# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_195_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2qgx6b
_database_code_depnum_ccdc_archive 'CCDC 2516772'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d6gc00831c 2026
loop_
_audit_author_name
_audit_author_address
'Yaxu Liu'
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_ALERT_2_B           
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check 
RESPONSE: The water is trapped by the pyrrol. One hydrogen is involde in a 
hydrogen bond with the guest
PROBLEM: D-H Bond Without Acceptor  O005     --H00B     .     Please Check 
RESPONSE: The water is trapped by the pyrrol. One hydrogen is involde in a 
hydrogen bond with the guest
PROBLEM: D-H Bond Without Acceptor  O2       --H2A      .     Please Check 
RESPONSE: The water is trapped by the pyrrol. One hydrogen is involde in a 
hydrogen bond with the guest
PROBLEM: D-H Bond Without Acceptor  O2       --H2B      .     Please Check  
RESPONSE: The water is trapped by the pyrrol. One hydrogen is involde in a 
hydrogen bond with the guest
;
# end Validation Reply Form

_audit_creation_date             2025-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H78 Cl2 N2 O Pd, 2(H2 O)'
_chemical_formula_sum            'C103 H82 Cl2 N2 O3 Pd'
_chemical_formula_weight         1573.00
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.3042(2)
_cell_length_b                   25.7788(2)
_cell_length_c                   29.4625(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16180.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23986
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.3270
_cell_measurement_theta_min      2.2600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6544
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58098
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.521
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -162.00 -91.00   0.50    1.50    -- -103.57-116.00 -75.00  142
  2  ω   -155.00 -94.00   0.50    1.50    -- -103.57 -12.00  80.00  122
  3  ω    -68.00 -41.00   0.50    1.50    -- -103.57  61.00 -30.00   54
  4  ω    -18.00  25.00   0.50    0.38    --  -45.61  12.00-107.00   86
  5  ω    -22.00  22.00   0.50    0.38    --   45.61 -12.00  80.00   88
  6  ω    -20.00  27.00   0.50    0.38    --   45.61 -19.00   0.00   94
  7  ω     36.00  70.00   0.50    1.50    --  103.57 -61.00  60.00   68
  8  ω    145.00 172.00   0.50    1.50    --  103.57  45.00 -90.00   54
  9  ω     80.00 105.00   0.50    1.50    --  103.57 -95.00 -30.00   50
 10  ω     39.00 106.00   0.50    1.50    --  103.57-125.00  60.00  134
 11  ω     32.00 116.00   0.50    1.50    --  103.57-142.00-149.00  168
 12  ω     51.00  99.00   0.50    0.38    --   45.61-142.00-149.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112857000
_diffrn_orient_matrix_UB_12      0.0502291000
_diffrn_orient_matrix_UB_13      -0.0268895000
_diffrn_orient_matrix_UB_21      0.0028794000
_diffrn_orient_matrix_UB_22      -0.0309003000
_diffrn_orient_matrix_UB_23      -0.0447217000
_diffrn_orient_matrix_UB_31      -0.0715117000
_diffrn_orient_matrix_UB_32      -0.0092435000
_diffrn_orient_matrix_UB_33      0.0025489000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13284
_reflns_number_total             16268
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.042
_refine_diff_density_min         -2.141
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         16268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1856P)²+15.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2434
_refine_ls_wR_factor_ref         0.2563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
2.b Rotating group:
 O005(H00A,H00B)
2.c Ternary CH refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00R(H00R), C00Z(H00Z), C012(H012), C016(H016)
2.d Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00L(H00L), C00M(H00M), C00O(H00O), C00X(H00X), C013(H013),
 C014(H014), C015(H015), C017(H017), C01C(H01C), C01E(H01E), C01F(H01F),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02B(H02B), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H),
 C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N),
 C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T),
 C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z),
 C030(H030), C031(H031), C032(H032), C033(H033)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd01 Pd 0.58632(2) 0.54833(2) 0.43372(2) 0.02880(14) Uani 1 1 d . . . . .
Cl1 Cl 0.57965(5) 0.53057(4) 0.50940(3) 0.0357(2) Uani 1 1 d . . . . .
Cl Cl 0.59115(5) 0.56569(5) 0.35823(4) 0.0453(3) Uani 1 1 d . . . . .
O005 O 0.48728(15) 0.54601(13) 0.42701(12) 0.0408(8) Uani 1 1 d . . . . .
H00A H 0.4594 0.5366 0.4476 0.061 Uiso 1 1 d R U . . .
H00B H 0.4645 0.5543 0.4030 0.061 Uiso 1 1 d R U . . .
N006 N 0.70730(15) 0.58983(12) 0.46660(11) 0.0275(6) Uani 1 1 d . . . . .
N008 N 0.72111(15) 0.52049(12) 0.42436(11) 0.0271(6) Uani 1 1 d . . . . .
C009 C 0.67688(19) 0.55344(14) 0.44131(14) 0.0273(8) Uani 1 1 d . . . . .
C00A C 0.8757(2) 0.56399(17) 0.46352(15) 0.0358(9) Uani 1 1 d . . . . .
C00B C 0.8467(2) 0.52255(17) 0.43864(15) 0.0337(9) Uani 1 1 d . . . . .
C00C C 0.68638(19) 0.62611(14) 0.54197(14) 0.0306(8) Uani 1 1 d . . . . .
C00D C 0.77099(18) 0.57975(15) 0.46490(14) 0.0299(8) Uani 1 1 d . . . . .
C00E C 0.71145(18) 0.47760(15) 0.39334(13) 0.0289(8) Uani 1 1 d . . . . .
C00F C 0.68408(19) 0.38846(15) 0.38112(14) 0.0311(8) Uani 1 1 d . . . . .
H00F H 0.6684 0.3563 0.3921 0.037 Uiso 1 1 calc R U . . .
C00G C 0.72647(19) 0.48362(15) 0.34768(14) 0.0304(8) Uani 1 1 d . . . . .
C00H C 0.8314(2) 0.60061(16) 0.48030(14) 0.0325(8) Uani 1 1 d . . . . .
C00I C 0.6526(2) 0.68117(16) 0.42248(14) 0.0350(9) Uani 1 1 d . . . . .
H00I H 0.6347 0.6473 0.4121 0.042 Uiso 1 1 calc R U . . .
C00J C 0.6756(2) 0.42284(15) 0.46154(13) 0.0313(8) Uani 1 1 d . . . . .
H00J H 0.6559 0.4558 0.4724 0.038 Uiso 1 1 calc R U . . .
C00K C 0.7004(2) 0.39280(16) 0.33573(14) 0.0337(8) Uani 1 1 d . . . . .
C00L C 0.6718(2) 0.66952(16) 0.56807(14) 0.0345(9) Uani 1 1 d . . . . .
H00L H 0.6743 0.6672 0.6002 0.041 Uiso 1 1 calc R U . . .
C00M C 0.5994(2) 0.57729(17) 0.60668(15) 0.0356(9) Uani 1 1 d . . . . .
H00M H 0.5856 0.6033 0.5862 0.043 Uiso 1 1 calc R U . . .
C00N C 0.6536(2) 0.71640(16) 0.54836(14) 0.0347(9) Uani 1 1 d . . . . .
C00O C 0.6036(2) 0.28884(18) 0.48424(18) 0.0461(11) Uani 1 1 d . . . . .
H00O H 0.6172 0.2541 0.4883 0.055 Uiso 1 1 calc R U . . .
C00P C 0.68220(18) 0.63108(14) 0.49483(13) 0.0285(8) Uani 1 1 d . . . . .
C00Q C 0.6284(2) 0.37934(16) 0.47004(13) 0.0317(8) Uani 1 1 d . . . . .
C00R C 0.7069(2) 0.57661(15) 0.56645(13) 0.0306(8) Uani 1 1 d . . . . .
H00R H 0.7076 0.5484 0.5431 0.037 Uiso 1 1 calc R U . . .
C00S C 0.7739(2) 0.58013(16) 0.58602(14) 0.0338(8) Uani 1 1 d . . . . .
C00T C 0.6610(2) 0.67658(15) 0.47385(14) 0.0310(8) Uani 1 1 d . . . . .
C00U C 0.6604(2) 0.55920(15) 0.60367(13) 0.0313(8) Uani 1 1 d . . . . .
C00V C 0.7527(2) 0.33954(16) 0.27556(14) 0.0352(9) Uani 1 1 d . . . . .
C00W C 0.7128(2) 0.68900(16) 0.39600(15) 0.0381(9) Uani 1 1 d . . . . .
C00X C 0.7616(2) 0.36580(17) 0.23506(14) 0.0375(9) Uani 1 1 d . . . . .
H00X H 0.7286 0.3861 0.2227 0.045 Uiso 1 1 calc R U . . .
C00Y C 0.7351(2) 0.41454(17) 0.48947(16) 0.0408(10) Uani 1 1 d . . . . .
C00Z C 0.6934(2) 0.34633(15) 0.30413(14) 0.0353(9) Uani 1 1 d . . . . .
H00Z H 0.6903 0.3150 0.3240 0.042 Uiso 1 1 calc R U . . .
C010 C 0.69000(18) 0.42992(14) 0.41111(13) 0.0273(7) Uani 1 1 d . . . . .
C011 C 0.7806(2) 0.53613(16) 0.43965(14) 0.0310(8) Uani 1 1 d . . . . .
C012 C 0.7492(2) 0.53456(16) 0.32672(14) 0.0357(9) Uani 1 1 d . . . . .
H012 H 0.7341 0.5631 0.3469 0.043 Uiso 1 1 calc R U . . .
C013 C 0.6471(2) 0.32812(17) 0.47666(16) 0.0408(10) Uani 1 1 d . . . . .
H013 H 0.6906 0.3198 0.4760 0.049 Uiso 1 1 calc R U . . .
C014 C 0.6470(2) 0.71891(15) 0.50200(14) 0.0345(9) Uani 1 1 d . . . . .
H014 H 0.6325 0.7502 0.4886 0.041 Uiso 1 1 calc R U . . .
C015 C 0.5639(2) 0.39073(18) 0.47180(16) 0.0412(10) Uani 1 1 d . . . . .
H015 H 0.5499 0.4253 0.4674 0.049 Uiso 1 1 calc R U . . .
C016 C 0.6450(2) 0.76429(16) 0.57812(15) 0.0380(9) Uani 1 1 d . . . . .
H016 H 0.6397 0.7945 0.5572 0.046 Uiso 1 1 calc R U . . .
C017 C 0.8185(2) 0.3625(2) 0.21254(17) 0.0467(11) Uani 1 1 d . . . . .
H017 H 0.8249 0.3817 0.1854 0.056 Uiso 1 1 calc R U . . .
C018 C 0.9396(2) 0.5680(2) 0.47111(17) 0.0434(10) Uani 1 1 d . . . . .
C019 C 0.6044(2) 0.72262(19) 0.41002(15) 0.0394(10) Uani 1 1 d . . . . .
C01A C 0.7214(3) 0.54490(17) 0.27928(16) 0.0422(11) Uani 1 1 d . . . . .
C01B C 0.7060(3) 0.77321(17) 0.60414(18) 0.0481(12) Uani 1 1 d . . . . .
C01C C 0.7668(2) 0.70987(19) 0.41429(17) 0.0447(10) Uani 1 1 d . . . . .
