0.276(15) 1 d G U P A 1
H33 H 0.231443 0.183611 0.209708 0.145 Uiso 0.276(15) 1 calc R U P A 1
C34 C 0.3389(19) 0.1642(13) 0.2527(5) 0.131(7) Uani 0.276(15) 1 d G U P A 1
H34 H 0.364225 0.112952 0.247713 0.158 Uiso 0.276(15) 1 calc R U P A 1
C30A C 0.3174(4) 0.3008(3) 0.28506(9) 0.0535(13) Uani 0.724(15) 1 d G U P A 2
C31A C 0.2220(5) 0.3471(3) 0.26957(10) 0.0770(16) Uani 0.724(15) 1 d G U P A 2
H31A H 0.195623 0.392367 0.280011 0.092 Uiso 0.724(15) 1 calc R U P A 2
C32A C 0.1660(5) 0.3258(4) 0.23848(10) 0.091(2) Uani 0.724(15) 1 d G U P A 2
H32A H 0.102192 0.356767 0.228119 0.109 Uiso 0.724(15) 1 calc R U P A 2
C33A C 0.2055(5) 0.2582(5) 0.22288(10) 0.098(3) Uani 0.724(15) 1 d G U P A 2
H33A H 0.168021 0.243899 0.202079 0.118 Uiso 0.724(15) 1 calc R U P A 2
C34A C 0.3009(5) 0.2119(5) 0.23837(16) 0.120(3) Uani 0.724(15) 1 d G U P A 2
H34A H 0.327282 0.166632 0.227930 0.144 Uiso 0.724(15) 1 calc R U P A 2
C35A C 0.3569(4) 0.2332(4) 0.26946(15) 0.088(2) Uani 0.724(15) 1 d G U P A 2
H35A H 0.420715 0.202231 0.279822 0.106 Uiso 0.724(15) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
S1 Pd1 P2 84.42(2) . . ?
S1 Pd1 Cl1 176.08(3) . . ?
P2 Pd1 Cl1 91.93(2) . . ?
S1 Pd1 P1 92.81(2) . . ?
P2 Pd1 P1 177.08(2) . . ?
Cl1 Pd1 P1 90.86(2) . . ?
C1 S1 Pd1 106.76(9) . . ?
C6 P1 C12 103.73(11) . . ?
C6 P1 C18 105.91(11) . . ?
C12 P1 C18 102.97(12) . . ?
C6 P1 Pd1 114.28(8) . . ?
C12 P1 Pd1 117.46(8) . . ?
C18 P1 Pd1 111.26(9) . . ?
C30 P2 C36 94.7(6) . . ?
C30 P2 C24 109.5(5) . . ?
C36 P2 C24 107.74(12) . . ?
C36 P2 C30A 110.95(18) . . ?
C24 P2 C30A 98.4(2) . . ?
C30 P2 Pd1 117.8(6) . . ?
C36 P2 Pd1 108.43(10) . . ?
C24 P2 Pd1 116.11(9) . . ?
C30A P2 Pd1 114.74(16) . . ?
C4 N1 C3 115.7(3) . . ?
C2 C1 C5 115.5(3) . . ?
C2 C1 S1 126.9(2) . . ?
C5 C1 S1 117.7(2) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
N1 C3 C2 123.7(3) . . ?
N1 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
N1 C4 C5 124.3(3) . . ?
N1 C4 H4 117.8 . . ?
C5 C4 H4 117.8 . . ?
C4 C5 C1 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C1 C5 H5 119.8 . . ?
C11 C6 C7 117.6(2) . . ?
C11 C6 P1 120.81(19) . . ?
C7 C6 P1 121.6(2) . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C6 C11 C10 121.5(2) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C17 C12 C13 117.6(3) . . ?
C17 C12 P1 121.2(2) . . ?
C13 C12 P1 121.1(2) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C23 117.5(3) . . ?
C19 C18 P1 120.6(2) . . ?
