# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2347551'
loop_
_audit_author_name
_audit_author_address
'A. P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H34 Cl N P2 Pd S, 0.5 O'
_chemical_formula_sum            'C41 H34 Cl1 N1 O0.5 P2 Pd1 S1'
_chemical_formula_weight         784.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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'

_cell_length_a                   10.93610(10)
_cell_length_b                   16.70070(10)
_cell_length_c                   40.8473(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.7350(10)
_cell_angle_gamma                90
_cell_volume                     7408.89(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    17675
_cell_measurement_theta_min      4.3410
_cell_measurement_theta_max      76.7390

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.285
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_T_min  0.70274
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_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_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            25202
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         3.268
_diffrn_reflns_theta_max         77.332
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.017
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.017
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.017
_diffrn_reflns_point_group_measured_fraction_full 0.986
_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_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_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
010cea9c348ec788b4a57cd0b91e95d23100031d107
;
_diffrn_oxdiff_digest_hkl        
;
013618f97ba0b45090930e1f479f385b2d2f41
;



_reflns_number_total             7339
_reflns_number_gt                6657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+10.5902P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7339
_refine_ls_number_parameters     465
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.164
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.168

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2347552'
loop_
_audit_author_name
_audit_author_address
'A. P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H46 N2 O2 P2 Pd S2'
_chemical_formula_weight         915.33

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1283(2)
_cell_length_b                   19.3886(3)
_cell_length_c                   8.76560(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.4320(10)
_cell_angle_gamma                90
_cell_volume                     2230.49(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10523
_cell_measurement_theta_min      3.3850
_cell_measurement_theta_max      76.5120

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.219
_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_T_min  0.53481
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.556
_oxdiff_exptl_absorpt_empirical_full_max 2.421
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            16240
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.368
_diffrn_reflns_theta_max         77.205
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1552368000
_diffrn_orient_matrix_UB_12      0.0337444000
_diffrn_orient_matrix_UB_13      0.0209308000
_diffrn_orient_matrix_UB_21      0.0369300000
_diffrn_orient_matrix_UB_22      -0.0019511000
_diffrn_orient_matrix_UB_23      0.1153081000
_diffrn_orient_matrix_UB_31      0.0738323000
_diffrn_orient_matrix_UB_32      0.0719019000
_diffrn_orient_matrix_UB_33      -0.0066672000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  26.00   0.50    0.08    --  -47.82  33.00-103.00  122
  2  ω    -38.00 -13.00   0.50    0.32    --  -86.25  33.00-103.00   50
  3  ω    -42.00 -17.00   0.50    0.32    --  -86.25  37.00-120.00   50
  4  ω    -39.00 -14.00   0.50    0.32    --  -86.25  37.00-180.00   50
  5  ω    -41.00 -16.00   0.50    0.32    --  -86.25  37.00-150.00   50
  6  ω    -65.00 -14.00   0.50    0.32    --  -86.25  57.00 -30.00  102
  7  ω    -23.00  26.00   0.50    0.08    --  -47.82  19.00  30.00   98
  8  ω    -52.00 -16.00   0.50    0.32    --  -86.25  57.00  60.00   72
  9  ω    -65.00 -40.00   0.50    0.32    --  -86.25  57.00  30.00   50
 10  ω   -100.00 -43.00   0.50    0.08    --  -47.82 -33.00  97.00  114
 11  ω     78.00 103.00   0.50    0.08    --   47.82  33.00-103.00   50
 12  ω     94.00 172.00   0.50    0.32    --  107.74  33.00-103.00  156
 13  ω    106.00 135.00   0.50    0.32    --  107.74 125.00  90.00   58
 14  ω    139.00 168.00   0.50    0.32    --  107.74 125.00  90.00   58
 15  ω     40.00  65.00   0.50    0.32    --  107.74 -57.00-150.00   50
 16  ω     36.00  61.00   0.50    0.32    --  107.74 -57.00-180.00   50
 17  ω     43.00 105.00   0.50    0.32    --  107.74 -77.00-180.00  124
 18  ω     35.00  60.00   0.50    0.32    --  107.74 -57.00 -60.00   50
 19  ω     56.00  99.00   0.50    0.32    --  107.74 -99.00 -60.00   86
 20  ω     37.00  66.00   0.50    0.32    --  107.74 -57.00  60.00   58
 21  ω     35.00  60.00   0.50    0.32    --  107.74 -57.00  90.00   50
 22  ω     35.00  94.00   0.50    0.32    --  107.74 -77.00 150.00  118
 23  ω     39.00  96.00   0.50    0.32    --  107.74-125.00  60.00  114
 24  ω     43.00  93.00   0.50    0.32    --  107.74 -99.00 150.00  100
 25  ω      2.00  27.00   0.50    0.08    --   47.82 -33.00  97.00   50
 26  ω     35.00  60.00   0.50    0.32    --  107.74 -57.00 -30.00   50
 27  ω     38.00  64.00   0.50    0.32    --  107.74 -57.00-120.00   52
 28  ω   -119.00 -76.00   0.50    0.08    --  -47.82-125.00-180.00   86
 29  ω   -116.00 -91.00   0.50    0.32    --  -86.25 -33.00  97.00   50
;
_reflns_number_total             4504
_reflns_number_gt                3911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP 3 for Windows'
_computing_publication_material  'WinGX 2023.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+1.9794P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iter
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4504
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.3522(2) 0.63740(16) 0.5014(4) 0.0475(7) Uani 1 1 d . . . . .
C2 C 0.2890(3) 0.6879(2) 0.5636(5) 0.0685(11) Uani 1 1 d . . . . .
H2 H 0.302897 0.705319 0.660784 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2070(4) 0.7113(2) 0.4804(7) 0.0861(15) Uani 1 1 d . . . . .
H3 H 0.166219 0.744503 0.525029 0.103 Uiso 1 1 calc R U . . .
C4 C 0.2424(4) 0.6440(3) 0.2823(5) 0.0783(12) Uani 1 1 d . . . . .
H4 H 0.227253 0.628791 0.183701 0.094 Uiso 1 1 calc R U . . .
C5 C 0.3273(3) 0.6166(2) 0.3563(4) 0.0603(9) Uani 1 1 d . . . . .
H5 H 0.367313 0.584171 0.307526 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7543(3) 0.50182(15) 0.3438(4) 0.0463(8) Uani 1 1 d . . . . .
C13 C 0.8337(3) 0.4803(2) 0.4397(5) 0.0564(8) Uani 1 1 d . . . . .
H13 H 0.834204 0.493016 0.541997 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9125(3) 0.4401(2) 0.3855(6) 0.0731(11) Uani 1 1 d . . . . .
H14 H 0.965619 0.426459 0.450891 0.088 Uiso 1 1 calc R U . . .
C15 C 0.9117(4) 0.4209(3) 0.2369(7) 0.1041(19) Uani 1 1 d . . . . .
H15 H 0.963675 0.393317 0.200319 0.125 Uiso 1 1 calc R U . . .
C16 C 0.8340(5) 0.4422(4) 0.1405(6) 0.117(2) Uani 1 1 d . . . . .
H16 H 0.834431 0.429644 0.038170 0.140 Uiso 1 1 calc R U . . .
C17 C 0.7555(4) 0.4818(3) 0.1928(5) 0.0829(14) Uani 1 1 d . . . . .
H17 H 0.702977 0.495259 0.126116 0.100 Uiso 1 1 calc R U . . .
C18 C 0.6048(2) 0.60843(15) 0.2677(3) 0.0410(6) Uani 1 1 d . . . . .
C19 C 0.6183(3) 0.67950(17) 0.2659(4) 0.0539(8) Uani 1 1 d . . . . .
H19 H 0.656893 0.700786 0.342861 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5743(3) 0.7188(2) 0.1493(5) 0.0667(10) Uani 1 1 d . . . . .
H20 H 0.583769 0.766364 0.149026 0.080 Uiso 1 1 calc R U . . .
C21 C 0.5173(3) 0.6886(2) 0.0348(5) 0.0657(10) Uani 1 1 d . . . . .
H21 H 0.488073 0.715528 -0.042397 0.079 Uiso 1 1 calc R U . . .
C22 C 0.5032(3) 0.6181(2) 0.0340(4) 0.0603(9) Uani 1 1 d . . . . .
H22 H 0.465182 0.597276 -0.044198 0.072 Uiso 1 1 calc R U . . .
C23 C 0.5461(3) 0.57845(18) 0.1505(4) 0.0497(7) Uani 1 1 d . . . . .
H23 H 0.535650 0.531013 0.150519 0.060 Uiso 1 1 calc R U . . .
N1 N 0.1809(3) 0.6906(2) 0.3424(6) 0.0851(12) Uani 1 1 d . . . . .
P1 P 0.64978(5) 0.55253(4) 0.42197(8) 0.03684(17) Uani 1 1 d . . . . .
S1 S 0.45641(6) 0.60623(4) 0.60777(9) 0.04514(19) Uani 1 1 d . . . . .
Pd1 Pd 0.500000 0.500000 0.500000 0.03322(11) Uani 1 2 d S . P . .
C6 C 0.7178(2) 0.60391(16) 0.5647(4) 0.0420(6) Uani 1 1 d . . . . .
C7 C 0.7975(3) 0.64701(18) 0.5241(4) 0.0538(8) Uani 1 1 d . . . . .
H7 H 0.814286 0.651458 0.422148 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6957(3) 0.59659(19) 0.7179(4) 0.0520(8) Uani 1 1 d . . . . .
H11 H 0.643613 0.567199 0.746574 0.062 Uiso 1 1 calc R U . . .
C8 C 0.8522(3) 0.6834(2) 0.6356(6) 0.0665(11) Uani 1 1 d . . . . .
H8 H 0.904674 0.712732 0.607847 0.080 Uiso 1 1 calc R U . . .
C10 C 0.7509(3) 0.6328(2) 0.8283(5) 0.0671(10) Uani 1 1 d . . . . .
H10 H 0.735405 0.627819 0.930661 0.080 Uiso 1 1 calc R U . . .
C9 C 0.8286(3) 0.6762(2) 0.7871(5) 0.0696(11) Uani 1 1 d . . . . .
H9 H 0.865245 0.700556 0.861566 0.084 Uiso 1 1 calc R U . . .
C24 C -0.0308(5) 0.6198(5) 0.1684(8) 0.128(3) Uani 1 1 d . . . . .
H24A H -0.026983 0.598683 0.267467 0.192 Uiso 1 1 calc R U . . .
H24B H 0.012139 0.595079 0.100140 0.192 Uiso 1 1 calc R U . . .
H24C H -0.099907 0.618484 0.130032 0.192 Uiso 1 1 calc R U . . .
O1 O -0.0014(5) 0.6817(3) 0.1783(14) 0.283(7) Uani 1 1 d . . . . .
H1 H 0.059905 0.683657 0.163004 0.425 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C5 1.367(5) . ?
C1 C2 1.403(5) . ?
C1 S1 1.744(3) . ?
C2 C3 1.363(6) . ?
C2 H2 0.9300 . ?
C3 N1 1.311(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.329(6) . ?
C4 C5 1.381(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C12 C17 1.380(6) . ?
C12 C13 1.387(5) . ?
C12 P1 1.834(3) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.354(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.389(4) . ?
C18 C23 1.395(5) . ?
C18 P1 1.820(3) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
P1 C6 1.817(3) . ?
P1 Pd1 2.3321(7) . ?
S1 Pd1 2.3429(7) . ?
C6 C11 1.388(5) . ?
C6 C7 1.392(5) . ?
C7 C8 1.390(5) . ?
C7 H7 0.9300 . ?
C11 C10 1.385(5) . ?
C11 H11 0.9300 . ?
C8 C9 1.379(7) . ?
C8 H8 0.9300 . ?
C10 C9 1.377(7) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C24 O1 1.263(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O1 H1 0.8200 . ?