H01C H 0.7684 0.7176 0.4458 0.054 Uiso 1 1 calc R U . . .
C01D C 0.6329(2) 0.34828(17) 0.27637(14) 0.0369(9) Uani 1 1 d . . . . .
C01E C 0.7219(2) 0.44005(17) 0.31962(14) 0.0365(9) Uani 1 1 d . . . . .
H01E H 0.7338 0.4429 0.2886 0.044 Uiso 1 1 calc R U . . .
C01F C 0.8843(2) 0.48420(18) 0.42132(17) 0.0406(10) Uani 1 1 d . . . . .
H01F H 0.8668 0.4563 0.4045 0.049 Uiso 1 1 calc R U . . .
C01G C 0.8212(2) 0.53737(19) 0.32655(17) 0.0440(10) Uani 1 1 d . . . . .
C01H C 0.7920(2) 0.6178(2) 0.61718(16) 0.0457(11) Uani 1 1 d . . . . .
H01H H 0.7633 0.6445 0.6253 0.055 Uiso 1 1 calc R U . . .
C01I C 0.8521(2) 0.64230(17) 0.50508(15) 0.0378(9) Uani 1 1 d . . . . .
H01I H 0.8236 0.6673 0.5167 0.045 Uiso 1 1 calc R U . . .
C01J C 0.5400(2) 0.3007(2) 0.48590(18) 0.0478(11) Uani 1 1 d . . . . .
H01J H 0.5099 0.2742 0.4911 0.057 Uiso 1 1 calc R U . . .
C01K C 0.9178(2) 0.6467(2) 0.51267(19) 0.0456(11) Uani 1 1 d . . . . .
H01K H 0.9330 0.6755 0.5295 0.055 Uiso 1 1 calc R U . . .
C01L C 0.7121(3) 0.67742(18) 0.34930(16) 0.0444(11) Uani 1 1 d . . . . .
H01L H 0.6757 0.6626 0.3361 0.053 Uiso 1 1 calc R U . . .
C01M C 0.6794(3) 0.52083(19) 0.63440(17) 0.0466(11) Uani 1 1 d . . . . .
H01M H 0.7211 0.5080 0.6334 0.056 Uiso 1 1 calc R U . . .
C01N C 0.8173(2) 0.54257(18) 0.57467(18) 0.0413(10) Uani 1 1 d . . . . .
H01N H 0.8066 0.5171 0.5527 0.050 Uiso 1 1 calc R U . . .
C01O C 0.9601(2) 0.6110(2) 0.49672(19) 0.0487(12) Uani 1 1 d . . . . .
H01O H 1.0035 0.6154 0.5030 0.058 Uiso 1 1 calc R U . . .
C01P C 0.8194(3) 0.7198(2) 0.3871(2) 0.0525(12) Uani 1 1 d . . . . .
H01P H 0.8562 0.7343 0.4001 0.063 Uiso 1 1 calc R U . . .
C01Q C 0.5207(2) 0.35149(19) 0.47996(18) 0.0452(11) Uani 1 1 d . . . . .
H01Q H 0.4773 0.3596 0.4815 0.054 Uiso 1 1 calc R U . . .
C01R C 0.8174(3) 0.7084(2) 0.3409(2) 0.0559(14) Uani 1 1 d . . . . .
H01R H 0.8527 0.7151 0.3221 0.067 Uiso 1 1 calc R U . . .
C01S C 0.7636(3) 0.6874(2) 0.32267(18) 0.0540(14) Uani 1 1 d . . . . .
H01S H 0.7621 0.6796 0.2912 0.065 Uiso 1 1 calc R U . . .
C01T C 0.5574(2) 0.5581(2) 0.63930(16) 0.0435(10) Uani 1 1 d . . . . .
H01T H 0.5157 0.5711 0.6406 0.052 Uiso 1 1 calc R U . . .
C01U C 0.8011(2) 0.30863(19) 0.29151(18) 0.0459(11) Uani 1 1 d . . . . .
H01U H 0.7955 0.2901 0.3191 0.055 Uiso 1 1 calc R U . . .
C01V C 0.7901(2) 0.3941(2) 0.4705(2) 0.0544(13) Uani 1 1 d . . . . .
H01V H 0.7917 0.3861 0.4390 0.065 Uiso 1 1 calc R U . . .
C01W C 0.6214(3) 0.77337(19) 0.40088(16) 0.0463(11) Uani 1 1 d . . . . .
H01W H 0.6645 0.7828 0.4013 0.056 Uiso 1 1 calc R U . . .
C01X C 0.9498(2) 0.4872(2) 0.4290(2) 0.0517(13) Uani 1 1 d . . . . .
H01X H 0.9759 0.4605 0.4174 0.062 Uiso 1 1 calc R U . . .
C01Y C 0.5760(3) 0.8110(2) 0.39104(19) 0.0581(15) Uani 1 1 d . . . . .
H01Y H 0.5887 0.8455 0.3844 0.070 Uiso 1 1 calc R U . . .
C01Z C 0.9773(2) 0.5275(2) 0.4529(2) 0.0522(12) Uani 1 1 d . . . . .
H01Z H 1.0216 0.5281 0.4571 0.063 Uiso 1 1 calc R U . . .
C020 C 0.8659(2) 0.3316(2) 0.2292(2) 0.0552(13) Uani 1 1 d . . . . .
H020 H 0.9047 0.3291 0.2136 0.066 Uiso 1 1 calc R U . . .
C021 C 0.8764(2) 0.5414(2) 0.5949(2) 0.0519(12) Uani 1 1 d . . . . .
H021 H 0.9053 0.5148 0.5870 0.062 Uiso 1 1 calc R U . . .
C022 C 0.8511(3) 0.5792(2) 0.34716(19) 0.0508(12) Uani 1 1 d . . . . .
H022 H 0.8269 0.6047 0.3624 0.061 Uiso 1 1 calc R U . . .
C023 C 0.5634(3) 0.3052(2) 0.22350(18) 0.0553(14) Uani 1 1 d . . . . .
H023 H 0.5542 0.2761 0.2048 0.066 Uiso 1 1 calc R U . . .
C024 C 0.7542(3) 0.57564(19) 0.24829(17) 0.0515(13) Uani 1 1 d . . . . .
H024 H 0.7945 0.5886 0.2562 0.062 Uiso 1 1 calc R U . . .
C025 C 0.5908(2) 0.3878(2) 0.27849(19) 0.0503(12) Uani 1 1 d . . . . .
H025 H 0.5993 0.4166 0.2976 0.060 Uiso 1 1 calc R U . . .
C026 C 0.5411(3) 0.7097(2) 0.40969(19) 0.0551(13) Uani 1 1 d . . . . .
H026 H 0.5282 0.6752 0.4160 0.066 Uiso 1 1 calc R U . . .
C027 C 0.5150(3) 0.7989(3) 0.39095(19) 0.0672(18) Uani 1 1 d . . . . .
H027 H 0.4845 0.8248 0.3848 0.081 Uiso 1 1 calc R U . . .
C028 C 0.6626(3) 0.5275(2) 0.26632(17) 0.0493(12) Uani 1 1 d . . . . .
H028 H 0.6387 0.5075 0.2871 0.059 Uiso 1 1 calc R U . . .
C029 C 0.6178(2) 0.30569(19) 0.24874(17) 0.0439(10) Uani 1 1 d . . . . .
H029 H 0.6454 0.2768 0.2474 0.053 Uiso 1 1 calc R U . . .
C02A C 0.5357(3) 0.3870(3) 0.2533(2) 0.0654(16) Uani 1 1 d . . . . .
H02A H 0.5069 0.4150 0.2556 0.078 Uiso 1 1 calc R U . . .
C02B C 0.7326(3) 0.4256(2) 0.53566(19) 0.0615(16) Uani 1 1 d . . . . .
H02B H 0.6953 0.4390 0.5489 0.074 Uiso 1 1 calc R U . . .
C02C C 0.5874(2) 0.7629(2) 0.60833(19) 0.0499(13) Uani 1 1 d . . . . .
C02D C 0.6378(3) 0.5015(2) 0.6662(2) 0.0601(14) Uani 1 1 d . . . . .
H02D H 0.6513 0.4748 0.6862 0.072 Uiso 1 1 calc R U . . .
C02E C 0.8576(3) 0.5002(3) 0.3048(2) 0.0609(14) Uani 1 1 d . . . . .
H02E H 0.8387 0.4714 0.2901 0.073 Uiso 1 1 calc R U . . .
C02F C 0.5227(3) 0.3456(3) 0.22507(19) 0.0597(15) Uani 1 1 d . . . . .
H02F H 0.4858 0.3454 0.2070 0.072 Uiso 1 1 calc R U . . .
C02G C 0.4965(3) 0.7481(3) 0.3999(2) 0.0723(19) Uani 1 1 d . . . . .
H02G H 0.4532 0.7395 0.3994 0.087 Uiso 1 1 calc R U . . .
C02H C 0.8507(2) 0.6171(3) 0.63641(19) 0.0547(13) Uani 1 1 d . . . . .
H02H H 0.8624 0.6436 0.6571 0.066 Uiso 1 1 calc R U . . .
C02I C 0.5767(3) 0.5201(2) 0.66973(19) 0.0552(13) Uani 1 1 d . . . . .
H02I H 0.5490 0.5073 0.6923 0.066 Uiso 1 1 calc R U . . .
C02J C 0.8933(2) 0.5781(2) 0.62605(19) 0.0535(13) Uani 1 1 d . . . . .
H02J H 0.9333 0.5770 0.6403 0.064 Uiso 1 1 calc R U . . .
C02K C 0.7579(3) 0.7928(3) 0.5811(3) 0.0663(16) Uani 1 1 d . . . . .
H02K H 0.7539 0.8021 0.5501 0.080 Uiso 1 1 calc R U . . .
C02L C 0.6706(4) 0.5684(3) 0.1936(2) 0.0684(17) Uani 1 1 d . . . . .
H02L H 0.6535 0.5758 0.1645 0.082 Uiso 1 1 calc R U . . .
C02M C 0.6375(3) 0.5383(3) 0.2240(2) 0.0630(15) Uani 1 1 d . . . . .
H02M H 0.5975 0.5250 0.2159 0.076 Uiso 1 1 calc R U . . .
C02N C 0.8565(3) 0.3041(2) 0.2689(2) 0.0592(14) Uani 1 1 d . . . . .
H02N H 0.8886 0.2821 0.2804 0.071 Uiso 1 1 calc R U . . .
C02O C 0.8424(3) 0.3856(2) 0.4978(3) 0.072(2) Uani 1 1 d . . . . .
H02O H 0.8794 0.3712 0.4849 0.086 Uiso 1 1 calc R U . . .
C02P C 0.7122(4) 0.7608(2) 0.6496(2) 0.0698(18) Uani 1 1 d . . . . .
H02P H 0.6771 0.7480 0.6660 0.084 Uiso 1 1 calc R U . . .
C02Q C 0.5499(3) 0.7228(3) 0.6156(2) 0.0649(16) Uani 1 1 d . . . . .
H02Q H 0.5579 0.6922 0.5986 0.078 Uiso 1 1 calc R U . . .
C02R C 0.7288(4) 0.5877(2) 0.20554(19) 0.0652(17) Uani 1 1 d . . . . .