C23 C18 P1 121.8(2) . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 118.7(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C23 121.1(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 120.4(3) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C29 118.5(3) . . ?
C25 C24 P2 121.4(2) . . ?
C29 C24 P2 120.0(2) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C41 C36 C37 118.2(3) . . ?
C41 C36 P2 118.2(2) . . ?
C37 C36 P2 123.4(2) . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C36 C41 C40 120.9(4) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C30 C35 C34 120.0 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 P2 111.9(7) . . ?
C35 C30 P2 128.1(7) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C31A C30A C35A 120.0 . . ?
C31A C30A P2 117.6(2) . . ?
C35A C30A P2 122.3(2) . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C30A C35A H35A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S1 2.3034(6) . ?
Pd1 P2 2.3230(7) . ?
Pd1 Cl1 2.3300(6) . ?
Pd1 P1 2.3566(6) . ?
S1 C1 1.745(3) . ?
P1 C6 1.820(2) . ?
P1 C12 1.821(2) . ?
P1 C18 1.835(3) . ?
P2 C30 1.775(8) . ?
P2 C36 1.811(3) . ?
P2 C24 1.819(3) . ?
P2 C30A 1.854(3) . ?
N1 C4 1.325(5) . ?
N1 C3 1.329(5) . ?
C1 C2 1.370(4) . ?
C1 C5 1.393(4) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.365(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C11 1.383(3) . ?
C6 C7 1.385(4) . ?
C7 C8 1.382(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.361(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.379(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.375(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.360(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.370(4) . ?
C18 C23 1.384(4) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.350(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.390(4) . ?
C24 C29 1.395(4) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C36 C41 1.379(5) . ?
C36 C37 1.382(4) . ?
C37 C38 1.379(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.350(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.383(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.381(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C35 C30 1.3900 . ?
C35 C34 1.3900 . ?
C35 H35 0.9300 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9300 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9300 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9300 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9300 . ?
C35A H35A 0.9300 . ?
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
Pd1 S1 C1 C2 -8.6(3) . . . . ?
Pd1 S1 C1 C5 171.6(2) . . . . ?
C5 C1 C2 C3 0.5(5) . . . . ?
S1 C1 C2 C3 -179.4(3) . . . . ?
C4 N1 C3 C2 -0.9(6) . . . . ?
C1 C2 C3 N1 -0.1(7) . . . . ?
C3 N1 C4 C5 1.6(6) . . . . ?
N1 C4 C5 C1 -1.3(6) . . . . ?
C2 C1 C5 C4 0.1(5) . . . . ?
S1 C1 C5 C4 180.0(3) . . . . ?
C12 P1 C6 C11 -132.7(2) . . . . ?
C18 P1 C6 C11 119.2(2) . . . . ?
Pd1 P1 C6 C11 -3.6(2) . . . . ?
C12 P1 C6 C7 48.4(3) . . . . ?
C18 P1 C6 C7 -59.6(3) . . . . ?
Pd1 P1 C6 C7 177.5(3) . . . . ?
C11 C6 C7 C8 -0.8(6) . . . . ?
P1 C6 C7 C8 178.1(4) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C7 C6 C11 C10 0.8(4) . . . . ?
P1 C6 C11 C10 -178.1(2) . . . . ?
C9 C10 C11 C6 -0.4(4) . . . . ?
C6 P1 C12 C17 36.3(3) . . . . ?
C18 P1 C12 C17 146.6(3) . . . . ?
Pd1 P1 C12 C17 -90.8(3) . . . . ?
C6 P1 C12 C13 -148.2(2) . . . . ?
C18 P1 C12 C13 -37.9(3) . . . . ?
Pd1 P1 C12 C13 84.7(2) . . . . ?
C17 C12 C13 C14 -2.8(5) . . . . ?
P1 C12 C13 C14 -178.4(3) . . . . ?
C12 C13 C14 C15 1.8(6) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C14 C15 C16 C17 -2.0(8) . . . . ?