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
C5 C1 C2 116.0(3) . . ?
C5 C1 S1 124.2(3) . . ?
C2 C1 S1 119.9(3) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
N1 C3 C2 125.2(4) . . ?
N1 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
N1 C4 C5 124.5(5) . . ?
N1 C4 H4 117.8 . . ?
C5 C4 H4 117.8 . . ?
C1 C5 C4 119.7(4) . . ?
C1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C17 C12 C13 118.0(3) . . ?
C17 C12 P1 122.4(3) . . ?
C13 C12 P1 119.5(3) . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C12 120.3(5) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C19 C18 C23 118.2(3) . . ?
C19 C18 P1 124.1(3) . . ?
C23 C18 P1 117.5(2) . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C18 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C3 N1 C4 115.2(4) . . ?
C6 P1 C18 109.26(14) . . ?
C6 P1 C12 101.04(15) . . ?
C18 P1 C12 105.87(15) . . ?
C6 P1 Pd1 116.19(10) . . ?
C18 P1 Pd1 102.58(10) . . ?
C12 P1 Pd1 121.29(10) . . ?
C1 S1 Pd1 106.58(11) . . ?
P1 Pd1 P1 180.0 . 3_666 ?
P1 Pd1 S1 92.83(3) . 3_666 ?
P1 Pd1 S1 87.17(3) 3_666 3_666 ?
P1 Pd1 S1 87.17(3) . . ?
P1 Pd1 S1 92.83(3) 3_666 . ?
S1 Pd1 S1 180.0 3_666 . ?
C11 C6 C7 119.0(3) . . ?
C11 C6 P1 119.9(2) . . ?
C7 C6 P1 120.9(3) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C10 C11 C6 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 O1 H1 109.5 . . ?

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
C5 C1 C2 C3 1.9(6) . . . . ?
S1 C1 C2 C3 -179.1(4) . . . . ?
C1 C2 C3 N1 -0.5(8) . . . . ?
C2 C1 C5 C4 -1.8(6) . . . . ?
S1 C1 C5 C4 179.3(3) . . . . ?
N1 C4 C5 C1 0.2(8) . . . . ?
C17 C12 C13 C14 0.3(6) . . . . ?
P1 C12 C13 C14 178.1(3) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 C16 1.1(9) . . . . ?
C14 C15 C16 C17 -1.3(12) . . . . ?
C15 C16 C17 C12 0.9(11) . . . . ?
C13 C12 C17 C16 -0.4(8) . . . . ?
P1 C12 C17 C16 -178.1(5) . . . . ?
C23 C18 C19 C20 -0.2(5) . . . . ?
P1 C18 C19 C20 -174.8(3) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C21 C22 C23 C18 -1.0(5) . . . . ?
C19 C18 C23 C22 0.7(5) . . . . ?
P1 C18 C23 C22 175.7(3) . . . . ?
C2 C3 N1 C4 -1.1(8) . . . . ?
C5 C4 N1 C3 1.3(8) . . . . ?
C19 C18 P1 C6 -2.3(3) . . . . ?
C23 C18 P1 C6 -176.9(2) . . . . ?
C19 C18 P1 C12 -110.4(3) . . . . ?
C23 C18 P1 C12 75.0(3) . . . . ?
C19 C18 P1 Pd1 121.6(3) . . . . ?
C23 C18 P1 Pd1 -53.0(3) . . . . ?
C17 C12 P1 C6 -146.9(4) . . . . ?
C13 C12 P1 C6 35.4(3) . . . . ?
C17 C12 P1 C18 -33.1(4) . . . . ?
C13 C12 P1 C18 149.3(3) . . . . ?
C17 C12 P1 Pd1 82.9(4) . . . . ?
C13 C12 P1 Pd1 -94.8(3) . . . . ?
C5 C1 S1 Pd1 -21.1(3) . . . . ?
C2 C1 S1 Pd1 160.0(3) . . . . ?
C18 P1 C6 C11 131.6(3) . . . . ?
C12 P1 C6 C11 -117.1(3) . . . . ?
Pd1 P1 C6 C11 16.2(3) . . . . ?
C18 P1 C6 C7 -53.3(3) . . . . ?
C12 P1 C6 C7 58.1(3) . . . . ?
Pd1 P1 C6 C7 -168.7(2) . . . . ?
C11 C6 C7 C8 -1.7(5) . . . . ?
P1 C6 C7 C8 -176.8(3) . . . . ?
C7 C6 C11 C10 1.3(5) . . . . ?
P1 C6 C11 C10 176.6(3) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C6 C11 C10 C9 -0.4(6) . . . . ?
C11 C10 C9 C8 -0.3(6) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?

_refine_diff_density_max         0.912
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.133

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2347553'
loop_
_audit_author_name
_audit_author_address
'A. P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H98 Cl2 Cu2 N2 P6 Pd S2'
_chemical_formula_weight         2098.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.68270(10)
_cell_length_b                   14.22020(10)
_cell_length_c                   16.74980(10)
_cell_angle_alpha                69.4180(10)
_cell_angle_beta                 78.0530(10)
_cell_angle_gamma                83.5570(10)
_cell_volume                     2546.24(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    24515
_cell_measurement_theta_min      2.8840
_cell_measurement_theta_max      76.8090