H02R H 0.7515 0.6090 0.1850 0.078 Uiso 1 1 calc R U . . .
C02S C 0.4994(3) 0.7212(3) 0.6460(2) 0.0703(17) Uani 1 1 d . . . . .
H02S H 0.4722 0.6921 0.6482 0.084 Uiso 1 1 calc R U . . .
C02T C 0.8412(4) 0.3977(2) 0.5426(3) 0.092(3) Uani 1 1 d . . . . .
H02T H 0.8777 0.3932 0.5607 0.111 Uiso 1 1 calc R U . . .
C02U C 0.9237(3) 0.5064(4) 0.3049(3) 0.079(2) Uani 1 1 d . . . . .
H02U H 0.9492 0.4811 0.2905 0.095 Uiso 1 1 calc R U . . .
C02V C 0.7858(5) 0.4168(2) 0.5622(3) 0.087(3) Uani 1 1 d . . . . .
H02V H 0.7845 0.4238 0.5939 0.104 Uiso 1 1 calc R U . . .
C02W C 0.9160(3) 0.5839(3) 0.3456(3) 0.0722(19) Uani 1 1 d . . . . .
H02W H 0.9356 0.6131 0.3592 0.087 Uiso 1 1 calc R U . . .
C02X C 0.9512(3) 0.5478(3) 0.3252(3) 0.079(2) Uani 1 1 d . . . . .
H02X H 0.9956 0.5511 0.3250 0.095 Uiso 1 1 calc R U . . .
C02Y C 0.8144(4) 0.7990(4) 0.6024(4) 0.093(3) Uani 1 1 d . . . . .
H02Y H 0.8492 0.8124 0.5860 0.111 Uiso 1 1 calc R U . . .
C02Z C 0.7694(5) 0.7669(3) 0.6712(3) 0.094(3) Uani 1 1 d . . . . .
H02Z H 0.7736 0.7581 0.7024 0.113 Uiso 1 1 calc R U . . .
C030 C 0.8210(5) 0.7861(4) 0.6469(4) 0.108(3) Uani 1 1 d . . . . .
H030 H 0.8605 0.7900 0.6615 0.130 Uiso 1 1 calc R U . . .
C031 C 0.5329(5) 0.8090(4) 0.6697(3) 0.101(3) Uani 1 1 d . . . . .
H031 H 0.5280 0.8385 0.6888 0.121 Uiso 1 1 calc R U . . .
C032 C 0.5809(4) 0.8077(3) 0.6379(3) 0.076(2) Uani 1 1 d . . . . .
H032 H 0.6093 0.8360 0.6354 0.091 Uiso 1 1 calc R U . . .
C033 C 0.4915(4) 0.7667(4) 0.6738(3) 0.093(3) Uani 1 1 d . . . . .
H033 H 0.4580 0.7682 0.6950 0.112 Uiso 1 1 calc R U . . .
O1 O 0.92032(16) 0.64330(18) 0.23274(12) 0.0538(10) Uani 1 1 d G . . . .
H1A H 0.9226 0.6244 0.2572 0.081 Uiso 1 1 d G U . . .
H1B H 0.9500 0.6344 0.2141 0.081 Uiso 1 1 d G U . . .
O2 O 0.54207(18) 0.81852(15) 0.78956(13) 0.0551(9) Uani 1 1 d G . . . .
H2A H 0.5726 0.8078 0.8068 0.083 Uiso 1 1 d G U . . .
H2B H 0.5542 0.8182 0.7614 0.083 Uiso 1 1 d G 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
Pd01 Cl1 2.2806(10) . ?
Pd01 Cl 2.2709(11) . ?
Pd01 O005 2.120(3) . ?
Pd01 C009 1.947(4) . ?
O005 H00A 0.8830 . ?
O005 H00B 0.8826 . ?
N006 C009 1.362(5) . ?
N006 C00D 1.383(5) . ?
N006 C00P 1.452(5) . ?
N008 C009 1.363(5) . ?
N008 C00E 1.449(5) . ?
N008 C011 1.403(5) . ?
C00A C00B 1.435(6) . ?
C00A C00H 1.423(6) . ?
C00A C018 1.384(7) . ?
C00B C011 1.453(6) . ?
C00B C01F 1.371(6) . ?
C00C C00L 1.393(6) . ?
C00C C00P 1.398(6) . ?
C00C C00R 1.530(5) . ?
C00D C00H 1.467(6) . ?
C00D C011 1.364(5) . ?
C00E C00G 1.392(6) . ?
C00E C010 1.412(5) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.386(6) . ?
C00F C010 1.393(5) . ?
C00G C012 1.530(5) . ?
C00G C01E 1.398(6) . ?
C00H C01I 1.372(6) . ?
C00I H00I 1.0000 . ?
C00I C00T 1.529(6) . ?
C00I C00W 1.516(7) . ?
C00I C019 1.526(6) . ?
C00J H00J 1.0000 . ?
C00J C00Q 1.526(6) . ?
C00J C00Y 1.527(6) . ?
C00J C010 1.528(6) . ?
C00K C00Z 1.525(5) . ?
C00K C01E 1.385(6) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.396(6) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.385(6) . ?
C00M C01T 1.403(7) . ?
C00N C014 1.375(6) . ?
C00N C016 1.525(5) . ?
C00O H00O 0.9500 . ?
C00O C013 1.392(7) . ?
C00O C01J 1.390(7) . ?
C00P C00T 1.400(5) . ?
C00Q C013 1.393(6) . ?
C00Q C015 1.406(6) . ?
C00R H00R 1.0000 . ?
C00R C00S 1.543(6) . ?
C00R C00U 1.544(6) . ?
C00S C01H 1.391(6) . ?
C00S C01N 1.379(6) . ?
C00T C014 1.403(5) . ?
C00U C01M 1.400(6) . ?
C00V C00X 1.385(6) . ?
C00V C00Z 1.527(6) . ?
C00V C01U 1.386(7) . ?
C00W C01C 1.380(7) . ?
C00W C01L 1.408(6) . ?
C00X H00X 0.9500 . ?
C00X C017 1.384(7) . ?
C00Y C01V 1.402(8) . ?
C00Y C02B 1.392(7) . ?
C00Z H00Z 1.0000 . ?
C00Z C01D 1.528(6) . ?
C012 H012 1.0000 . ?
C012 C01A 1.541(7) . ?
C012 C01G 1.537(7) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01Q 1.388(7) . ?
C016 H016 1.0000 . ?
C016 C01B 1.526(7) . ?
C016 C02C 1.518(7) . ?
C017 H017 0.9500 . ?
C017 C020 1.376(8) . ?
C018 C01O 1.412(7) . ?
C018 C01Z 1.422(7) . ?
C019 C01W 1.384(7) . ?
C019 C026 1.390(7) . ?
C01A C024 1.397(7) . ?
C01A C028 1.384(8) . ?
C01B C02K 1.391(9) . ?
C01B C02P 1.383(8) . ?
C01C H01C 0.9500 . ?
C01C C01P 1.399(7) . ?
C01D C025 1.358(7) . ?
C01D C029 1.404(6) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01X 1.415(8) . ?
C01G C022 1.391(7) . ?
C01G C02E 1.389(7) . ?
C01H H01H 0.9500 . ?
C01H C02H 1.373(7) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.422(6) . ?
C01J H01J 0.9500 . ?
C01J C01Q 1.382(7) . ?
C01K H01K 0.9500 . ?
C01K C01O 1.370(8) . ?
C01L H01L 0.9500 . ?
C01L C01S 1.372(8) . ?
C01M H01M 0.9500 . ?
C01M C02D 1.384(7) . ?
C01N H01N 0.9500 . ?
C01N C021 1.395(7) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01R 1.395(9) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C01S 1.376(9) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C02I 1.390(8) . ?
C01U H01U 0.9500 . ?
C01U C02N 1.359(8) . ?
C01V H01V 0.9500 . ?
C01V C02O 1.392(8) . ?
C01W H01W 0.9500 . ?
C01W C01Y 1.400(7) . ?
C01X H01X 0.9500 . ?
C01X C01Z 1.386(8) . ?
C01Y H01Y 0.9500 . ?
C01Y C027 1.336(10) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02N 1.381(9) . ?
C021 H021 0.9500 . ?
C021 C02J 1.366(8) . ?
C022 H022 0.9500 . ?
C022 C02W 1.389(8) . ?
C023 H023 0.9500 . ?
C023 C029 1.377(8) . ?
C023 C02F 1.356(9) . ?
C024 H024 0.9500 . ?
C024 C02R 1.406(8) . ?
C025 H025 0.9500 . ?
C025 C02A 1.388(8) . ?
C026 H026 0.9500 . ?
C026 C02G 1.403(9) . ?
C027 H027 0.9500 . ?
C027 C02G 1.391(11) . ?
C028 H028 0.9500 . ?
C028 C02M 1.386(8) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02F 1.383(9) . ?
C02B H02B 0.9500 . ?
C02B C02V 1.397(10) . ?
C02C C02Q 1.324(9) . ?
C02C C032 1.455(9) . ?
C02D H02D 0.9500 . ?
C02D C02I 1.390(8) . ?
C02E H02E 0.9500 . ?
C02E C02U 1.416(10) . ?
C02F H02F 0.9500 . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02H C02J 1.387(8) . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02K C02Y 1.366(10) . ?
C02L H02L 0.9500 . ?
C02L C02M 1.378(9) . ?
C02L C02R 1.381(10) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02T 1.357(12) . ?
C02P H02P 0.9500 . ?
C02P C02Z 1.382(11) . ?
C02Q H02Q 0.9500 . ?
C02Q C02S 1.400(9) . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C033 1.439(12) . ?
C02T H02T 0.9500 . ?
C02T C02V 1.403(13) . ?
C02U H02U 0.9500 . ?
C02U C02X 1.358(12) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02W C02X 1.339(11) . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C030 1.362(14) . ?
C02Z H02Z 0.9500 . ?
C02Z C030 1.402(14) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C031 C032 1.388(11) . ?
C031 C033 1.409(14) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
O1 H1A 0.8704 . ?
O1 H1B 0.8700 . ?
O2 H2A 0.8701 . ?
O2 H2B 0.8703 . ?

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
Cl Pd01 Cl1 178.99(4) . . ?
O005 Pd01 Cl1 91.34(10) . . ?
O005 Pd01 Cl 87.67(10) . . ?
C009 Pd01 Cl1 87.88(12) . . ?
C009 Pd01 Cl 93.12(12) . . ?
C009 Pd01 O005 177.41(15) . . ?
Pd01 O005 H00A 127.8 . . ?
Pd01 O005 H00B 127.9 . . ?
H00A O005 H00B 104.3 . . ?
C009 N006 C00D 108.5(3) . . ?
C009 N006 C00P 130.0(3) . . ?
C00D N006 C00P 121.3(3) . . ?
C009 N008 C00E 127.5(3) . . ?
C009 N008 C011 109.1(3) . . ?
C011 N008 C00E 123.4(3) . . ?
N006 C009 Pd01 125.5(3) . . ?
N006 C009 N008 107.5(3) . . ?
N008 C009 Pd01 126.9(3) . . ?
C00H C00A C00B 112.8(4) . . ?