C15 C16 C17 C12 0.9(8) . . . . ?
C13 C12 C17 C16 1.4(6) . . . . ?
P1 C12 C17 C16 177.1(4) . . . . ?
C6 P1 C18 C19 -110.7(3) . . . . ?
C12 P1 C18 C19 140.7(2) . . . . ?
Pd1 P1 C18 C19 14.0(3) . . . . ?
C6 P1 C18 C23 72.7(3) . . . . ?
C12 P1 C18 C23 -35.9(3) . . . . ?
Pd1 P1 C18 C23 -162.6(3) . . . . ?
C23 C18 C19 C20 -2.4(5) . . . . ?
P1 C18 C19 C20 -179.1(3) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C22 2.3(6) . . . . ?
C20 C21 C22 C23 -2.4(7) . . . . ?
C19 C18 C23 C22 2.3(6) . . . . ?
P1 C18 C23 C22 179.0(4) . . . . ?
C21 C22 C23 C18 0.0(7) . . . . ?
C30 P2 C24 C25 129.4(7) . . . . ?
C36 P2 C24 C25 -128.7(2) . . . . ?
C30A P2 C24 C25 116.0(3) . . . . ?
Pd1 P2 C24 C25 -6.9(3) . . . . ?
C30 P2 C24 C29 -46.6(7) . . . . ?
C36 P2 C24 C29 55.3(2) . . . . ?
C30A P2 C24 C29 -60.0(3) . . . . ?
Pd1 P2 C24 C29 177.06(18) . . . . ?
C29 C24 C25 C26 -1.4(4) . . . . ?
P2 C24 C25 C26 -177.5(2) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C24 -0.7(4) . . . . ?
C25 C24 C29 C28 1.3(4) . . . . ?
P2 C24 C29 C28 177.4(2) . . . . ?
C30 P2 C36 C41 -61.6(6) . . . . ?
C24 P2 C36 C41 -173.9(3) . . . . ?
C30A P2 C36 C41 -67.1(4) . . . . ?
Pd1 P2 C36 C41 59.7(3) . . . . ?
C30 P2 C36 C37 124.1(6) . . . . ?
C24 P2 C36 C37 11.9(3) . . . . ?
C30A P2 C36 C37 118.6(3) . . . . ?
Pd1 P2 C36 C37 -114.5(3) . . . . ?
C41 C36 C37 C38 1.4(5) . . . . ?
P2 C36 C37 C38 175.6(3) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C37 C38 C39 C40 -0.2(7) . . . . ?
C38 C39 C40 C41 -0.4(9) . . . . ?
C37 C36 C41 C40 -2.1(7) . . . . ?
P2 C36 C41 C40 -176.6(4) . . . . ?
C39 C40 C41 C36 1.6(9) . . . . ?
C34 C35 C30 C31 0.0 . . . . ?
C34 C35 C30 P2 -179.1(13) . . . . ?
C36 P2 C30 C31 -166.6(7) . . . . ?
C24 P2 C30 C31 -55.9(8) . . . . ?
Pd1 P2 C30 C31 79.7(9) . . . . ?
C36 P2 C30 C35 12.6(10) . . . . ?
C24 P2 C30 C35 123.3(9) . . . . ?
Pd1 P2 C30 C35 -101.1(11) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
P2 C30 C31 C32 179.3(11) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C30 C35 C34 C33 0.0 . . . . ?
C36 P2 C30A C31A -178.4(3) . . . . ?
C24 P2 C30A C31A -65.6(3) . . . . ?
Pd1 P2 C30A C31A 58.3(4) . . . . ?
C36 P2 C30A C35A 3.4(4) . . . . ?
C24 P2 C30A C35A 116.1(3) . . . . ?
Pd1 P2 C30A C35A -120.0(3) . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
P2 C30A C31A C32A -178.3(4) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
P2 C30A C35A C34A 178.2(4) . . . . ?