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.040
_shelx_estimated_absorpt_T_min   0.432
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_T_min  0.55650
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.586
_oxdiff_exptl_absorpt_empirical_full_max 2.610
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            35587
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.865
_diffrn_reflns_theta_max         77.076
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0917046000
_diffrn_orient_matrix_UB_12      0.0329865000
_diffrn_orient_matrix_UB_13      0.0666213000
_diffrn_orient_matrix_UB_21      -0.0913977000
_diffrn_orient_matrix_UB_22      -0.0635190000
_diffrn_orient_matrix_UB_23      -0.0096779000
_diffrn_orient_matrix_UB_31      0.0379201000
_diffrn_orient_matrix_UB_32      -0.0910709000
_diffrn_orient_matrix_UB_33      0.0737826000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  62.00   0.50    0.05    --   47.70 -56.00 100.00  172
  2  ω     34.00  95.00   0.50    0.05    --   47.70-125.00 120.00  122
  3  ω     35.00  62.00   0.50    0.20    --  107.74 -56.00 100.00   54
  4  ω     39.00  64.00   0.50    0.20    --  107.74 -57.00 120.00   50
  5  ω     62.00  88.00   0.50    0.20    --  107.74 -99.00 150.00   52
  6  ω     49.00  91.00   0.50    0.20    --  107.74 -99.00 120.00   84
  7  ω     39.00  98.00   0.50    0.20    --  107.74 -99.00  90.00  118
  8  ω     76.00 103.00   0.50    0.20    --  107.74 -99.00  30.00   54
  9  ω     47.00  81.00   0.50    0.20    --  107.74 -77.00 -60.00   68
 10  ω     81.00 106.00   0.50    0.20    --  107.74 -99.00 -90.00   50
 11  ω     91.00 116.00   0.50    0.20    --  107.74-131.00-114.81   50
 12  ω     73.00 108.00   0.50    0.20    --  107.74-125.00-150.00   70
 13  ω     81.00 111.00   0.50    0.20    --  107.74-125.00-120.00   60
 14  ω     79.00 105.00   0.50    0.20    --  107.74 -77.00-180.00   52
 15  ω     76.00 106.00   0.50    0.20    --  107.74 -77.00-120.00   60
 16  ω     45.00  71.00   0.50    0.20    --  107.74-131.00-114.81   52
 17  ω     35.00 110.00   0.50    0.20    --  107.74-125.00 -30.00  150
 18  ω     46.00 107.00   0.50    0.20    --  107.74-104.00  20.41  122
 19  ω     43.00 108.00   0.50    0.20    --  107.74-125.00  90.00  130
 20  ω     96.00 177.00   0.50    0.20    --  107.74  19.00  30.00  162
 21  ω    151.00 177.00   0.50    0.20    --  107.74  57.00  30.00   52
 22  ω    147.00 177.00   0.50    0.20    --  107.74 125.00  90.00   60
 23  ω    133.00 175.00   0.50    0.20    --  107.74  37.00 120.00   84
 24  ω    116.00 178.00   0.50    0.20    --  107.74  19.00   0.00  124
 25  ω    129.00 155.00   0.50    0.20    --  107.74  56.00-116.00   52
 26  ω     72.00 119.00   0.50    0.05    --   47.70  56.00-116.00   94
 27  ω     96.00 176.00   0.50    0.20    --  107.74 125.00  30.00  160
 28  ω     95.00 175.00   0.50    0.20    --  107.74  37.00  90.00  160
 29  ω     96.00 125.00   0.50    0.20    --  107.74 125.00  90.00   58
 30  ω     93.00 140.00   0.50    0.20    --  107.74  57.00  30.00   94
 31  ω     95.00 127.00   0.50    0.20    --  107.74  37.00 120.00   64
 32  ω     35.00  67.00   0.50    0.20    --  107.74 -77.00-120.00   64
 33  ω     35.00  65.00   0.50    0.20    --  107.74 -57.00-180.00   60
 34  ω     35.00  71.00   0.50    0.20    --  107.74 -77.00-180.00   72
 35  ω     35.00  61.00   0.50    0.20    --  107.74-125.00-150.00   52
 36  ω    -20.00  15.00   0.50    0.05    --   47.70 -19.00-180.00   70
 37  ω    -57.00  23.00   0.50    0.05    --  -47.70  56.00-116.00  160
 38  ω    -42.00  14.00   0.50    0.05    --  -47.70  37.00 -30.00  112
 39  ω    -42.00 -13.00   0.50    0.20    --  -86.25  37.00-120.00   58
 40  ω    -51.00 -15.00   0.50    0.20    --  -86.25  56.00-116.00   72
 41  ω    -40.00 -15.00   0.50    0.20    --  -86.25  37.00 -30.00   50
 42  ω    -40.00 -15.00   0.50    0.20    --  -86.25  37.00   0.00   50
 43  ω    -39.00 -14.00   0.50    0.20    --  -86.25  37.00  90.00   50
 44  ω    -64.00 -23.00   0.50    0.20    --  -86.25  57.00  60.00   82
 45  ω   -119.00 -56.00   0.50    0.05    --  -47.70 -56.00 100.00  126
 46  ω   -108.00 -83.00   0.50    0.05    --  -47.70-125.00-150.00   50
 47  ω   -118.00 -93.00   0.50    0.05    --  -47.70-125.00-180.00   50
 48  ω   -113.00 -74.00   0.50    0.05    --  -47.70-125.00  30.00   78
 49  ω   -156.00-120.00   0.50    0.20    --  -86.25 -56.00 100.00   72
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
011699cc7111c7e2e8867e00777081f0c200101e38c
;
_diffrn_oxdiff_digest_hkl        
;
01ad21d8fdcf128d1f03cbd2fb08b7e63999c8
;
_reflns_number_total             10386
_reflns_number_gt                9789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'OLEX 1.2'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+1.9832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10386
_refine_ls_number_parameters     602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.3004(2) 0.4160(2) 0.49562(17) 0.0451(6) Uani 1 1 d . . . . .
C2 C 0.3816(4) 0.4873(3) 0.4534(3) 0.0871(13) Uani 1 1 d . . . . .
H2 H 0.369954 0.549422 0.461346 0.105 Uiso 1 1 calc R U . . .
C3 C 0.4815(4) 0.4686(3) 0.3988(3) 0.0945(15) Uani 1 1 d . . . . .
H3 H 0.534343 0.519169 0.369658 0.113 Uiso 1 1 calc R U . . .
C4 C 0.5031(3) 0.3805(3) 0.3872(3) 0.0767(11) Uani 1 1 d . . . . .
H4 H 0.571012 0.368269 0.351331 0.092 Uiso 1 1 calc R U . . .
C5 C 0.4244(5) 0.3091(4) 0.4286(4) 0.1099(19) Uani 1 1 d . . . . .
H5 H 0.438224 0.247060 0.420582 0.132 Uiso 1 1 calc R U . . .
C6 C 0.3236(4) 0.3253(3) 0.4828(3) 0.0852(13) Uani 1 1 d . . . . .
H6 H 0.271147 0.274251 0.510787 0.102 Uiso 1 1 calc R U . . .
C7 C 0.1826(2) 0.5369(2) 0.60272(19) 0.0487(6) Uani 1 1 d . . . . .
C8 C 0.2016(3) 0.6334(2) 0.5413(2) 0.0603(8) Uani 1 1 d . . . . .
H8 H 0.214328 0.642136 0.482551 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2016(3) 0.7156(3) 0.5673(3) 0.0769(11) Uani 1 1 d . . . . .
H9 H 0.215401 0.778875 0.525824 0.092 Uiso 1 1 calc R U . . .
C10 C 0.1817(4) 0.7044(4) 0.6528(4) 0.0858(13) Uani 1 1 d . . . . .
H10 H 0.181092 0.760201 0.669743 0.103 Uiso 1 1 calc R U . . .
C11 C 0.1627(4) 0.6123(4) 0.7136(3) 0.0818(12) Uani 1 1 d . . . . .
H11 H 0.149387 0.605465 0.772061 0.098 Uiso 1 1 calc R U . . .
C12 C 0.1629(3) 0.5264(3) 0.6895(2) 0.0642(8) Uani 1 1 d . . . . .
H12 H 0.149851 0.463447 0.731716 0.077 Uiso 1 1 calc R U . . .
C13 C 0.1540(3) 0.3185(2) 0.65333(18) 0.0543(7) Uani 1 1 d . . . . .
C14 C 0.0669(4) 0.2535(2) 0.6676(2) 0.0700(10) Uani 1 1 d . . . . .
H14 H 0.009320 0.271659 0.633366 0.084 Uiso 1 1 calc R U . . .
C15 C 0.0658(5) 0.1600(3) 0.7338(3) 0.1031(18) Uani 1 1 d . . . . .
H15 H 0.007886 0.115456 0.743505 0.124 Uiso 1 1 calc R U . . .
C16 C 0.1510(7) 0.1344(4) 0.7846(3) 0.125(3) Uani 1 1 d . . . . .
H16 H 0.149054 0.073138 0.829687 0.150 Uiso 1 1 calc R U . . .
C17 C 0.2374(6) 0.1975(4) 0.7696(3) 0.112(2) Uani 1 1 d . . . . .
H17 H 0.295203 0.178779 0.803652 0.134 Uiso 1 1 calc R U . . .
C18 C 0.2403(4) 0.2896(3) 0.7041(2) 0.0764(11) Uani 1 1 d . . . . .
H18 H 0.300385 0.332364 0.693854 0.092 Uiso 1 1 calc R U . . .
C19 C 0.4830(2) 0.1141(2) 0.24900(16) 0.0442(6) Uani 1 1 d . . . . .
C20 C 0.5870(3) 0.0580(2) 0.2417(2) 0.0544(7) Uani 1 1 d . . . . .
H20 H 0.585194 -0.010729 0.252897 0.065 Uiso 1 1 calc R U . . .
C21 C 0.6936(3) 0.1032(3) 0.2178(2) 0.0649(9) Uani 1 1 d . . . . .
H21 H 0.762611 0.064279 0.214037 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6987(3) 0.2031(3) 0.2000(2) 0.0690(9) Uani 1 1 d . . . . .
H22 H 0.770735 0.233033 0.182483 0.083 Uiso 1 1 calc R U . . .
C23 C 0.5974(4) 0.2599(3) 0.2079(3) 0.0849(12) Uani 1 1 d . . . . .
H23 H 0.600601 0.328428 0.197107 0.102 Uiso 1 1 calc R U . . .
C24 C 0.4894(3) 0.2157(3) 0.2321(3) 0.0715(10) Uani 1 1 d . . . . .
H24 H 0.420942 0.255114 0.236994 0.086 Uiso 1 1 calc R U . . .
C25 C 0.2971(2) 0.0429(2) 0.39468(17) 0.0463(6) Uani 1 1 d . . . . .
C26 C 0.3696(3) 0.0595(3) 0.4430(2) 0.0653(8) Uani 1 1 d . . . . .
H26 H 0.444969 0.080638 0.417069 0.078 Uiso 1 1 calc R U . . .
C27 C 0.3301(4) 0.0445(4) 0.5312(2) 0.0827(12) Uani 1 1 d . . . . .
H27 H 0.379066 0.056863 0.563409 0.099 Uiso 1 1 calc R U . . .
C28 C 0.2206(4) 0.0119(3) 0.5702(2) 0.0735(10) Uani 1 1 d . . . . .
H28 H 0.194433 0.003135 0.628624 0.088 Uiso 1 1 calc R U . . .
C29 C 0.1490(3) -0.0080(3) 0.5237(2) 0.0715(10) Uani 1 1 d . . . . .
H29 H 0.075240 -0.032460 0.550837 0.086 Uiso 1 1 calc R U . . .
C30 C 0.1864(3) 0.0085(3) 0.4355(2) 0.0620(8) Uani 1 1 d . . . . .
H30 H 0.136769 -0.003769 0.403730 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3638(2) -0.0656(2) 0.27827(18) 0.0458(6) Uani 1 1 d . . . . .
C32 C 0.3364(5) -0.0891(3) 0.2122(3) 0.0846(13) Uani 1 1 d . . . . .
H32 H 0.303541 -0.039819 0.168698 0.102 Uiso 1 1 calc R U . . .
C33 C 0.3574(6) -0.1862(3) 0.2096(3) 0.114(2) Uani 1 1 d . . . . .
H33 H 0.341810 -0.200550 0.162933 0.137 Uiso 1 1 calc R U . . .
C34 C 0.4006(5) -0.2605(3) 0.2744(3) 0.0935(14) Uani 1 1 d . . . . .
H34 H 0.410500 -0.326021 0.273772 0.112 Uiso 1 1 calc R U . . .
C35 C 0.4294(3) -0.2378(2) 0.3407(2) 0.0687(9) Uani 1 1 d . . . . .
H35 H 0.461719 -0.287639 0.384103 0.082 Uiso 1 1 calc R U . . .
C36 C 0.4107(3) -0.1419(2) 0.3431(2) 0.0553(7) Uani 1 1 d . . . . .
H36 H 0.429728 -0.127492 0.388685 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3224(3) 0.3006(2) -0.01210(19) 0.0521(6) Uani 1 1 d . . . . .
C38 C 0.4257(4) 0.2963(4) 0.0155(3) 0.0950(15) Uani 1 1 d . . . . .
H38 H 0.436891 0.250971 0.069281 0.114 Uiso 1 1 calc R U . . .
C39 C 0.5143(5) 0.3600(5) -0.0373(5) 0.126(2) Uani 1 1 d . . . . .
H39 H 0.585582 0.355514 -0.019422 0.152 Uiso 1 1 calc R U . . .
C40 C 0.4972(5) 0.4293(4) -0.1154(4) 0.1154(19) Uani 1 1 d . . . . .
H40 H 0.555125 0.473904 -0.149035 0.139 Uiso 1 1 calc R U . . .
C41 C 0.3968(5) 0.4324(4) -0.1430(3) 0.0984(15) Uani 1 1 d . . . . .
H41 H 0.386416 0.477726 -0.196992 0.118 Uiso 1 1 calc R U . . .
C42 C 0.3088(4) 0.3692(3) -0.0923(2) 0.0722(10) Uani 1 1 d . . . . .
H42 H 0.239266 0.372639 -0.112291 0.087 Uiso 1 1 calc R U . . .
C43 C 0.0751(2) 0.2790(2) 0.02292(17) 0.0462(6) Uani 1 1 d . . . . .
C44 C 0.0086(3) 0.3381(3) 0.0672(2) 0.0598(8) Uani 1 1 d . . . . .
H44 H 0.030101 0.341269 0.116654 0.072 Uiso 1 1 calc R U . . .
C45 C -0.0898(3) 0.3926(3) 0.0385(2) 0.0764(11) Uani 1 1 d . . . . .
H45 H -0.133206 0.432983 0.068147 0.092 Uiso 1 1 calc R U . . .
C46 C -0.1234(4) 0.3871(3) -0.0336(3) 0.0805(11) Uani 1 1 d . . . . .
H46 H -0.189982 0.423097 -0.052474 0.097 Uiso 1 1 calc R U . . .
C47 C -0.0584(4) 0.3281(3) -0.0778(3) 0.0844(12) Uani 1 1 d . . . . .
H47 H -0.080878 0.324807 -0.126830 0.101 Uiso 1 1 calc R U . . .
C48 C 0.0396(3) 0.2740(3) -0.0502(2) 0.0672(9) Uani 1 1 d . . . . .
H48 H 0.082558 0.233828 -0.080244 0.081 Uiso 1 1 calc R U . . .
C49 C 0.2300(3) 0.1069(2) 0.02423(17) 0.0473(6) Uani 1 1 d . . . . .
C50 C 0.1403(3) 0.0402(3) 0.0519(2) 0.0610(8) Uani 1 1 d . . . . .
H50 H 0.069183 0.055078 0.082948 0.073 Uiso 1 1 calc R U . . .
C51 C 0.1562(4) -0.0487(3) 0.0334(3) 0.0761(10) Uani 1 1 d . . . . .
H51 H 0.095563 -0.092891 0.051731 0.091 Uiso 1 1 calc R U . . .
C52 C 0.2612(5) -0.0717(3) -0.0118(3) 0.0806(12) Uani 1 1 d . . . . .
H52 H 0.271678 -0.131339 -0.024023 0.097 Uiso 1 1 calc R U . . .
C53 C 0.3509(4) -0.0063(3) -0.0391(2) 0.0760(11) Uani 1 1 d . . . . .
H53 H 0.422076 -0.022203 -0.069412 0.091 Uiso 1 1 calc R U . . .
C54 C 0.3359(3) 0.0831(3) -0.0216(2) 0.0577(7) Uani 1 1 d . . . . .
H54 H 0.396723 0.127135 -0.040537 0.069 Uiso 1 1 calc R U . . .
C55 C 0.1375(2) 0.4427(2) 0.32661(17) 0.0432(5) Uani 1 1 d . . . . .
C56 C 0.0980(3) 0.3473(2) 0.37322(19) 0.0509(6) Uani 1 1 d . . . . .
H56 H 0.057821 0.332970 0.429923 0.061 Uiso 1 1 calc R U . . .
C57 C 0.1181(3) 0.2733(2) 0.33596(19) 0.0515(6) Uani 1 1 d . . . . .
H57 H 0.089179 0.210316 0.368873 0.062 Uiso 1 1 calc R U . . .
C58 C 0.2175(3) 0.3784(2) 0.2118(2) 0.0567(7) Uani 1 1 d . . . . .
H58 H 0.260179 0.389880 0.156043 0.068 Uiso 1 1 calc R U . . .
C59 C 0.2012(3) 0.4555(2) 0.24289(19) 0.0538(7) Uani 1 1 d . . . . .
H59 H 0.232352 0.517353 0.208744 0.065 Uiso 1 1 calc R U . . .
Cl1 Cl 0.01640(7) 0.09559(6) 0.25466(5) 0.05979(19) Uani 1 1 d . . . . .
Cu1 Cu 0.19984(3) 0.16460(3) 0.20619(2) 0.04585(11) Uani 1 1 d . . . . .
P1 P 0.16324(6) 0.43652(5) 0.56347(4) 0.03902(14) Uani 1 1 d . . . . .
P2 P 0.33667(6) 0.06343(5) 0.27841(4) 0.04002(14) Uani 1 1 d . . . . .
P3 P 0.20873(6) 0.21581(5) 0.06084(4) 0.04163(15) Uani 1 1 d . . . . .
Pd1 Pd 0.000000 0.500000 0.500000 0.03452(8) Uani 1 2 d S . P . .
S1 S 0.11226(6) 0.54673(5) 0.36031(4) 0.04406(15) Uani 1 1 d . . . . .
N1 N 0.1763(2) 0.28624(18) 0.25573(15) 0.0498(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.365(5) . ?
C1 C6 1.370(5) . ?
C1 P1 1.822(3) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.323(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.345(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.380(4) . ?
C7 C8 1.404(5) . ?
C7 P1 1.821(3) . ?
C8 C9 1.382(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.355(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.379(5) . ?
C13 C18 1.387(5) . ?
C13 P1 1.814(3) . ?
C14 C15 1.400(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.351(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.380(4) . ?
C19 C20 1.384(4) . ?
C19 P2 1.834(3) . ?
C20 C21 1.385(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.350(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.374(4) . ?
C25 C30 1.386(4) . ?
C25 P2 1.830(3) . ?
C26 C27 1.400(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.368(5) . ?
C31 C36 1.394(4) . ?
C31 P2 1.827(3) . ?
C32 C33 1.389(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.360(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.370(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.368(5) . ?
C37 C42 1.384(5) . ?
C37 P3 1.833(3) . ?
C38 C39 1.394(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.371(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.338(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.383(4) . ?
C43 C48 1.397(4) . ?
C43 P3 1.829(3) . ?
C44 C45 1.385(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.374(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.374(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.388(5) . ?
C49 C54 1.388(4) . ?
C49 P3 1.832(3) . ?
C50 C51 1.388(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.372(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.376(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.382(4) . ?
C55 C59 1.404(4) . ?
C55 S1 1.736(3) . ?
C56 C57 1.377(4) . ?
C56 H56 0.9300 . ?
C57 N1 1.334(4) . ?
C57 H57 0.9300 . ?
C58 N1 1.345(4) . ?
C58 C59 1.350(4) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
Cl1 Cu1 2.3252(8) . ?
Cu1 N1 2.136(2) . ?
Cu1 P3 2.2658(7) . ?
Cu1 P2 2.2692(7) . ?
P1 Pd1 2.3153(6) . ?
Pd1 S1 2.3384(6) 2_566 ?
Pd1 S1 2.3384(6) . ?