C018 C00A C00B 124.1(4) . . ?
C018 C00A C00H 123.1(4) . . ?
C00A C00B C011 103.1(4) . . ?
C01F C00B C00A 118.4(4) . . ?
C01F C00B C011 138.4(4) . . ?
C00L C00C C00P 117.4(4) . . ?
C00L C00C C00R 118.3(4) . . ?
C00P C00C C00R 124.3(3) . . ?
N006 C00D C00H 141.4(4) . . ?
C011 C00D N006 108.8(4) . . ?
C011 C00D C00H 109.9(4) . . ?
C00G C00E N008 119.5(3) . . ?
C00G C00E C010 122.0(4) . . ?
C010 C00E N008 118.4(3) . . ?
C00K C00F H00F 119.1 . . ?
C00K C00F C010 121.8(4) . . ?
C010 C00F H00F 119.1 . . ?
C00E C00G C012 124.0(4) . . ?
C00E C00G C01E 117.8(4) . . ?
C01E C00G C012 118.2(4) . . ?
C00A C00H C00D 103.3(3) . . ?
C01I C00H C00A 119.5(4) . . ?
C01I C00H C00D 137.2(4) . . ?
C00T C00I H00I 106.3 . . ?
C00W C00I H00I 106.3 . . ?
C00W C00I C00T 114.8(4) . . ?
C00W C00I C019 110.6(4) . . ?
C019 C00I H00I 106.3 . . ?
C019 C00I C00T 111.8(3) . . ?
C00Q C00J H00J 107.2 . . ?
C00Q C00J C00Y 110.8(3) . . ?
C00Q C00J C010 112.3(3) . . ?
C00Y C00J H00J 107.2 . . ?
C00Y C00J C010 111.9(4) . . ?
C010 C00J H00J 107.2 . . ?
C00F C00K C00Z 120.1(4) . . ?
C01E C00K C00F 119.0(4) . . ?
C01E C00K C00Z 120.9(4) . . ?
C00C C00L H00L 119.1 . . ?
C00C C00L C00N 121.9(4) . . ?
C00N C00L H00L 119.1 . . ?
C00U C00M H00M 119.2 . . ?
C00U C00M C01T 121.6(4) . . ?
C01T C00M H00M 119.2 . . ?
C00L C00N C016 119.7(4) . . ?
C014 C00N C00L 118.9(4) . . ?
C014 C00N C016 121.4(4) . . ?
C013 C00O H00O 120.2 . . ?
C01J C00O H00O 120.2 . . ?
C01J C00O C013 119.7(4) . . ?
C00C C00P N006 118.6(3) . . ?
C00C C00P C00T 122.4(3) . . ?
C00T C00P N006 118.6(3) . . ?
C013 C00Q C00J 122.1(4) . . ?
C013 C00Q C015 118.2(4) . . ?
C015 C00Q C00J 119.7(4) . . ?
C00C C00R H00R 106.6 . . ?
C00C C00R C00S 113.0(3) . . ?
C00C C00R C00U 113.2(3) . . ?
C00S C00R H00R 106.6 . . ?
C00S C00R C00U 110.2(3) . . ?
C00U C00R H00R 106.6 . . ?
C01H C00S C00R 123.0(4) . . ?
C01N C00S C00R 119.2(4) . . ?
C01N C00S C01H 117.7(4) . . ?
C00P C00T C00I 122.7(3) . . ?
C00P C00T C014 117.3(4) . . ?
C014 C00T C00I 120.0(4) . . ?
C00M C00U C00R 123.3(4) . . ?
C00M C00U C01M 117.8(4) . . ?
C01M C00U C00R 118.7(4) . . ?
C00X C00V C00Z 122.2(4) . . ?
C00X C00V C01U 118.1(4) . . ?
C01U C00V C00Z 119.6(4) . . ?
C01C C00W C00I 123.9(4) . . ?
C01C C00W C01L 118.2(4) . . ?
C01L C00W C00I 117.8(4) . . ?
C00V C00X H00X 119.9 . . ?
C017 C00X C00V 120.2(4) . . ?
C017 C00X H00X 119.9 . . ?
C01V C00Y C00J 122.2(4) . . ?
C02B C00Y C00J 117.8(5) . . ?
C02B C00Y C01V 120.0(5) . . ?
C00K C00Z C00V 110.2(3) . . ?
C00K C00Z H00Z 106.5 . . ?
C00K C00Z C01D 112.6(4) . . ?
C00V C00Z H00Z 106.5 . . ?
C00V C00Z C01D 114.0(4) . . ?
C01D C00Z H00Z 106.5 . . ?
C00E C010 C00J 122.0(3) . . ?
C00F C010 C00E 117.5(4) . . ?
C00F C010 C00J 120.5(3) . . ?
N008 C011 C00B 143.1(4) . . ?
C00D C011 N008 106.1(4) . . ?
C00D C011 C00B 110.8(4) . . ?
C00G C012 H012 106.8 . . ?
C00G C012 C01A 113.2(4) . . ?
C00G C012 C01G 111.0(4) . . ?
C01A C012 H012 106.8 . . ?
C01G C012 H012 106.8 . . ?
C01G C012 C01A 111.9(4) . . ?
C00O C013 C00Q 121.4(4) . . ?
C00O C013 H013 119.3 . . ?
C00Q C013 H013 119.3 . . ?
C00N C014 C00T 121.9(4) . . ?
C00N C014 H014 119.0 . . ?
C00T C014 H014 119.0 . . ?
C00Q C015 H015 119.9 . . ?
C01Q C015 C00Q 120.1(4) . . ?
C01Q C015 H015 119.9 . . ?
C00N C016 H016 106.8 . . ?
C00N C016 C01B 108.0(4) . . ?
C01B C016 H016 106.8 . . ?
C02C C016 C00N 114.5(4) . . ?
C02C C016 H016 106.8 . . ?
C02C C016 C01B 113.5(4) . . ?
C00X C017 H017 119.8 . . ?
C020 C017 C00X 120.4(5) . . ?
C020 C017 H017 119.8 . . ?
C00A C018 C01O 116.7(5) . . ?
C00A C018 C01Z 116.2(4) . . ?
C01O C018 C01Z 127.1(5) . . ?
C01W C019 C00I 122.3(4) . . ?
C01W C019 C026 118.6(5) . . ?
C026 C019 C00I 119.1(5) . . ?
C024 C01A C012 119.9(5) . . ?
C028 C01A C012 122.8(4) . . ?
C028 C01A C024 117.2(5) . . ?
C02K C01B C016 119.1(5) . . ?
C02P C01B C016 122.2(5) . . ?
C02P C01B C02K 118.7(6) . . ?
C00W C01C H01C 119.5 . . ?
C00W C01C C01P 121.0(5) . . ?
C01P C01C H01C 119.5 . . ?
C025 C01D C00Z 123.8(4) . . ?
C025 C01D C029 117.5(5) . . ?
C029 C01D C00Z 118.6(4) . . ?
C00G C01E H01E 119.1 . . ?
C00K C01E C00G 121.8(4) . . ?
C00K C01E H01E 119.1 . . ?
C00B C01F H01F 120.8 . . ?
C00B C01F C01X 118.5(4) . . ?
C01X C01F H01F 120.8 . . ?
C022 C01G C012 119.5(4) . . ?
C02E C01G C012 121.8(5) . . ?
C02E C01G C022 118.7(5) . . ?
C00S C01H H01H 119.5 . . ?
C02H C01H C00S 121.0(5) . . ?
C02H C01H H01H 119.5 . . ?
C00H C01I H01I 121.2 . . ?
C00H C01I C01K 117.5(4) . . ?
C01K C01I H01I 121.2 . . ?
C00O C01J H01J 120.2 . . ?
C01Q C01J C00O 119.6(4) . . ?
C01Q C01J H01J 120.2 . . ?
C01I C01K H01K 118.6 . . ?
C01O C01K C01I 122.7(5) . . ?
C01O C01K H01K 118.6 . . ?
C00W C01L H01L 119.6 . . ?
C01S C01L C00W 120.7(5) . . ?
C01S C01L H01L 119.6 . . ?
C00U C01M H01M 119.7 . . ?
C02D C01M C00U 120.6(5) . . ?
C02D C01M H01M 119.7 . . ?
C00S C01N H01N 119.4 . . ?
C00S C01N C021 121.1(5) . . ?
C021 C01N H01N 119.4 . . ?
C018 C01O H01O 119.8 . . ?
C01K C01O C018 120.5(4) . . ?
C01K C01O H01O 119.8 . . ?
C01C C01P H01P 120.1 . . ?
C01R C01P C01C 119.7(6) . . ?
C01R C01P H01P 120.1 . . ?
C015 C01Q H01Q 119.5 . . ?
C01J C01Q C015 121.0(5) . . ?
C01J C01Q H01Q 119.5 . . ?
C01P C01R H01R 120.4 . . ?
C01S C01R C01P 119.3(5) . . ?
C01S C01R H01R 120.4 . . ?
C01L C01S C01R 121.1(5) . . ?
C01L C01S H01S 119.5 . . ?
C01R C01S H01S 119.5 . . ?
C00M C01T H01T 120.0 . . ?
C02I C01T C00M 120.1(5) . . ?
C02I C01T H01T 120.0 . . ?
C00V C01U H01U 119.0 . . ?
C02N C01U C00V 121.9(5) . . ?
C02N C01U H01U 119.0 . . ?
C00Y C01V H01V 120.1 . . ?
C02O C01V C00Y 119.9(6) . . ?
C02O C01V H01V 120.1 . . ?
C019 C01W H01W 119.5 . . ?
C019 C01W C01Y 121.1(5) . . ?
C01Y C01W H01W 119.5 . . ?
C01F C01X H01X 118.6 . . ?
C01Z C01X C01F 122.7(5) . . ?
C01Z C01X H01X 118.6 . . ?
C01W C01Y H01Y 119.7 . . ?
C027 C01Y C01W 120.6(6) . . ?
C027 C01Y H01Y 119.7 . . ?
C018 C01Z H01Z 119.9 . . ?
C01X C01Z C018 120.1(5) . . ?
C01X C01Z H01Z 119.9 . . ?
C017 C020 H020 120.2 . . ?
C017 C020 C02N 119.5(5) . . ?
C02N C020 H020 120.2 . . ?
C01N C021 H021 119.7 . . ?
C02J C021 C01N 120.6(5) . . ?
C02J C021 H021 119.7 . . ?
C01G C022 H022 119.7 . . ?
C02W C022 C01G 120.6(6) . . ?
C02W C022 H022 119.7 . . ?
C029 C023 H023 119.6 . . ?
C02F C023 H023 119.6 . . ?
C02F C023 C029 120.8(5) . . ?
C01A C024 H024 119.4 . . ?
C01A C024 C02R 121.2(6) . . ?
C02R C024 H024 119.4 . . ?
C01D C025 H025 119.2 . . ?
C01D C025 C02A 121.5(5) . . ?
C02A C025 H025 119.2 . . ?
C019 C026 H026 120.3 . . ?
C019 C026 C02G 119.3(6) . . ?
C02G C026 H026 120.3 . . ?
C01Y C027 H027 120.1 . . ?
C01Y C027 C02G 119.8(5) . . ?
C02G C027 H027 120.1 . . ?
C01A C028 H028 118.9 . . ?