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 C6 116.8(3) . . ?
C2 C1 P1 124.0(2) . . ?
C6 C1 P1 119.2(2) . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C12 C7 C8 118.3(3) . . ?
C12 C7 P1 123.3(3) . . ?
C8 C7 P1 117.7(2) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.3(4) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C18 119.4(3) . . ?
C14 C13 P1 120.5(3) . . ?
C18 C13 P1 119.8(3) . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 117.9(3) . . ?
C24 C19 P2 117.3(2) . . ?
C20 C19 P2 124.8(2) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.6(4) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 118.8(3) . . ?
C26 C25 P2 124.4(2) . . ?
C30 C25 P2 116.9(2) . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.5(3) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C36 118.1(3) . . ?
C32 C31 P2 119.0(2) . . ?
C36 C31 P2 122.9(2) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C38 C37 C42 118.5(3) . . ?
C38 C37 P3 117.6(3) . . ?
C42 C37 P3 123.9(3) . . ?
C37 C38 C39 119.7(5) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 C48 118.7(3) . . ?
C44 C43 P3 117.8(2) . . ?
C48 C43 P3 123.5(2) . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 119.7(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.6(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.3(4) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C50 C49 C54 119.1(3) . . ?
C50 C49 P3 117.9(2) . . ?
C54 C49 P3 122.6(2) . . ?
C51 C50 C49 120.3(4) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 119.9(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.0(4) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C59 115.5(3) . . ?
C56 C55 S1 126.5(2) . . ?
C59 C55 S1 118.0(2) . . ?
C57 C56 C55 120.2(3) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
N1 C57 C56 124.3(3) . . ?
N1 C57 H57 117.9 . . ?
C56 C57 H57 117.9 . . ?
N1 C58 C59 124.6(3) . . ?
N1 C58 H58 117.7 . . ?
C59 C58 H58 117.7 . . ?
C58 C59 C55 120.3(3) . . ?
C58 C59 H59 119.9 . . ?
C55 C59 H59 119.9 . . ?
N1 Cu1 P3 113.15(7) . . ?
N1 Cu1 P2 102.48(7) . . ?
P3 Cu1 P2 125.03(3) . . ?
N1 Cu1 Cl1 101.94(7) . . ?
P3 Cu1 Cl1 100.44(3) . . ?
P2 Cu1 Cl1 111.78(3) . . ?
C13 P1 C7 108.86(15) . . ?
C13 P1 C1 101.37(13) . . ?
C7 P1 C1 108.00(13) . . ?
C13 P1 Pd1 118.85(12) . . ?
C7 P1 Pd1 100.35(9) . . ?
C1 P1 Pd1 118.95(9) . . ?
C31 P2 C25 101.37(13) . . ?
C31 P2 C19 104.18(13) . . ?
C25 P2 C19 103.31(13) . . ?
C31 P2 Cu1 119.82(9) . . ?
C25 P2 Cu1 110.86(9) . . ?
C19 P2 Cu1 115.25(9) . . ?
C43 P3 C49 103.40(13) . . ?
C43 P3 C37 102.51(13) . . ?
C49 P3 C37 103.97(14) . . ?
C43 P3 Cu1 115.18(9) . . ?
C49 P3 Cu1 110.06(9) . . ?
C37 P3 Cu1 119.94(10) . . ?
P1 Pd1 P1 180.0 2_566 . ?
P1 Pd1 S1 92.34(2) 2_566 2_566 ?
P1 Pd1 S1 87.66(2) . 2_566 ?
P1 Pd1 S1 87.66(2) 2_566 . ?
P1 Pd1 S1 92.34(2) . . ?
S1 Pd1 S1 180.00(2) 2_566 . ?
C55 S1 Pd1 108.93(10) . . ?
C57 N1 C58 115.2(2) . . ?
C57 N1 Cu1 120.1(2) . . ?
C58 N1 Cu1 124.72(19) . . ?

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
C6 C1 C2 C3 1.3(7) . . . . ?
P1 C1 C2 C3 -176.4(4) . . . . ?
C1 C2 C3 C4 -1.7(8) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C4 C5 C6 -0.6(9) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
P1 C1 C6 C5 177.1(4) . . . . ?
C4 C5 C6 C1 0.4(9) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
P1 C7 C8 C9 171.4(3) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C8 C7 C12 C11 -0.1(5) . . . . ?
P1 C7 C12 C11 -170.4(3) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
P1 C13 C14 C15 175.9(3) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C17 -1.8(7) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C17 C18 C13 0.5(7) . . . . ?
C14 C13 C18 C17 -1.6(5) . . . . ?
P1 C13 C18 C17 -176.5(3) . . . . ?
C24 C19 C20 C21 -0.2(5) . . . . ?
P2 C19 C20 C21 179.1(2) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C23 1.8(6) . . . . ?
C21 C22 C23 C24 -1.6(7) . . . . ?
C20 C19 C24 C23 0.5(6) . . . . ?
P2 C19 C24 C23 -178.9(3) . . . . ?
C22 C23 C24 C19 0.4(7) . . . . ?
C30 C25 C26 C27 -1.9(6) . . . . ?
P2 C25 C26 C27 178.1(3) . . . . ?
C25 C26 C27 C28 1.1(7) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C27 C28 C29 C30 -2.3(7) . . . . ?
C26 C25 C30 C29 0.7(5) . . . . ?
P2 C25 C30 C29 -179.3(3) . . . . ?
C28 C29 C30 C25 1.4(6) . . . . ?
C36 C31 C32 C33 -1.2(7) . . . . ?
P2 C31 C32 C33 179.1(5) . . . . ?
C31 C32 C33 C34 2.9(10) . . . . ?
C32 C33 C34 C35 -3.5(10) . . . . ?
C33 C34 C35 C36 2.4(8) . . . . ?
C34 C35 C36 C31 -0.8(6) . . . . ?
C32 C31 C36 C35 0.2(5) . . . . ?
P2 C31 C36 C35 179.8(3) . . . . ?
C42 C37 C38 C39 -0.3(8) . . . . ?
P3 C37 C38 C39 -179.3(5) . . . . ?
C37 C38 C39 C40 2.2(10) . . . . ?
C38 C39 C40 C41 -3.3(11) . . . . ?
C39 C40 C41 C42 2.4(10) . . . . ?
C40 C41 C42 C37 -0.5(8) . . . . ?
C38 C37 C42 C41 -0.6(7) . . . . ?
P3 C37 C42 C41 178.4(4) . . . . ?
C48 C43 C44 C45 -1.2(5) . . . . ?
P3 C43 C44 C45 176.2(3) . . . . ?
C43 C44 C45 C46 1.1(6) . . . . ?
C44 C45 C46 C47 -0.7(7) . . . . ?
C45 C46 C47 C48 0.5(7) . . . . ?
C46 C47 C48 C43 -0.6(7) . . . . ?
C44 C43 C48 C47 1.0(5) . . . . ?
P3 C43 C48 C47 -176.2(3) . . . . ?
C54 C49 C50 C51 -0.4(5) . . . . ?
P3 C49 C50 C51 -173.5(3) . . . . ?
C49 C50 C51 C52 0.5(5) . . . . ?
C50 C51 C52 C53 -0.1(6) . . . . ?
C51 C52 C53 C54 -0.4(6) . . . . ?
C52 C53 C54 C49 0.4(5) . . . . ?
C50 C49 C54 C53 0.0(4) . . . . ?
P3 C49 C54 C53 172.7(2) . . . . ?
C59 C55 C56 C57 -2.5(4) . . . . ?
S1 C55 C56 C57 175.6(2) . . . . ?
C55 C56 C57 N1 1.1(5) . . . . ?
N1 C58 C59 C55 0.0(5) . . . . ?
C56 C55 C59 C58 2.0(4) . . . . ?
S1 C55 C59 C58 -176.2(3) . . . . ?
C14 C13 P1 C7 132.7(3) . . . . ?
C18 C13 P1 C7 -52.4(3) . . . . ?
C14 C13 P1 C1 -113.6(3) . . . . ?
C18 C13 P1 C1 61.3(3) . . . . ?
C14 C13 P1 Pd1 18.8(3) . . . . ?
C18 C13 P1 Pd1 -166.3(2) . . . . ?
C12 C7 P1 C13 -14.9(3) . . . . ?
C8 C7 P1 C13 174.7(2) . . . . ?
C12 C7 P1 C1 -124.2(3) . . . . ?
C8 C7 P1 C1 65.4(3) . . . . ?
C12 C7 P1 Pd1 110.6(2) . . . . ?
C8 C7 P1 Pd1 -59.8(2) . . . . ?
C2 C1 P1 C13 -139.1(3) . . . . ?
C6 C1 P1 C13 43.2(3) . . . . ?
C2 C1 P1 C7 -24.8(4) . . . . ?
C6 C1 P1 C7 157.6(3) . . . . ?
C2 C1 P1 Pd1 88.5(3) . . . . ?
C6 C1 P1 Pd1 -89.1(3) . . . . ?
C32 C31 P2 C25 146.1(3) . . . . ?
C36 C31 P2 C25 -33.5(3) . . . . ?
C32 C31 P2 C19 -106.8(3) . . . . ?
C36 C31 P2 C19 73.5(3) . . . . ?
C32 C31 P2 Cu1 23.9(4) . . . . ?
C36 C31 P2 Cu1 -155.8(2) . . . . ?
C26 C25 P2 C31 104.9(3) . . . . ?
C30 C25 P2 C31 -75.1(3) . . . . ?
C26 C25 P2 C19 -2.9(3) . . . . ?
C30 C25 P2 C19 177.1(2) . . . . ?
C26 C25 P2 Cu1 -126.9(3) . . . . ?
C30 C25 P2 Cu1 53.1(3) . . . . ?
C24 C19 P2 C31 171.2(3) . . . . ?
C20 C19 P2 C31 -8.1(3) . . . . ?
C24 C19 P2 C25 -83.2(3) . . . . ?
C20 C19 P2 C25 97.5(3) . . . . ?
C24 C19 P2 Cu1 37.9(3) . . . . ?
C20 C19 P2 Cu1 -141.4(2) . . . . ?
C44 C43 P3 C49 154.4(2) . . . . ?
C48 C43 P3 C49 -28.4(3) . . . . ?
C44 C43 P3 C37 -97.7(3) . . . . ?
C48 C43 P3 C37 79.5(3) . . . . ?
C44 C43 P3 Cu1 34.3(3) . . . . ?
C48 C43 P3 Cu1 -148.5(3) . . . . ?
C50 C49 P3 C43 -57.5(3) . . . . ?
C54 C49 P3 C43 129.7(2) . . . . ?
C50 C49 P3 C37 -164.3(2) . . . . ?
C54 C49 P3 C37 22.9(3) . . . . ?
C50 C49 P3 Cu1 66.0(2) . . . . ?
C54 C49 P3 Cu1 -106.8(2) . . . . ?
C38 C37 P3 C43 157.6(3) . . . . ?
C42 C37 P3 C43 -21.4(3) . . . . ?
C38 C37 P3 C49 -95.0(4) . . . . ?
C42 C37 P3 C49 86.0(3) . . . . ?
C38 C37 P3 Cu1 28.5(4) . . . . ?
C42 C37 P3 Cu1 -150.5(3) . . . . ?
C56 C55 S1 Pd1 0.4(3) . . . . ?
C59 C55 S1 Pd1 178.4(2) . . . . ?
C56 C57 N1 C58 0.9(5) . . . . ?
C56 C57 N1 Cu1 -179.6(2) . . . . ?
C59 C58 N1 C57 -1.5(5) . . . . ?
C59 C58 N1 Cu1 179.1(3) . . . . ?

_refine_diff_density_max         1.673
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.059

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2347554'
loop_
_audit_author_name
_audit_author_address
'A. P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H98 Cl2 Cu2 N2 P6 Pd Se2'
_chemical_formula_weight         2192.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3318(4)
_cell_length_b                   12.7988(5)
_cell_length_c                   19.1873(7)
_cell_angle_alpha                81.853(3)
_cell_angle_beta                 77.968(3)
_cell_angle_gamma                67.800(4)
_cell_volume                     2735.65(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    24515
_cell_measurement_theta_min      2.8840
_cell_measurement_theta_max      76.8090