C01A C028 C02M 122.2(5) . . ?
C02M C028 H028 118.9 . . ?
C01D C029 H029 119.5 . . ?
C023 C029 C01D 120.9(5) . . ?
C023 C029 H029 119.5 . . ?
C025 C02A H02A 119.9 . . ?
C02F C02A C025 120.1(6) . . ?
C02F C02A H02A 119.9 . . ?
C00Y C02B H02B 120.5 . . ?
C00Y C02B C02V 118.9(7) . . ?
C02V C02B H02B 120.5 . . ?
C02Q C02C C016 127.0(5) . . ?
C02Q C02C C032 117.8(5) . . ?
C032 C02C C016 114.1(5) . . ?
C01M C02D H02D 119.2 . . ?
C01M C02D C02I 121.6(5) . . ?
C02I C02D H02D 119.2 . . ?
C01G C02E H02E 120.8 . . ?
C01G C02E C02U 118.4(6) . . ?
C02U C02E H02E 120.8 . . ?
C023 C02F C02A 119.1(5) . . ?
C023 C02F H02F 120.5 . . ?
C02A C02F H02F 120.5 . . ?
C026 C02G H02G 119.7 . . ?
C027 C02G C026 120.7(6) . . ?
C027 C02G H02G 119.7 . . ?
C01H C02H H02H 119.5 . . ?
C01H C02H C02J 121.0(5) . . ?
C02J C02H H02H 119.5 . . ?
C01T C02I C02D 118.2(5) . . ?
C01T C02I H02I 120.9 . . ?
C02D C02I H02I 120.9 . . ?
C021 C02J C02H 118.5(5) . . ?
C021 C02J H02J 120.7 . . ?
C02H C02J H02J 120.7 . . ?
C01B C02K H02K 119.3 . . ?
C02Y C02K C01B 121.3(8) . . ?
C02Y C02K H02K 119.3 . . ?
C02M C02L H02L 120.1 . . ?
C02M C02L C02R 119.8(6) . . ?
C02R C02L H02L 120.1 . . ?
C028 C02M H02M 120.0 . . ?
C02L C02M C028 120.0(6) . . ?
C02L C02M H02M 120.0 . . ?
C01U C02N C020 119.8(5) . . ?
C01U C02N H02N 120.1 . . ?
C020 C02N H02N 120.1 . . ?
C01V C02O H02O 119.7 . . ?
C02T C02O C01V 120.7(7) . . ?
C02T C02O H02O 119.7 . . ?
C01B C02P H02P 119.9 . . ?
C02Z C02P C01B 120.3(8) . . ?
C02Z C02P H02P 119.9 . . ?
C02C C02Q H02Q 117.0 . . ?
C02C C02Q C02S 126.1(6) . . ?
C02S C02Q H02Q 117.0 . . ?
C024 C02R H02R 120.2 . . ?
C02L C02R C024 119.7(5) . . ?
C02L C02R H02R 120.2 . . ?
C02Q C02S H02S 122.2 . . ?
C02Q C02S C033 115.5(7) . . ?
C033 C02S H02S 122.2 . . ?
C02O C02T H02T 120.0 . . ?
C02O C02T C02V 119.9(6) . . ?
C02V C02T H02T 120.0 . . ?
C02E C02U H02U 119.4 . . ?
C02X C02U C02E 121.3(7) . . ?
C02X C02U H02U 119.4 . . ?
C02B C02V C02T 120.5(7) . . ?
C02B C02V H02V 119.7 . . ?
C02T C02V H02V 119.7 . . ?
C022 C02W H02W 119.6 . . ?
C02X C02W C022 120.7(7) . . ?
C02X C02W H02W 119.6 . . ?
C02U C02X H02X 119.9 . . ?
C02W C02X C02U 120.2(7) . . ?
C02W C02X H02X 119.9 . . ?
C02K C02Y H02Y 119.9 . . ?
C030 C02Y C02K 120.2(9) . . ?
C030 C02Y H02Y 119.9 . . ?
C02P C02Z H02Z 120.1 . . ?
C02P C02Z C030 119.7(8) . . ?
C030 C02Z H02Z 120.1 . . ?
C02Y C030 C02Z 119.8(8) . . ?
C02Y C030 H030 120.1 . . ?
C02Z C030 H030 120.1 . . ?
C032 C031 H031 120.0 . . ?
C032 C031 C033 119.9(8) . . ?
C033 C031 H031 120.0 . . ?
C02C C032 H032 120.2 . . ?
C031 C032 C02C 119.6(8) . . ?
C031 C032 H032 120.2 . . ?
C02S C033 H033 119.7 . . ?
C031 C033 C02S 120.7(7) . . ?
C031 C033 H033 119.7 . . ?
H1A O1 H1B 109.4 . . ?
H2A O2 H2B 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
N006 C00D C00H C00A 179.0(5) . . . . ?
N006 C00D C00H C01I 0.3(9) . . . . ?
N006 C00D C011 N008 2.1(5) . . . . ?
N006 C00D C011 C00B -177.3(3) . . . . ?
N006 C00P C00T C00I 10.9(6) . . . . ?
N006 C00P C00T C014 -169.5(4) . . . . ?
N008 C00E C00G C012 -4.1(6) . . . . ?
N008 C00E C00G C01E 174.4(4) . . . . ?
N008 C00E C010 C00F -176.8(3) . . . . ?
N008 C00E C010 C00J 1.3(6) . . . . ?
C009 N006 C00D C00H 176.6(5) . . . . ?
C009 N006 C00D C011 -1.8(5) . . . . ?
C009 N006 C00P C00C 107.6(5) . . . . ?
C009 N006 C00P C00T -79.2(5) . . . . ?
C009 N008 C00E C00G 102.1(5) . . . . ?
C009 N008 C00E C010 -81.2(5) . . . . ?
C009 N008 C011 C00B 177.4(6) . . . . ?
C009 N008 C011 C00D -1.7(5) . . . . ?
C00A C00B C011 N008 177.7(5) . . . . ?
C00A C00B C011 C00D -3.2(5) . . . . ?
C00A C00B C01F C01X 0.4(7) . . . . ?
C00A C00H C01I C01K 0.1(6) . . . . ?
C00A C018 C01O C01K -0.3(7) . . . . ?
C00A C018 C01Z C01X 0.2(8) . . . . ?
C00B C00A C00H C00D 0.5(5) . . . . ?
C00B C00A C00H C01I 179.5(4) . . . . ?
C00B C00A C018 C01O -179.3(5) . . . . ?
C00B C00A C018 C01Z -0.5(7) . . . . ?
C00B C01F C01X C01Z -0.7(8) . . . . ?
C00C C00L C00N C014 3.2(7) . . . . ?
C00C C00L C00N C016 -173.4(4) . . . . ?
C00C C00P C00T C00I -176.2(4) . . . . ?
C00C C00P C00T C014 3.4(6) . . . . ?
C00C C00R C00S C01H 58.3(5) . . . . ?
C00C C00R C00S C01N -126.0(4) . . . . ?
C00C C00R C00U C00M 16.5(6) . . . . ?
C00C C00R C00U C01M -167.5(4) . . . . ?
C00D N006 C009 Pd01 178.0(3) . . . . ?
C00D N006 C009 N008 0.7(4) . . . . ?
C00D N006 C00P C00C -67.1(5) . . . . ?
C00D N006 C00P C00T 106.1(4) . . . . ?
C00D C00H C01I C01K 178.7(5) . . . . ?
C00E N008 C009 Pd01 6.7(6) . . . . ?
C00E N008 C009 N006 -176.0(3) . . . . ?
C00E N008 C011 C00B -5.8(8) . . . . ?
C00E N008 C011 C00D 175.1(4) . . . . ?
C00E C00G C012 C01A -140.5(4) . . . . ?
C00E C00G C012 C01G 92.8(5) . . . . ?
C00E C00G C01E C00K 2.9(7) . . . . ?
C00F C00K C00Z C00V -133.2(4) . . . . ?
C00F C00K C00Z C01D 98.3(5) . . . . ?
C00F C00K C01E C00G -1.1(7) . . . . ?
C00G C00E C010 C00F -0.2(6) . . . . ?
C00G C00E C010 C00J 178.0(4) . . . . ?
C00G C012 C01A C024 -153.5(4) . . . . ?
C00G C012 C01A C028 30.5(6) . . . . ?
C00G C012 C01G C022 -124.2(5) . . . . ?
C00G C012 C01G C02E 58.3(6) . . . . ?
C00H C00A C00B C011 1.5(5) . . . . ?
C00H C00A C00B C01F -178.9(4) . . . . ?
C00H C00A C018 C01O -0.2(7) . . . . ?
C00H C00A C018 C01Z 178.6(5) . . . . ?
C00H C00D C011 N008 -176.9(3) . . . . ?
C00H C00D C011 C00B 3.7(5) . . . . ?
C00H C01I C01K C01O -0.7(7) . . . . ?
C00I C00T C014 C00N 179.6(4) . . . . ?
C00I C00W C01C C01P -175.0(4) . . . . ?
C00I C00W C01L C01S 175.0(4) . . . . ?
C00I C019 C01W C01Y -177.8(4) . . . . ?
C00I C019 C026 C02G 177.6(5) . . . . ?
C00J C00Q C013 C00O -179.8(4) . . . . ?
C00J C00Q C015 C01Q -179.4(4) . . . . ?
C00J C00Y C01V C02O -177.7(4) . . . . ?
C00J C00Y C02B C02V 178.0(5) . . . . ?
C00K C00F C010 C00E 2.1(6) . . . . ?
C00K C00F C010 C00J -176.1(4) . . . . ?
C00K C00Z C01D C025 1.9(6) . . . . ?
C00K C00Z C01D C029 -174.5(4) . . . . ?
C00L C00C C00P N006 169.5(4) . . . . ?
C00L C00C C00P C00T -3.4(6) . . . . ?
C00L C00C C00R C00S -73.3(5) . . . . ?
C00L C00C C00R C00U 52.9(5) . . . . ?
C00L C00N C014 C00T -3.3(7) . . . . ?
C00L C00N C016 C01B 55.5(6) . . . . ?
C00L C00N C016 C02C -71.9(6) . . . . ?
C00M C00U C01M C02D 0.7(7) . . . . ?
C00M C01T C02I C02D -1.1(8) . . . . ?
C00N C016 C01B C02K 73.8(5) . . . . ?
C00N C016 C01B C02P -103.9(5) . . . . ?
C00N C016 C02C C02Q 9.5(8) . . . . ?
C00N C016 C02C C032 177.7(5) . . . . ?
C00O C01J C01Q C015 0.8(8) . . . . ?
C00P N006 C009 Pd01 2.8(6) . . . . ?
C00P N006 C009 N008 -174.5(4) . . . . ?
C00P N006 C00D C00H -7.7(7) . . . . ?
C00P N006 C00D C011 173.9(3) . . . . ?
C00P C00C C00L C00N 0.1(7) . . . . ?
C00P C00C C00R C00S 105.6(4) . . . . ?
C00P C00C C00R C00U -128.2(4) . . . . ?
C00P C00T C014 C00N 0.1(6) . . . . ?
C00Q C00J C00Y C01V 101.0(5) . . . . ?
C00Q C00J C00Y C02B -76.0(5) . . . . ?