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.164
_shelx_estimated_absorpt_T_min   0.422
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_T_min  0.55650
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.586
_oxdiff_exptl_absorpt_empirical_full_max 2.610
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            36268
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.739
_diffrn_reflns_theta_max         77.266
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0917046000
_diffrn_orient_matrix_UB_12      0.0329865000
_diffrn_orient_matrix_UB_13      0.0666213000
_diffrn_orient_matrix_UB_21      -0.0913977000
_diffrn_orient_matrix_UB_22      -0.0635190000
_diffrn_orient_matrix_UB_23      -0.0096779000
_diffrn_orient_matrix_UB_31      0.0379201000
_diffrn_orient_matrix_UB_32      -0.0910709000
_diffrn_orient_matrix_UB_33      0.0737826000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  62.00   0.50    0.05    --   47.70 -56.00 100.00  172
  2  ω     34.00  95.00   0.50    0.05    --   47.70-125.00 120.00  122
  3  ω     35.00  62.00   0.50    0.20    --  107.74 -56.00 100.00   54
  4  ω     39.00  64.00   0.50    0.20    --  107.74 -57.00 120.00   50
  5  ω     62.00  88.00   0.50    0.20    --  107.74 -99.00 150.00   52
  6  ω     49.00  91.00   0.50    0.20    --  107.74 -99.00 120.00   84
  7  ω     39.00  98.00   0.50    0.20    --  107.74 -99.00  90.00  118
  8  ω     76.00 103.00   0.50    0.20    --  107.74 -99.00  30.00   54
  9  ω     47.00  81.00   0.50    0.20    --  107.74 -77.00 -60.00   68
 10  ω     81.00 106.00   0.50    0.20    --  107.74 -99.00 -90.00   50
 11  ω     91.00 116.00   0.50    0.20    --  107.74-131.00-114.81   50
 12  ω     73.00 108.00   0.50    0.20    --  107.74-125.00-150.00   70
 13  ω     81.00 111.00   0.50    0.20    --  107.74-125.00-120.00   60
 14  ω     79.00 105.00   0.50    0.20    --  107.74 -77.00-180.00   52
 15  ω     76.00 106.00   0.50    0.20    --  107.74 -77.00-120.00   60
 16  ω     45.00  71.00   0.50    0.20    --  107.74-131.00-114.81   52
 17  ω     35.00 110.00   0.50    0.20    --  107.74-125.00 -30.00  150
 18  ω     46.00 107.00   0.50    0.20    --  107.74-104.00  20.41  122
 19  ω     43.00 108.00   0.50    0.20    --  107.74-125.00  90.00  130
 20  ω     96.00 177.00   0.50    0.20    --  107.74  19.00  30.00  162
 21  ω    151.00 177.00   0.50    0.20    --  107.74  57.00  30.00   52
 22  ω    147.00 177.00   0.50    0.20    --  107.74 125.00  90.00   60
 23  ω    133.00 175.00   0.50    0.20    --  107.74  37.00 120.00   84
 24  ω    116.00 178.00   0.50    0.20    --  107.74  19.00   0.00  124
 25  ω    129.00 155.00   0.50    0.20    --  107.74  56.00-116.00   52
 26  ω     72.00 119.00   0.50    0.05    --   47.70  56.00-116.00   94
 27  ω     96.00 176.00   0.50    0.20    --  107.74 125.00  30.00  160
 28  ω     95.00 175.00   0.50    0.20    --  107.74  37.00  90.00  160
 29  ω     96.00 125.00   0.50    0.20    --  107.74 125.00  90.00   58
 30  ω     93.00 140.00   0.50    0.20    --  107.74  57.00  30.00   94
 31  ω     95.00 127.00   0.50    0.20    --  107.74  37.00 120.00   64
 32  ω     35.00  67.00   0.50    0.20    --  107.74 -77.00-120.00   64
 33  ω     35.00  65.00   0.50    0.20    --  107.74 -57.00-180.00   60
 34  ω     35.00  71.00   0.50    0.20    --  107.74 -77.00-180.00   72
 35  ω     35.00  61.00   0.50    0.20    --  107.74-125.00-150.00   52
 36  ω    -20.00  15.00   0.50    0.05    --   47.70 -19.00-180.00   70
 37  ω    -57.00  23.00   0.50    0.05    --  -47.70  56.00-116.00  160
 38  ω    -42.00  14.00   0.50    0.05    --  -47.70  37.00 -30.00  112
 39  ω    -42.00 -13.00   0.50    0.20    --  -86.25  37.00-120.00   58
 40  ω    -51.00 -15.00   0.50    0.20    --  -86.25  56.00-116.00   72
 41  ω    -40.00 -15.00   0.50    0.20    --  -86.25  37.00 -30.00   50
 42  ω    -40.00 -15.00   0.50    0.20    --  -86.25  37.00   0.00   50
 43  ω    -39.00 -14.00   0.50    0.20    --  -86.25  37.00  90.00   50
 44  ω    -64.00 -23.00   0.50    0.20    --  -86.25  57.00  60.00   82
 45  ω   -119.00 -56.00   0.50    0.05    --  -47.70 -56.00 100.00  126
 46  ω   -108.00 -83.00   0.50    0.05    --  -47.70-125.00-150.00   50
 47  ω   -118.00 -93.00   0.50    0.05    --  -47.70-125.00-180.00   50
 48  ω   -113.00 -74.00   0.50    0.05    --  -47.70-125.00  30.00   78
 49  ω   -156.00-120.00   0.50    0.20    --  -86.25 -56.00 100.00   72
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
011699cc7111c7e2e8867e00777081f0c200101e38c
;
_diffrn_oxdiff_digest_hkl        
;
01ad21d8fdcf128d1f03cbd2fb08b7e63999c8
;
_reflns_number_total             11074
_reflns_number_gt                9316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'OLEX 1.2'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+0.9133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11074
_refine_ls_number_parameters     629
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C14A C 0.2219(16) -0.115(3) 0.5130(9) 0.128(7) Uani 0.295(10) 1 d . U P A 1
H14A H 0.233899 -0.109041 0.558264 0.153 Uiso 0.295(10) 1 calc R U P A 1
C15A C 0.1085(16) -0.093(3) 0.5009(10) 0.136(8) Uani 0.295(10) 1 d . U P A 1
H15A H 0.048296 -0.087384 0.540092 0.163 Uiso 0.295(10) 1 calc R U P A 1
C16A C 0.083(2) -0.079(2) 0.4396(12) 0.111(6) Uani 0.295(10) 1 d . U P A 1
H16A H 0.005777 -0.065679 0.433203 0.133 Uiso 0.295(10) 1 calc R U P A 1
C14B C 0.2730(7) -0.2299(9) 0.4969(4) 0.116(3) Uani 0.705(10) 1 d . U P A 2
H14B H 0.311939 -0.281368 0.531077 0.139 Uiso 0.705(10) 1 calc R U P A 2
C15B C 0.1658(8) -0.2277(11) 0.4837(5) 0.143(4) Uani 0.705(10) 1 d . U P A 2
H15B H 0.128947 -0.274103 0.512049 0.172 Uiso 0.705(10) 1 calc R U P A 2
C16B C 0.1136(9) -0.1583(12) 0.4297(5) 0.130(3) Uani 0.705(10) 1 d . U P A 2
H16B H 0.043123 -0.160362 0.420873 0.156 Uiso 0.705(10) 1 calc R U P A 2
C1 C 0.5066(4) -0.2654(4) 0.5388(2) 0.0871(11) Uani 1 1 d . . . . .
C2 C 0.5954(6) -0.3688(6) 0.5314(4) 0.140(2) Uani 1 1 d . . . . .
H2 H 0.642934 -0.388306 0.487230 0.168 Uiso 1 1 calc R U . . .
C3 C 0.6134(9) -0.4460(7) 0.5926(6) 0.191(4) Uani 1 1 d . . . . .
H3 H 0.672439 -0.517355 0.587922 0.229 Uiso 1 1 calc R U . . .
C4 C 0.5472(8) -0.4183(8) 0.6572(5) 0.168(4) Uani 1 1 d . . . . .
H4 H 0.559077 -0.470512 0.696427 0.202 Uiso 1 1 calc R U . . .
C5 C 0.4644(6) -0.3154(8) 0.6643(3) 0.145(3) Uani 1 1 d . . . . .
H5 H 0.419350 -0.295499 0.708931 0.174 Uiso 1 1 calc R U . . .
C6 C 0.4447(5) -0.2381(5) 0.6062(2) 0.1105(16) Uani 1 1 d . . . . .
H6 H 0.388316 -0.165845 0.612749 0.133 Uiso 1 1 calc R U . . .
C7 C 0.5601(3) -0.2122(4) 0.38353(19) 0.0777(9) Uani 1 1 d . . . . .
C8 C 0.6253(3) -0.1554(4) 0.33886(18) 0.0793(10) Uani 1 1 d . . . . .
H8 H 0.621741 -0.086039 0.350595 0.095 Uiso 1 1 calc R U . . .
C9 C 0.6966(4) -0.2013(5) 0.2762(2) 0.0939(13) Uani 1 1 d . . . . .
H9 H 0.740646 -0.162596 0.246092 0.113 Uiso 1 1 calc R U . . .
C10 C 0.7019(5) -0.3040(5) 0.2586(3) 0.1125(16) Uani 1 1 d . . . . .
H10 H 0.751401 -0.335249 0.217247 0.135 Uiso 1 1 calc R U . . .
C11 C 0.6356(6) -0.3601(5) 0.3011(3) 0.130(2) Uani 1 1 d . . . . .
H11 H 0.638750 -0.428988 0.288671 0.156 Uiso 1 1 calc R U . . .
C12 C 0.5635(5) -0.3139(5) 0.3629(3) 0.1101(15) Uani 1 1 d . . . . .
H12 H 0.516341 -0.351090 0.391197 0.132 Uiso 1 1 calc R U . . .
C13 C 0.3229(3) -0.1487(5) 0.4553(2) 0.0909(12) Uani 1 1 d . U . . .
C17 C 0.1645(5) -0.0831(5) 0.3867(3) 0.1116(15) Uani 1 1 d . U . . .
H17 H 0.150340 -0.079885 0.340519 0.134 Uiso 1 1 calc R U . A 1
C18 C 0.2745(4) -0.0926(4) 0.3978(2) 0.0941(12) Uani 1 1 d . U . . .
H18 H 0.318192 -0.058207 0.363527 0.113 Uiso 1 1 calc R U . . .
C19 C 0.4848(3) 0.1756(3) 0.12223(19) 0.0658(7) Uani 1 1 d . . . . .
H19 H 0.426902 0.145445 0.122700 0.079 Uiso 1 1 calc R U . . .
C20 C 0.6012(3) 0.1031(3) 0.1222(2) 0.0778(9) Uani 1 1 d . . . . .
H20 H 0.620689 0.025481 0.122095 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6869(3) 0.1456(3) 0.1224(3) 0.0933(12) Uani 1 1 d . . . . .
H21 H 0.764808 0.097215 0.124091 0.112 Uiso 1 1 calc R U . . .
C22 C 0.6574(4) 0.2599(4) 0.1199(4) 0.1113(17) Uani 1 1 d . . . . .
H22 H 0.716534 0.289258 0.117867 0.134 Uiso 1 1 calc R U . . .
C23 C 0.5417(3) 0.3325(3) 0.1204(3) 0.0926(13) Uani 1 1 d . . . . .
H23 H 0.523401 0.409985 0.120027 0.111 Uiso 1 1 calc R U . . .
C24 C 0.4522(3) 0.2913(2) 0.12157(16) 0.0584(6) Uani 1 1 d . . . . .
C25 C 0.2782(3) 0.5115(3) 0.1596(2) 0.0669(8) Uani 1 1 d . . . . .
C26 C 0.2299(5) 0.5261(3) 0.2312(2) 0.0904(11) Uani 1 1 d . . . . .
H26 H 0.205573 0.470700 0.259040 0.108 Uiso 1 1 calc R U . . .
C27 C 0.2178(5) 0.6233(4) 0.2615(3) 0.1085(15) Uani 1 1 d . . . . .
H27 H 0.186122 0.632381 0.309644 0.130 Uiso 1 1 calc R U . . .
C28 C 0.2524(5) 0.7060(4) 0.2204(3) 0.1038(15) Uani 1 1 d . . . . .
H28 H 0.246560 0.769792 0.241112 0.125 Uiso 1 1 calc R U . . .
C29 C 0.2949(4) 0.6949(3) 0.1500(3) 0.0940(13) Uani 1 1 d . . . . .
H29 H 0.314963 0.752708 0.122212 0.113 Uiso 1 1 calc R U . . .
C30 C 0.3093(3) 0.5977(3) 0.1183(2) 0.0796(10) Uani 1 1 d . . . . .
H30 H 0.339516 0.590610 0.069874 0.095 Uiso 1 1 calc R U . . .
C31 C 0.2848(3) 0.4256(2) 0.02990(17) 0.0581(6) Uani 1 1 d . . . . .
C32 C 0.1714(3) 0.4926(3) 0.0143(2) 0.0699(8) Uani 1 1 d . . . . .
H32 H 0.106763 0.513305 0.051252 0.084 Uiso 1 1 calc R U . . .
C33 C 0.1554(3) 0.5277(3) -0.0552(2) 0.0745(9) Uani 1 1 d . . . . .
H33 H 0.080114 0.572379 -0.064896 0.089 Uiso 1 1 calc R U . . .
C34 C 0.2504(3) 0.4972(3) -0.11059(19) 0.0728(8) Uani 1 1 d . . . . .
H34 H 0.238997 0.521278 -0.157466 0.087 Uiso 1 1 calc R U . . .
C35 C 0.3621(3) 0.4308(3) -0.09627(19) 0.0717(8) Uani 1 1 d . . . . .
H35 H 0.425984 0.410053 -0.133591 0.086 Uiso 1 1 calc R U . . .
C36 C 0.3795(3) 0.3951(3) -0.02661(18) 0.0634(7) Uani 1 1 d . . . . .
H36 H 0.455092 0.350244 -0.017440 0.076 Uiso 1 1 calc R U . . .
C37 C 0.0281(3) 0.1026(3) 0.19859(16) 0.0595(6) Uani 1 1 d . . . . .
C38 C -0.0597(3) 0.1756(4) 0.2454(2) 0.0839(10) Uani 1 1 d . . . . .
H38 H -0.066164 0.250601 0.244373 0.101 Uiso 1 1 calc R U . . .
C39 C -0.1377(5) 0.1352(5) 0.2940(3) 0.1139(17) Uani 1 1 d . . . . .
H39 H -0.196980 0.183589 0.325594 0.137 Uiso 1 1 calc R U . . .
C40 C -0.1282(4) 0.0234(5) 0.2957(3) 0.1088(16) Uani 1 1 d . . . . .
H40 H -0.180422 -0.002907 0.328930 0.131 Uiso 1 1 calc R U . . .
C41 C -0.0436(4) -0.0476(4) 0.2496(2) 0.0864(11) Uani 1 1 d . . . . .
H41 H -0.038402 -0.122168 0.250458 0.104 Uiso 1 1 calc R U . . .
C42 C 0.0356(3) -0.0088(3) 0.20076(19) 0.0693(8) Uani 1 1 d . . . . .
H42 H 0.094139 -0.057966 0.169251 0.083 Uiso 1 1 calc R U . . .
C43 C 0.2702(3) 0.0331(2) 0.13176(16) 0.0563(6) Uani 1 1 d . . . . .
C44 C 0.3160(3) -0.0135(3) 0.19439(18) 0.0644(7) Uani 1 1 d . . . . .
H44 H 0.271394 0.013032 0.237977 0.077 Uiso 1 1 calc R U . . .
C45 C 0.4258(3) -0.0981(3) 0.1930(2) 0.0744(9) Uani 1 1 d . . . . .
H45 H 0.454211 -0.128500 0.235450 0.089 Uiso 1 1 calc R U . . .
C46 C 0.4939(3) -0.1379(3) 0.1290(2) 0.0781(9) Uani 1 1 d . . . . .
H46 H 0.569158 -0.193467 0.127896 0.094 Uiso 1 1 calc R U . . .
C47 C 0.4495(3) -0.0949(3) 0.0668(2) 0.0790(9) Uani 1 1 d . . . . .
H47 H 0.494219 -0.122783 0.023549 0.095 Uiso 1 1 calc R U . . .
C48 C 0.3380(3) -0.0099(3) 0.06804(18) 0.0661(7) Uani 1 1 d . . . . .
H48 H 0.308878 0.018381 0.025558 0.079 Uiso 1 1 calc R U . . .
C49 C 0.0880(3) 0.1782(2) 0.05158(15) 0.0568(6) Uani 1 1 d . . . . .
C50 C 0.0016(4) 0.1433(4) 0.0379(2) 0.0796(10) Uani 1 1 d . . . . .
H50 H -0.033565 0.103410 0.073697 0.096 Uiso 1 1 calc R U . . .
C51 C -0.0329(5) 0.1666(4) -0.0277(2) 0.0977(13) Uani 1 1 d . . . . .
H51 H -0.091021 0.142160 -0.035819 0.117 Uiso 1 1 calc R U . . .
C52 C 0.0173(5) 0.2262(4) -0.0822(2) 0.0913(12) Uani 1 1 d . . . . .
H52 H -0.006152 0.241524 -0.126701 0.110 Uiso 1 1 calc R U . . .
C53 C 0.1017(4) 0.2617(4) -0.06927(19) 0.0888(11) Uani 1 1 d . . . . .
H53 H 0.135928 0.302088 -0.105281 0.107 Uiso 1 1 calc R U . . .
C54 C 0.1373(4) 0.2384(3) -0.00294(18) 0.0742(9) Uani 1 1 d . . . . .
H54 H 0.195023 0.263572 0.004979 0.089 Uiso 1 1 calc R U . . .
C55 C 0.2579(3) 0.1684(3) 0.42362(17) 0.0671(7) Uani 1 1 d . . . . .
C56 C 0.3453(3) 0.1505(3) 0.36354(18) 0.0733(9) Uani 1 1 d . . . . .
H56 H 0.424594 0.112290 0.368095 0.088 Uiso 1 1 calc R U . . .
C57 C 0.3152(3) 0.1888(3) 0.29750(18) 0.0699(8) Uani 1 1 d . . . . .
H57 H 0.376040 0.176129 0.258212 0.084 Uiso 1 1 calc R U . . .
C58 C 0.1198(3) 0.2622(4) 0.3438(2) 0.0847(11) Uani 1 1 d . . . . .
H58 H 0.041343 0.301024 0.337676 0.102 Uiso 1 1 calc R U . . .
C59 C 0.1424(3) 0.2275(4) 0.41221(19) 0.0847(11) Uani 1 1 d . . . . .
H59 H 0.080177 0.243719 0.450742 0.102 Uiso 1 1 calc R U . . .
Cl1 Cl -0.01914(7) 0.45237(8) 0.21067(5) 0.0789(2) Uani 1 1 d . . . . .
Cu1 Cu 0.16014(4) 0.30224(3) 0.18127(2) 0.05669(12) Uani 1 1 d . . . . .
N1 N 0.2039(2) 0.2434(2) 0.28583(14) 0.0673(6) Uani 1 1 d . . . . .
P1 P 0.46906(8) -0.15468(9) 0.46676(4) 0.0711(2) Uani 1 1 d . . . . .
P2 P 0.29504(6) 0.38013(6) 0.12334(4) 0.05587(17) Uani 1 1 d . . . . .
P3 P 0.13320(6) 0.15780(6) 0.13894(4) 0.05118(16) Uani 1 1 d . . . . .
Pd1 Pd 0.500000 0.000000 0.500000 0.06389(11) Uani 1 2 d S . P . .
Se1 Se 0.28789(3) 0.12057(4) 0.51763(2) 0.08172(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C14A C15A 1.38(2) . ?
C14A C13 1.455(17) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.25(3) . ?
C15A H15A 0.9300 . ?
C16A C17 1.26(2) . ?
C16A H16A 0.9300 . ?
C14B C15B 1.386(10) . ?
C14B C13 1.462(9) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.364(13) . ?
C15B H15B 0.9300 . ?
C16B C17 1.421(12) . ?
C16B H16B 0.9300 . ?
C1 C2 1.366(8) . ?
C1 C6 1.375(6) . ?
C1 P1 1.830(4) . ?
C2 C3 1.421(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.347(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.331(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.373(6) . ?
C7 C12 1.397(7) . ?
C7 P1 1.820(4) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.348(6) . ?
C13 P1 1.832(4) . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.379(4) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.360(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9300 . ?
C24 P2 1.835(3) . ?
C25 C26 1.386(6) . ?
C25 C30 1.392(5) . ?
C25 P2 1.833(3) . ?
C26 C27 1.392(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.350(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.393(4) . ?
C31 C32 1.405(4) . ?
C31 P2 1.820(3) . ?
C32 C33 1.375(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.386(5) . ?
C37 C42 1.389(5) . ?
C37 P3 1.826(3) . ?
C38 C39 1.388(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.351(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.383(4) . ?
C43 C44 1.394(4) . ?
C43 P3 1.829(3) . ?
C44 C45 1.375(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.377(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.392(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.384(5) . ?
C49 C54 1.385(4) . ?
C49 P3 1.829(3) . ?
C50 C51 1.369(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.385(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.359(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.389(5) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.384(5) . ?
C55 C59 1.385(5) . ?
C55 Se1 1.887(3) . ?
C56 C57 1.366(5) . ?
C56 H56 0.9300 . ?
C57 N1 1.334(4) . ?
C57 H57 0.9300 . ?
C58 N1 1.333(5) . ?
C58 C59 1.374(5) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
Cl1 Cu1 2.3400(9) . ?
Cu1 N1 2.145(3) . ?
Cu1 P2 2.2727(8) . ?
Cu1 P3 2.2779(8) . ?
P1 Pd1 2.3456(10) . ?
Pd1 Se1 2.4630(4) . ?
Pd1 Se1 2.4630(4) 2_656 ?

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
C15A C14A C13 120.4(15) . . ?
C15A C14A H14A 119.8 . . ?
C13 C14A H14A 119.8 . . ?
C16A C15A C14A 123.1(18) . . ?
C16A C15A H15A 118.4 . . ?
C14A C15A H15A 118.4 . . ?
C17 C16A C15A 117.9(19) . . ?
C17 C16A H16A 121.0 . . ?
C15A C16A H16A 121.0 . . ?
C15B C14B C13 117.9(7) . . ?
C15B C14B H14B 121.1 . . ?
C13 C14B H14B 121.1 . . ?
C16B C15B C14B 120.9(8) . . ?
C16B C15B H15B 119.5 . . ?
C14B C15B H15B 119.5 . . ?
C15B C16B C17 121.5(7) . . ?
C15B C16B H16B 119.2 . . ?
C17 C16B H16B 119.2 . . ?
C2 C1 C6 118.3(5) . . ?
C2 C1 P1 125.1(4) . . ?
C6 C1 P1 116.5(4) . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 121.6(8) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 121.4(6) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C12 118.4(4) . . ?
C8 C7 P1 120.7(3) . . ?
C12 C7 P1 120.8(3) . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 121.2(5) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C18 C13 C14A 102.1(10) . . ?
C18 C13 C14B 117.4(5) . . ?
C18 C13 P1 121.1(3) . . ?
C14A C13 P1 120.3(8) . . ?
C14B C13 P1 119.4(4) . . ?
C16A C17 C18 119.6(11) . . ?
C18 C17 C16B 116.2(6) . . ?
C16A C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 123.9(4) . . ?
C13 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
C24 C19 C20 122.0(3) . . ?
C24 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 119.3(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 121.1(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 116.9(3) . . ?
C19 C24 P2 118.7(2) . . ?
C23 C24 P2 124.4(3) . . ?
C26 C25 C30 118.8(3) . . ?
C26 C25 P2 118.2(3) . . ?
C30 C25 P2 123.0(3) . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 119.7(4) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C36 C31 C32 118.4(3) . . ?
C36 C31 P2 124.8(2) . . ?
C32 C31 P2 116.7(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C42 119.5(3) . . ?
C38 C37 P3 117.3(3) . . ?
C42 C37 P3 123.1(2) . . ?
C37 C38 C39 119.0(4) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 120.6(4) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C48 C43 C44 117.8(3) . . ?
C48 C43 P3 124.6(2) . . ?
C44 C43 P3 117.2(2) . . ?
C45 C44 C43 121.3(3) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.5(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.7(3) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C54 117.8(3) . . ?
C50 C49 P3 123.8(2) . . ?
C54 C49 P3 118.3(2) . . ?
C51 C50 C49 121.0(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 121.0(4) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C53 C52 C51 118.7(4) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C49 C54 C53 120.8(3) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C59 116.3(3) . . ?
C56 C55 Se1 124.1(3) . . ?
C59 C55 Se1 119.6(2) . . ?
C57 C56 C55 120.0(3) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
N1 C57 C56 124.1(3) . . ?
N1 C57 H57 117.9 . . ?
C56 C57 H57 117.9 . . ?
N1 C58 C59 123.8(3) . . ?
N1 C58 H58 118.1 . . ?
C59 C58 H58 118.1 . . ?
C58 C59 C55 119.9(3) . . ?
C58 C59 H59 120.0 . . ?
C55 C59 H59 120.0 . . ?
N1 Cu1 P2 106.46(8) . . ?
N1 Cu1 P3 106.25(8) . . ?
P2 Cu1 P3 122.85(3) . . ?
N1 Cu1 Cl1 99.90(8) . . ?
P2 Cu1 Cl1 106.71(4) . . ?
P3 Cu1 Cl1 112.11(3) . . ?
C58 N1 C57 115.9(3) . . ?
C58 N1 Cu1 121.1(2) . . ?
C57 N1 Cu1 123.0(2) . . ?
C7 P1 C1 108.0(2) . . ?
C7 P1 C13 101.06(18) . . ?
C1 P1 C13 102.9(2) . . ?
C7 P1 Pd1 115.02(14) . . ?
C1 P1 Pd1 105.87(15) . . ?
C13 P1 Pd1 122.77(17) . . ?
C31 P2 C25 101.75(15) . . ?
C31 P2 C24 103.92(14) . . ?
C25 P2 C24 104.72(14) . . ?
C31 P2 Cu1 114.93(9) . . ?
C25 P2 Cu1 113.44(12) . . ?
C24 P2 Cu1 116.45(9) . . ?
C37 P3 C49 104.38(13) . . ?
C37 P3 C43 101.99(13) . . ?
C49 P3 C43 104.28(13) . . ?
C37 P3 Cu1 114.48(11) . . ?
C49 P3 Cu1 119.32(10) . . ?
C43 P3 Cu1 110.56(9) . . ?
P1 Pd1 P1 180.0 2_656 . ?
P1 Pd1 Se1 85.51(2) 2_656 . ?
P1 Pd1 Se1 94.49(2) . . ?
P1 Pd1 Se1 94.49(2) 2_656 2_656 ?
P1 Pd1 Se1 85.51(2) . 2_656 ?
Se1 Pd1 Se1 180.0 . 2_656 ?
C55 Se1 Pd1 103.37(10) . . ?