C00Q C00J C010 C00E 155.2(4) . . . . ?
C00Q C00J C010 C00F -26.7(5) . . . . ?
C00Q C015 C01Q C01J -0.8(8) . . . . ?
C00R C00C C00L C00N 179.0(4) . . . . ?
C00R C00C C00P N006 -9.4(6) . . . . ?
C00R C00C C00P C00T 177.6(4) . . . . ?
C00R C00S C01H C02H 174.8(5) . . . . ?
C00R C00S C01N C021 -173.7(4) . . . . ?
C00R C00U C01M C02D -175.4(5) . . . . ?
C00S C00R C00U C00M 144.2(4) . . . . ?
C00S C00R C00U C01M -39.8(5) . . . . ?
C00S C01H C02H C02J -1.4(9) . . . . ?
C00S C01N C021 C02J -1.2(8) . . . . ?
C00T C00I C00W C01C -23.9(6) . . . . ?
C00T C00I C00W C01L 160.4(4) . . . . ?
C00T C00I C019 C01W 92.7(5) . . . . ?
C00T C00I C019 C026 -84.5(5) . . . . ?
C00U C00M C01T C02I 0.2(7) . . . . ?
C00U C00R C00S C01H -69.5(5) . . . . ?
C00U C00R C00S C01N 106.2(4) . . . . ?
C00U C01M C02D C02I -1.7(9) . . . . ?
C00V C00X C017 C020 2.5(7) . . . . ?
C00V C00Z C01D C025 -124.6(5) . . . . ?
C00V C00Z C01D C029 59.0(5) . . . . ?
C00V C01U C02N C020 1.1(9) . . . . ?
C00W C00I C00T C00P -77.9(5) . . . . ?
C00W C00I C00T C014 102.6(5) . . . . ?
C00W C00I C019 C01W -36.7(6) . . . . ?
C00W C00I C019 C026 146.2(4) . . . . ?
C00W C01C C01P C01R -0.1(7) . . . . ?
C00W C01L C01S C01R 0.6(7) . . . . ?
C00X C00V C00Z C00K -86.0(5) . . . . ?
C00X C00V C00Z C01D 41.7(5) . . . . ?
C00X C00V C01U C02N 0.8(7) . . . . ?
C00X C017 C020 C02N -0.6(8) . . . . ?
C00Y C00J C00Q C013 -36.7(6) . . . . ?
C00Y C00J C00Q C015 142.6(4) . . . . ?
C00Y C00J C010 C00E -79.4(5) . . . . ?
C00Y C00J C010 C00F 98.7(4) . . . . ?
C00Y C01V C02O C02T -1.1(8) . . . . ?
C00Y C02B C02V C02T 0.8(9) . . . . ?
C00Z C00K C01E C00G 177.7(4) . . . . ?
C00Z C00V C00X C017 173.6(4) . . . . ?
C00Z C00V C01U C02N -175.5(5) . . . . ?
C00Z C01D C025 C02A -178.4(5) . . . . ?
C00Z C01D C029 C023 179.1(4) . . . . ?
C010 C00E C00G C012 179.3(4) . . . . ?
C010 C00E C00G C01E -2.3(6) . . . . ?
C010 C00F C00K C00Z 179.7(4) . . . . ?
C010 C00F C00K C01E -1.5(6) . . . . ?
C010 C00J C00Q C013 89.3(5) . . . . ?
C010 C00J C00Q C015 -91.4(4) . . . . ?
C010 C00J C00Y C01V -25.2(5) . . . . ?
C010 C00J C00Y C02B 157.8(4) . . . . ?
C011 N008 C009 Pd01 -176.7(3) . . . . ?
C011 N008 C009 N006 0.6(4) . . . . ?
C011 N008 C00E C00G -74.1(5) . . . . ?
C011 N008 C00E C010 102.7(4) . . . . ?
C011 C00B C01F C01X 179.7(5) . . . . ?
C011 C00D C00H C00A -2.6(5) . . . . ?
C011 C00D C00H C01I 178.7(5) . . . . ?
C012 C00G C01E C00K -178.6(4) . . . . ?
C012 C01A C024 C02R -177.1(5) . . . . ?
C012 C01A C028 C02M 178.2(5) . . . . ?
C012 C01G C022 C02W -177.0(5) . . . . ?
C012 C01G C02E C02U 178.0(5) . . . . ?
C013 C00O C01J C01Q 0.1(8) . . . . ?
C013 C00Q C015 C01Q 0.0(7) . . . . ?
C014 C00N C016 C01B -121.0(5) . . . . ?
C014 C00N C016 C02C 111.5(5) . . . . ?
C015 C00Q C013 C00O 0.8(7) . . . . ?
C016 C00N C014 C00T 173.3(4) . . . . ?
C016 C01B C02K C02Y -176.6(6) . . . . ?
C016 C01B C02P C02Z 176.4(6) . . . . ?
C016 C02C C02Q C02S 175.3(6) . . . . ?
C016 C02C C032 C031 -174.7(7) . . . . ?
C017 C020 C02N C01U -1.2(9) . . . . ?
C018 C00A C00B C011 -179.3(4) . . . . ?
C018 C00A C00B C01F 0.3(7) . . . . ?
C018 C00A C00H C00D -178.7(4) . . . . ?
C018 C00A C00H C01I 0.3(7) . . . . ?
C019 C00I C00T C00P 155.0(4) . . . . ?
C019 C00I C00T C014 -24.5(6) . . . . ?
C019 C00I C00W C01C 103.8(5) . . . . ?
C019 C00I C00W C01L -71.9(5) . . . . ?
C019 C01W C01Y C027 1.1(8) . . . . ?
C019 C026 C02G C027 -0.5(9) . . . . ?
C01A C012 C01G C022 108.4(5) . . . . ?
C01A C012 C01G C02E -69.1(6) . . . . ?
C01A C024 C02R C02L -0.8(9) . . . . ?
C01A C028 C02M C02L -1.6(9) . . . . ?
C01B C016 C02C C02Q -115.1(7) . . . . ?
C01B C016 C02C C032 53.1(6) . . . . ?
C01B C02K C02Y C030 -0.2(12) . . . . ?
C01B C02P C02Z C030 0.5(12) . . . . ?
C01C C00W C01L C01S -0.9(7) . . . . ?
C01C C01P C01R C01S -0.2(7) . . . . ?
C01D C025 C02A C02F -0.4(10) . . . . ?
C01E C00G C012 C01A 41.1(6) . . . . ?
C01E C00G C012 C01G -85.6(5) . . . . ?
C01E C00K C00Z C00V 48.0(6) . . . . ?
C01E C00K C00Z C01D -80.5(5) . . . . ?
C01F C00B C011 N008 -1.7(10) . . . . ?
C01F C00B C011 C00D 177.4(5) . . . . ?
C01F C01X C01Z C018 0.5(9) . . . . ?
C01G C012 C01A C024 -27.3(6) . . . . ?
C01G C012 C01A C028 156.7(4) . . . . ?
C01G C022 C02W C02X -1.6(10) . . . . ?
C01G C02E C02U C02X -0.8(11) . . . . ?
C01H C00S C01N C021 2.2(7) . . . . ?
C01H C02H C02J C021 2.4(9) . . . . ?
C01I C01K C01O C018 0.8(8) . . . . ?
C01J C00O C013 C00Q -0.9(8) . . . . ?
C01L C00W C01C C01P 0.7(7) . . . . ?
C01M C02D C02I C01T 1.9(10) . . . . ?
C01N C00S C01H C02H -0.9(7) . . . . ?
C01N C021 C02J C02H -1.1(8) . . . . ?
C01O C018 C01Z C01X 178.8(5) . . . . ?
C01P C01R C01S C01L -0.1(8) . . . . ?
C01T C00M C00U C00R 175.9(4) . . . . ?
C01T C00M C00U C01M 0.0(7) . . . . ?
C01U C00V C00X C017 -2.5(6) . . . . ?
C01U C00V C00Z C00K 90.1(5) . . . . ?
C01U C00V C00Z C01D -142.2(4) . . . . ?
C01V C00Y C02B C02V 0.9(8) . . . . ?
C01V C02O C02T C02V 2.8(9) . . . . ?
C01W C019 C026 C02G 0.4(8) . . . . ?
C01W C01Y C027 C02G -1.2(9) . . . . ?
C01Y C027 C02G C026 0.9(10) . . . . ?
C01Z C018 C01O C01K -179.0(5) . . . . ?
C022 C01G C02E C02U 0.5(8) . . . . ?
C022 C02W C02X C02U 1.3(11) . . . . ?
C024 C01A C028 C02M 2.1(8) . . . . ?
C025 C01D C029 C023 2.4(7) . . . . ?
C025 C02A C02F C023 2.2(10) . . . . ?
C026 C019 C01W C01Y -0.6(7) . . . . ?
C028 C01A C024 C02R -0.8(7) . . . . ?
C029 C01D C025 C02A -1.9(8) . . . . ?
C029 C023 C02F C02A -1.6(9) . . . . ?
C02B C00Y C01V C02O -0.8(7) . . . . ?
C02C C016 C01B C02K -158.1(5) . . . . ?
C02C C016 C01B C02P 24.2(6) . . . . ?
C02C C02Q C02S C033 -4.6(11) . . . . ?
C02E C01G C022 C02W 0.6(8) . . . . ?
C02E C02U C02X C02W -0.2(12) . . . . ?
C02F C023 C029 C01D -0.7(8) . . . . ?
C02K C01B C02P C02Z -1.3(9) . . . . ?
C02K C02Y C030 C02Z -0.7(14) . . . . ?
C02M C02L C02R C024 1.3(10) . . . . ?
C02O C02T C02V C02B -2.7(10) . . . . ?
C02P C01B C02K C02Y 1.2(9) . . . . ?
C02P C02Z C030 C02Y 0.5(14) . . . . ?
C02Q C02C C032 C031 -5.4(11) . . . . ?
C02Q C02S C033 C031 -0.3(12) . . . . ?
C02R C02L C02M C028 -0.1(10) . . . . ?
C032 C02C C02Q C02S 7.5(11) . . . . ?
C032 C031 C033 C02S 1.9(14) . . . . ?