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
C13 C14A C15A C16A -14(5) . . . . ?
C14A C15A C16A C17 -2(5) . . . . ?
C13 C14B C15B C16B 5.2(18) . . . . ?
C14B C15B C16B C17 -2(2) . . . . ?
C6 C1 C2 C3 4.6(11) . . . . ?
P1 C1 C2 C3 -179.9(7) . . . . ?
C1 C2 C3 C4 -1.5(15) . . . . ?
C2 C3 C4 C5 -1.4(16) . . . . ?
C3 C4 C5 C6 1.1(14) . . . . ?
C2 C1 C6 C5 -5.1(9) . . . . ?
P1 C1 C6 C5 179.0(5) . . . . ?
C4 C5 C6 C1 2.2(11) . . . . ?
C12 C7 C8 C9 -2.7(6) . . . . ?
P1 C7 C8 C9 178.6(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
C9 C10 C11 C12 -0.8(10) . . . . ?
C10 C11 C12 C7 -1.9(10) . . . . ?
C8 C7 C12 C11 3.6(8) . . . . ?
P1 C7 C12 C11 -177.7(5) . . . . ?
C15A C14A C13 C18 32(3) . . . . ?
C15A C14A C13 P1 169(2) . . . . ?
C15B C14B C13 C18 -12.7(12) . . . . ?
C15B C14B C13 P1 -176.1(8) . . . . ?
C15A C16A C17 C18 -6(3) . . . . ?
C15B C16B C17 C18 6.4(15) . . . . ?
C14A C13 C18 C17 -41.7(13) . . . . ?
C14B C13 C18 C17 18.2(9) . . . . ?
P1 C13 C18 C17 -178.7(5) . . . . ?
C16A C17 C18 C13 32.7(17) . . . . ?
C16B C17 C18 C13 -15.0(10) . . . . ?
C24 C19 C20 C21 0.8(6) . . . . ?
C19 C20 C21 C22 -2.3(8) . . . . ?
C20 C21 C22 C23 2.8(9) . . . . ?
C21 C22 C23 C24 -1.7(9) . . . . ?
C20 C19 C24 C23 0.4(6) . . . . ?
C20 C19 C24 P2 -178.9(3) . . . . ?
C22 C23 C24 C19 0.1(7) . . . . ?
C22 C23 C24 P2 179.3(4) . . . . ?
C30 C25 C26 C27 -2.7(6) . . . . ?
P2 C25 C26 C27 178.6(4) . . . . ?
C25 C26 C27 C28 0.7(8) . . . . ?
C26 C27 C28 C29 2.1(8) . . . . ?
C27 C28 C29 C30 -2.8(8) . . . . ?
C26 C25 C30 C29 2.0(6) . . . . ?
P2 C25 C30 C29 -179.4(3) . . . . ?
C28 C29 C30 C25 0.7(6) . . . . ?
C36 C31 C32 C33 -0.7(5) . . . . ?
P2 C31 C32 C33 -178.1(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 C35 C36 C31 -0.1(5) . . . . ?
C32 C31 C36 C35 0.5(5) . . . . ?
P2 C31 C36 C35 177.8(2) . . . . ?
C42 C37 C38 C39 0.5(6) . . . . ?
P3 C37 C38 C39 -176.9(4) . . . . ?
C37 C38 C39 C40 0.1(8) . . . . ?
C38 C39 C40 C41 -0.8(9) . . . . ?
C39 C40 C41 C42 1.0(8) . . . . ?
C38 C37 C42 C41 -0.3(5) . . . . ?
P3 C37 C42 C41 177.0(3) . . . . ?
C40 C41 C42 C37 -0.5(6) . . . . ?
C48 C43 C44 C45 1.1(5) . . . . ?
P3 C43 C44 C45 -171.7(3) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C44 C45 C46 C47 -2.0(5) . . . . ?
C45 C46 C47 C48 1.6(6) . . . . ?
C44 C43 C48 C47 -1.6(5) . . . . ?
P3 C43 C48 C47 170.7(3) . . . . ?
C46 C47 C48 C43 0.2(5) . . . . ?
C54 C49 C50 C51 0.7(6) . . . . ?
P3 C49 C50 C51 176.3(4) . . . . ?
C49 C50 C51 C52 -0.2(7) . . . . ?
C50 C51 C52 C53 -0.3(8) . . . . ?
C51 C52 C53 C54 0.3(7) . . . . ?
C50 C49 C54 C53 -0.6(6) . . . . ?
P3 C49 C54 C53 -176.6(3) . . . . ?
C52 C53 C54 C49 0.2(7) . . . . ?
C59 C55 C56 C57 -1.0(6) . . . . ?
Se1 C55 C56 C57 -179.6(3) . . . . ?
C55 C56 C57 N1 -0.6(6) . . . . ?
N1 C58 C59 C55 -0.7(7) . . . . ?
C56 C55 C59 C58 1.6(6) . . . . ?
Se1 C55 C59 C58 -179.7(4) . . . . ?
C59 C58 N1 C57 -1.0(7) . . . . ?
C59 C58 N1 Cu1 -179.4(4) . . . . ?
C56 C57 N1 C58 1.6(6) . . . . ?
C56 C57 N1 Cu1 -180.0(3) . . . . ?
C8 C7 P1 C1 -128.7(3) . . . . ?
C12 C7 P1 C1 52.6(4) . . . . ?
C8 C7 P1 C13 123.6(3) . . . . ?
C12 C7 P1 C13 -55.0(4) . . . . ?
C8 C7 P1 Pd1 -10.8(4) . . . . ?
C12 C7 P1 Pd1 170.5(4) . . . . ?
C2 C1 P1 C7 5.6(6) . . . . ?
C6 C1 P1 C7 -178.9(4) . . . . ?
C2 C1 P1 C13 111.9(6) . . . . ?
C6 C1 P1 C13 -72.5(4) . . . . ?
C2 C1 P1 Pd1 -118.1(5) . . . . ?
C6 C1 P1 Pd1 57.4(4) . . . . ?
C18 C13 P1 C7 -55.5(5) . . . . ?
C14A C13 P1 C7 175.1(15) . . . . ?
C14B C13 P1 C7 107.3(6) . . . . ?
C18 C13 P1 C1 -167.0(4) . . . . ?
C14A C13 P1 C1 63.5(15) . . . . ?
C14B C13 P1 C1 -4.3(6) . . . . ?
C18 C13 P1 Pd1 74.2(4) . . . . ?
C14A C13 P1 Pd1 -55.2(15) . . . . ?
C14B C13 P1 Pd1 -123.0(6) . . . . ?
C36 C31 P2 C25 108.9(3) . . . . ?
C32 C31 P2 C25 -73.8(3) . . . . ?
C36 C31 P2 C24 0.3(3) . . . . ?
C32 C31 P2 C24 177.6(2) . . . . ?
C36 C31 P2 Cu1 -128.1(2) . . . . ?
C32 C31 P2 Cu1 49.2(3) . . . . ?
C26 C25 P2 C31 152.0(3) . . . . ?
C30 C25 P2 C31 -26.7(3) . . . . ?
C26 C25 P2 C24 -100.0(3) . . . . ?
C30 C25 P2 C24 81.3(3) . . . . ?
C26 C25 P2 Cu1 28.0(3) . . . . ?
C30 C25 P2 Cu1 -150.7(3) . . . . ?
C19 C24 P2 C31 -97.0(3) . . . . ?
C23 C24 P2 C31 83.8(4) . . . . ?
C19 C24 P2 C25 156.6(3) . . . . ?
C23 C24 P2 C25 -22.6(4) . . . . ?
C19 C24 P2 Cu1 30.5(3) . . . . ?
C23 C24 P2 Cu1 -148.8(3) . . . . ?
C38 C37 P3 C49 -105.7(3) . . . . ?
C42 C37 P3 C49 77.0(3) . . . . ?
C38 C37 P3 C43 146.0(3) . . . . ?
C42 C37 P3 C43 -31.3(3) . . . . ?
C38 C37 P3 Cu1 26.6(3) . . . . ?
C42 C37 P3 Cu1 -150.8(2) . . . . ?
C50 C49 P3 C37 -7.0(3) . . . . ?
C54 C49 P3 C37 168.6(3) . . . . ?
C50 C49 P3 C43 99.6(3) . . . . ?
C54 C49 P3 C43 -84.7(3) . . . . ?
C50 C49 P3 Cu1 -136.4(3) . . . . ?
C54 C49 P3 Cu1 39.2(3) . . . . ?
C48 C43 P3 C37 125.7(3) . . . . ?
C44 C43 P3 C37 -61.9(3) . . . . ?
C48 C43 P3 C49 17.3(3) . . . . ?
C44 C43 P3 C49 -170.4(2) . . . . ?
C48 C43 P3 Cu1 -112.1(3) . . . . ?
C44 C43 P3 Cu1 60.2(2) . . . . ?
C56 C55 Se1 Pd1 -9.3(4) . . . . ?
C59 C55 Se1 Pd1 172.2(3) . . . . ?

_refine_diff_density_max         0.944
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.061