C033 C031 C032 C02C 0.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.756
_oxdiff_exptl_absorpt_empirical_full_min 0.386
####################################################################### 
# 
# 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_vl334l
_audit_block_doi                 10.5517/ccdc.csd.cc2qgx7c
_database_code_depnum_ccdc_archive 'CCDC 2516773'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d6gc00831c 2026
loop_
_audit_author_name
_audit_author_address
'Yaxu Liu'
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Pd(IPr#)Cl2(OH2)
_chemical_formula_moiety         'C93 H74 Cl2 N2 O Pd, C H2 Cl2, 1[CH2Cl2]'
_chemical_formula_sum            'C95 H78 Cl6 N2 O Pd'
_chemical_formula_weight         1582.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C186 H144 Cl4 N4 Pd2'
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4613(3)
_cell_length_b                   16.7550(4)
_cell_length_c                   16.9010(4)
_cell_angle_alpha                97.331(2)
_cell_angle_beta                 94.758(2)
_cell_angle_gamma                90.248(2)
_cell_volume                     4047.16(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17536
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6910
_cell_measurement_theta_min      3.0380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -1 -5 0.0353
3 10 -2 0.0418
9 3 0 0.0570
1 5 9 0.0282
-9 -1 5 0.0548
-4 -10 2 0.0417
8 -1 5 0.0332
-2 10 -5 0.0361
3 -4 -9 0.0557
-7 -5 -5 0.0370

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.0600 -0.6335 -4.6487 0.0877 0.3696 0.9251
3.3419 10.1136 -2.4456 0.1742 0.7308 -0.6600
8.8709 3.3858 -0.3653 -0.3163 0.0748 -0.9457
0.7261 4.9761 8.8893 0.7860 -0.1888 -0.5887
-8.5325 -0.6051 5.3842 0.7623 -0.1819 0.6211
-3.8697 -9.8830 2.0041 -0.1637 -0.6812 0.7135
7.7636 -1.3968 5.3652 -0.1276 -0.5359 -0.8346
-1.9367 9.6896 -5.4693 0.2326 0.9710 -0.0545
2.7064 -3.8662 -9.4105 -0.9429 0.2260 0.2446
-6.5631 -5.0547 -4.5694 -0.2065 0.0505 0.9771

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.893
_diffrn_reflns_theta_min         2.645
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    2.50    --  -41.68  38.00-120.00   99
  2  ω    -87.00  -6.00   1.00    2.50    --  -41.68 125.00 150.00   81
  3  ω    -70.00  31.00   1.00    2.50    --  -41.68  57.00  90.00  101
  4  ω   -115.00 -14.00   1.00    2.50    --  -41.68 -57.00 -60.00  101
  5  ω     33.00 132.00   1.00   13.50    --  106.01 -45.00 150.00   99
  6  ω     33.00 132.00   1.00   13.50    --  106.01 -45.00  30.00   99
  7  ω    103.00 178.00   1.00   13.50    --  106.01  77.00  30.00   75
  8  ω     23.00 107.00   1.00   13.50    --  106.01 -94.00   0.00   84
  9  ω     33.00 112.00   1.00   13.50    --  106.01-125.00 -90.00   79
 10  ω     34.00 135.00   1.00   13.50    --  106.01 -61.00 -90.00  101
 11  ω     33.00 112.00   1.00   13.50    --  106.01-125.00-150.00   79
 12  ω     33.00 132.00   1.00   13.50    --  106.01 -45.00 -30.00   99
 13  ω     23.00 107.00   1.00   13.50    --  106.01 -94.00  90.00   84
 14  ω     23.00 107.00   1.00   13.50    --  106.01 -94.00 -96.00   84
 15  ω     18.00 178.00   1.00   13.50    --  106.01   0.00  30.00  160
 16  ω   -115.00 -14.00   1.00    2.50    --  -41.68 -57.00 120.00  101
 17  ω      9.00  33.00   1.00    2.50    --   41.68  79.00-113.77   24
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0521014000
_diffrn_orient_matrix_UB_12      0.0500754000
_diffrn_orient_matrix_UB_13      0.0646421000
_diffrn_orient_matrix_UB_21      -0.0186368000
_diffrn_orient_matrix_UB_22      0.0648648000
_diffrn_orient_matrix_UB_23      -0.0560288000
_diffrn_orient_matrix_UB_31      -0.0914766000
_diffrn_orient_matrix_UB_32      -0.0433709000
_diffrn_orient_matrix_UB_33      -0.0344772000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13743
_reflns_number_total             15994
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         15994
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+1.8102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H94A,H94B} of C94
 At 1.5 times of:
  {H1A,H1B} of C94
2. Restrained distances
 O1-H1A = O1-H1B
 0.84 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C68(H68), C10(H10), C81(H81), C55(H55), C23(H23), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C94(H94A,H94B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C2(H2), C8(H8), C53(H53), C18(H18), C29(H29), C76(H76),
 C16(H16), C51(H51), C87(H87), C28(H28), C22(H22), C38(H38), C57(H57), C86(H86),
  C77(H77), C80(H80), C15(H15), C21(H21), C74(H74), C19(H19), C48(H48),
 C25(H25), C42(H42), C67(H67), C79(H79), C44(H44), C78(H78), C83(H83), C47(H47),
  C27(H27), C73(H73), C85(H85), C20(H20), C61(H61), C31(H31), C93(H93),
 C63(H63), C84(H84), C12(H12), C26(H26), C72(H72), C70(H70), C89(H89), C64(H64),
  C35(H35), C45(H45), C39(H39), C14(H14), C41(H41), C92(H92), C58(H58),
 C66(H66), C40(H40), C34(H34), C65(H65), C46(H46), C91(H91), C60(H60), C90(H90),
  C71(H71), C59(H59), C13(H13), C33(H33), C32(H32)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.40172(2) 0.55851(2) 0.35185(2) 0.01797(5) Uani 1 1 d . . . . .
Cl1 Cl 0.43847(3) 0.64267(3) 0.26208(3) 0.02265(10) Uani 1 1 d . . . . .
Cl2 Cl 0.36817(4) 0.47324(3) 0.44222(3) 0.02416(11) Uani 1 1 d . . . . .
Cl3 Cl 0.78189(5) 0.70707(5) 0.24061(5) 0.04829(17) Uani 1 1 d . . . . .
Cl4 Cl 0.62019(12) 0.80496(12) 0.22275(12) 0.1374(8) Uani 1 1 d . . . . .
O1 O 0.52370(12) 0.60190(10) 0.42296(11) 0.0276(3) Uani 1 1 d D . . . .
N2 N 0.27120(12) 0.44438(10) 0.24770(11) 0.0181(3) Uani 1 1 d . . . . .
N1 N 0.22165(12) 0.56671(10) 0.25661(11) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.19021(14) 0.76490(12) 0.37725(13) 0.0195(4) Uani 1 1 d . . . . .
H6 H 0.182690 0.786137 0.431152 0.023 Uiso 1 1 calc R U . . .
C1 C 0.29185(14) 0.52059(12) 0.28251(13) 0.0183(4) Uani 1 1 d . . . . .
C5 C 0.19765(14) 0.68185(12) 0.35779(13) 0.0189(4) Uani 1 1 d . . . . .
C7 C 0.19344(14) 0.81743(12) 0.32037(14) 0.0204(4) Uani 1 1 d . . . . .
C82 C 0.55841(15) 0.41820(13) 0.18852(13) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.18845(15) 0.44327(13) 0.19975(13) 0.0200(4) Uani 1 1 d . . . . .
H3 H 0.159376 0.397463 0.168438 0.024 Uiso 1 1 calc R U . . .
C52 C 0.42076(15) 0.23785(12) 0.29983(13) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.15705(15) 0.51894(13) 0.20579(13) 0.0209(4) Uani 1 1 d . . . . .
H2 H 0.101236 0.536541 0.180186 0.025 Uiso 1 1 calc R U . . .
C68 C 0.47397(15) 0.16559(13) 0.32499(14) 0.0230(4) Uani 1 1 d . . . . .
H68 H 0.538832 0.170943 0.309700 0.028 Uiso 1 1 calc R U . . .
C54 C 0.41279(15) 0.36293(12) 0.24071(13) 0.0187(4) Uani 1 1 d . . . . .
C10 C 0.18304(14) 0.62502(12) 0.41923(13) 0.0198(4) Uani 1 1 d . . . . .
H10 H 0.234613 0.585489 0.415774 0.024 Uiso 1 1 calc R U . . .
C11 C 0.09295(15) 0.57632(13) 0.39763(14) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.20572(15) 0.78604(12) 0.24168(13) 0.0211(4) Uani 1 1 d . . . . .
H8 H 0.207554 0.821640 0.202347 0.025 Uiso 1 1 calc R U . . .
C81 C 0.45338(14) 0.42149(12) 0.19066(13) 0.0195(4) Uani 1 1 d . . . . .
H81 H 0.439652 0.476611 0.216842 0.023 Uiso 1 1 calc R U . . .
C53 C 0.46159(15) 0.29574(13) 0.26134(13) 0.0209(4) Uani 1 1 d . . . . .
H53 H 0.524173 0.289473 0.248761 0.025 Uiso 1 1 calc R U . . .
C17 C 0.18826(15) 0.66458(12) 0.50609(13) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.26408(16) 0.64898(14) 0.55814(15) 0.0258(5) Uani 1 1 d . . . . .
H18 H 0.311669 0.614662 0.538927 0.031 Uiso 1 1 calc R U . . .
C30 C 0.08811(17) 0.93273(13) 0.29802(14) 0.0252(5) Uani 1 1 d . . . . .
C29 C 0.11286(17) 0.94091(14) 0.47625(15) 0.0270(5) Uani 1 1 d . . . . .
H29 H 0.052087 0.929543 0.451334 0.032 Uiso 1 1 calc R U . . .
C76 C 0.40615(17) 0.14743(14) 0.45675(15) 0.0281(5) Uani 1 1 d . . . . .
H76 H 0.352817 0.121984 0.427383 0.034 Uiso 1 1 calc R U . . .
C24 C 0.18830(16) 0.93543(12) 0.42981(14) 0.0228(4) Uani 1 1 d . . . . .
C16 C 0.08786(16) 0.50034(14) 0.42241(15) 0.0256(5) Uani 1 1 d . . . . .
H16 H 0.140261 0.480411 0.451040 0.031 Uiso 1 1 calc R U . . .
C51 C 0.32846(15) 0.24685(13) 0.31542(14) 0.0221(4) Uani 1 1 d . . . . .
H51 H 0.299101 0.206001 0.338983 0.026 Uiso 1 1 calc R U . . .
C55 C 0.17471(15) 0.31433(13) 0.31387(14) 0.0231(4) Uani 1 1 d . . . . .
H55 H 0.156475 0.371986 0.324158 0.028 Uiso 1 1 calc R U . . .
C87 C 0.60138(16) 0.35930(14) 0.13917(14) 0.0251(5) Uani 1 1 d . . . . .
H87 H 0.564575 0.319225 0.105806 0.030 Uiso 1 1 calc R U . . .
C56 C 0.11401(16) 0.27544(13) 0.24028(15) 0.0255(5) Uani 1 1 d . . . . .
C69 C 0.43457(16) 0.08576(13) 0.28115(15) 0.0246(4) Uani 1 1 d . . . . .
C75 C 0.47956(16) 0.17092(13) 0.41601(15) 0.0242(5) Uani 1 1 d . . . . .
C62 C 0.16066(15) 0.27597(14) 0.38957(15) 0.0250(5) Uani 1 1 d . . . . .
C49 C 0.32202(14) 0.37258(12) 0.26277(13) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.21539(14) 0.70365(12) 0.21908(13) 0.0197(4) Uani 1 1 d . . . . .
C28 C 0.12539(18) 0.96281(15) 0.55863(15) 0.0300(5) Uani 1 1 d . . . . .
H28 H 0.073239 0.966712 0.589516 0.036 Uiso 1 1 calc R U . . .
C23 C 0.17911(15) 0.90782(12) 0.33979(14) 0.0214(4) Uani 1 1 d . . . . .
H23 H 0.230169 0.935267 0.316678 0.026 Uiso 1 1 calc R U . . .
C50 C 0.27740(15) 0.31316(12) 0.29794(13) 0.0203(4) Uani 1 1 d . . . . .
C22 C 0.11901(16) 0.71429(13) 0.53591(15) 0.0253(5) Uani 1 1 d . . . . .
H22 H 0.065860 0.724072 0.501757 0.030 Uiso 1 1 calc R U . . .
C37 C 0.12482(17) 0.65364(13) 0.08739(14) 0.0252(5) Uani 1 1 d . . . . .
C38 C 0.04379(18) 0.68574(16) 0.11602(15) 0.0313(5) Uani 1 1 d . . . . .
H38 H 0.046756 0.720134 0.165436 0.038 Uiso 1 1 calc R U . . .
C57 C 0.02027(17) 0.29384(16) 0.23249(17) 0.0323(5) Uani 1 1 d . . . . .
H57 H -0.005211 0.329288 0.273231 0.039 Uiso 1 1 calc R U . . .
C86 C 0.69758(17) 0.35825(15) 0.13797(15) 0.0287(5) Uani 1 1 d . . . . .
H86 H 0.726062 0.317218 0.104594 0.034 Uiso 1 1 calc R U . . .
C77 C 0.41009(18) 0.16080(15) 0.53983(16) 0.0314(5) Uani 1 1 d . . . . .
H77 H 0.359270 0.144945 0.566762 0.038 Uiso 1 1 calc R U . . .
C88 C 0.40375(15) 0.41383(14) 0.10638(14) 0.0225(4) Uani 1 1 d . . . . .
C80 C 0.55862(17) 0.20500(14) 0.46087(16) 0.0286(5) Uani 1 1 d . . . . .
H80 H 0.610355 0.219389 0.434239 0.034 Uiso 1 1 calc R U . . .
C15 C 0.00774(18) 0.45323(15) 0.40607(16) 0.0312(5) Uani 1 1 d . . . . .
H15 H 0.005507 0.401538 0.423359 0.037 Uiso 1 1 calc R U . . .
C21 C 0.12675(18) 0.74982(15) 0.61520(16) 0.0305(5) Uani 1 1 d . . . . .
H21 H 0.079828 0.784878 0.634426 0.037 Uiso 1 1 calc R U . . .
C74 C 0.45091(17) 0.01386(14) 0.31318(16) 0.0280(5) Uani 1 1 d . . . . .
H74 H 0.483973 0.014926 0.364285 0.034 Uiso 1 1 calc R U . . .
C43 C 0.27587(17) 0.72821(13) 0.08638(13) 0.0231(4) Uani 1 1 d . . . . .
C19 C 0.27072(18) 0.68317(16) 0.63795(15) 0.0315(5) Uani 1 1 d . . . . .
H19 H 0.322192 0.671308 0.672998 0.038 Uiso 1 1 calc R U . . .
C48 C 0.37147(17) 0.72079(14) 0.08493(14) 0.0264(5) Uani 1 1 d . . . . .
H48 H 0.402550 0.681219 0.112332 0.032 Uiso 1 1 calc R U . . .
C25 C 0.27632(17) 0.95226(15) 0.46787(16) 0.0305(5) Uani 1 1 d . . . . .
H25 H 0.328582 0.949045 0.437125 0.037 Uiso 1 1 calc R U . . .
C42 C 0.11830(19) 0.60384(15) 0.01422(15) 0.0304(5) Uani 1 1 d . . . . .
H42 H 0.172867 0.581485 -0.006667 0.037 Uiso 1 1 calc R U . . .
C67 C 0.19566(18) 0.31479(15) 0.46338(16) 0.0309(5) Uani 1 1 d . . . . .
H67 H 0.225452 0.365837 0.466146 0.037 Uiso 1 1 calc R U . . .
C79 C 0.56271(19) 0.21819(15) 0.54411(18) 0.0357(6) Uani 1 1 d . . . . .
H79 H 0.616877 0.241624 0.573880 0.043 Uiso 1 1 calc R U . . .
C44 C 0.23182(18) 0.78666(14) 0.04502(15) 0.0287(5) Uani 1 1 d . . . . .
H44 H 0.166525 0.792654 0.045079 0.034 Uiso 1 1 calc R U . . .
C78 C 0.4877(2) 0.19710(15) 0.58355(16) 0.0340(6) Uani 1 1 d . . . . .
H78 H 0.489496 0.207503 0.640246 0.041 Uiso 1 1 calc R U . . .
C36 C 0.22141(16) 0.67192(13) 0.13081(13) 0.0221(4) Uani 1 1 d . . . . .
H36 H 0.255344 0.619915 0.128719 0.026 Uiso 1 1 calc R U . . .
C83 C 0.61376(17) 0.47618(14) 0.23673(16) 0.0290(5) Uani 1 1 d . . . . .
H83 H 0.585732 0.516423 0.271357 0.035 Uiso 1 1 calc R U . . .
C47 C 0.42230(19) 0.77032(16) 0.04402(15) 0.0323(5) Uani 1 1 d . . . . .
H47 H 0.487680 0.764893 0.044199 0.039 Uiso 1 1 calc R U . . .
C27 C 0.21324(19) 0.97887(16) 0.59563(16) 0.0341(5) Uani 1 1 d . . . . .
H27 H 0.221864 0.993388 0.651972 0.041 Uiso 1 1 calc R U . . .
C73 C 0.41939(19) -0.05927(14) 0.27123(17) 0.0334(5) Uani 1 1 d . . . . .
H73 H 0.430876 -0.107581 0.294106 0.040 Uiso 1 1 calc R U . . .
C85 C 0.75153(16) 0.41710(16) 0.18551(17) 0.0327(5) Uani 1 1 d . . . . .
H85 H 0.817087 0.417128 0.184298 0.039 Uiso 1 1 calc R U . . .
C4 C 0.21268(14) 0.65267(12) 0.27839(13) 0.0181(4) Uani 1 1 d . . . . .
C20 C 0.2029(2) 0.73423(16) 0.66645(16) 0.0341(5) Uani 1 1 d . . . . .
H20 H 0.208243 0.758508 0.720616 0.041 Uiso 1 1 calc R U . . .
C61 C 0.14891(18) 0.22266(16) 0.18003(17) 0.0337(5) Uani 1 1 d . . . . .
H61 H 0.212541 0.208656 0.184584 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0845(2) 1.00602(16) 0.26814(18) 0.0378(6) Uani 1 1 d . . . . .
H31 H 0.138668 1.039111 0.272745 0.045 Uiso 1 1 calc R U . . .
C93 C 0.40282(18) 0.48102(16) 0.06564(16) 0.0320(5) Uani 1 1 d . . . . .
H93 H 0.433466 0.529273 0.090156 0.038 Uiso 1 1 calc R U . . .
C63 C 0.11818(17) 0.20097(15) 0.38702(17) 0.0307(5) Uani 1 1 d . . . . .
H63 H 0.093340 0.173328 0.337156 0.037 Uiso 1 1 calc R U . . .
C84 C 0.70951(18) 0.47594(16) 0.23485(19) 0.0361(6) Uani 1 1 d . . . . .
H84 H 0.746417 0.516373 0.267610 0.043 Uiso 1 1 calc R U . . .
C12 C 0.01627(18) 0.60438(15) 0.35648(18) 0.0347(6) Uani 1 1 d . . . . .
H12 H 0.018255 0.656052 0.339124 0.042 Uiso 1 1 calc R U . . .
C26 C 0.28905(19) 0.97368(17) 0.55001(17) 0.0367(6) Uani 1 1 d . . . . .
H26 H 0.349753 0.984840 0.575161 0.044 Uiso 1 1 calc R U . . .
C72 C 0.3716(2) -0.06249(16) 0.19670(18) 0.0377(6) Uani 1 1 d . . . . .
H72 H 0.350526 -0.112617 0.168016 0.045 Uiso 1 1 calc R U . . .
C70 C 0.3861(2) 0.08139(15) 0.20603(17) 0.0373(6) Uani 1 1 d . . . . .
H70 H 0.374288 0.129451 0.182802 0.045 Uiso 1 1 calc R U . . .
C89 C 0.35912(18) 0.34379(16) 0.06940(16) 0.0320(5) Uani 1 1 d . . . . .
H89 H 0.359758 0.297245 0.096171 0.038 Uiso 1 1 calc R U . . .
C64 C 0.11170(19) 0.16591(17) 0.45697(19) 0.0382(6) Uani 1 1 d . . . . .
H64 H 0.083606 0.114166 0.454228 0.046 Uiso 1 1 calc R U . . .
C35 C 0.00827(18) 0.88507(14) 0.28929(16) 0.0307(5) Uani 1 1 d . . . . .
H35 H 0.009761 0.834532 0.309212 0.037 Uiso 1 1 calc R U . . .
C45 C 0.2825(2) 0.83603(15) 0.00387(16) 0.0338(5) Uani 1 1 d . . . . .
H45 H 0.251778 0.875636 -0.023702 0.041 Uiso 1 1 calc R U . . .
C39 C -0.04183(19) 0.66800(18) 0.07296(17) 0.0382(6) Uani 1 1 d . . . . .
H39 H -0.096738 0.690164 0.093359 0.046 Uiso 1 1 calc R U . . .
C14 C -0.06851(18) 0.48176(16) 0.36469(18) 0.0353(6) Uani 1 1 d . . . . .
H14 H -0.123551 0.449791 0.353084 0.042 Uiso 1 1 calc R U . . .
C41 C 0.0326(2) 0.58677(17) -0.02820(16) 0.0391(6) Uani 1 1 d . . . . .
H41 H 0.029121 0.552831 -0.077911 0.047 Uiso 1 1 calc R U . . .
C92 C 0.3577(2) 0.4783(2) -0.01032(18) 0.0420(7) Uani 1 1 d . . . . .
H92 H 0.357929 0.524431 -0.037638 0.050 Uiso 1 1 calc R U . . .
C58 C -0.03668(19) 0.26096(17) 0.16575(19) 0.0384(6) Uani 1 1 d . . . . .
H58 H -0.100577 0.274080 0.161183 0.046 Uiso 1 1 calc R U . . .
C66 C 0.1882(2) 0.28095(18) 0.53309(17) 0.0379(6) Uani 1 1 d . . . . .
H66 H 0.212122 0.309080 0.583021 0.046 Uiso 1 1 calc R U . . .
C40 C -0.0473(2) 0.61847(19) 0.00094(17) 0.0399(6) Uani 1 1 d . . . . .
H40 H -0.105764 0.606352 -0.028276 0.048 Uiso 1 1 calc R U . . .
C34 C -0.0738(2) 0.91004(18) 0.25190(18) 0.0388(6) Uani 1 1 d . . . . .
H34 H -0.127834 0.876647 0.246165 0.047 Uiso 1 1 calc R U . . .
C65 C 0.14590(19) 0.20599(18) 0.53033(18) 0.0387(6) Uani 1 1 d . . . . .
H65 H 0.140503 0.182565 0.578082 0.046 Uiso 1 1 calc R U . . .
C46 C 0.3775(2) 0.82779(16) 0.00287(16) 0.0365(6) Uani 1 1 d . . . . .
H46 H 0.411979 0.861195 -0.025766 0.044 Uiso 1 1 calc R U . . .
C91 C 0.3122(2) 0.4086(2) -0.04644(17) 0.0461(7) Uani 1 1 d . . . . .
H91 H 0.280476 0.406995 -0.098141 0.055 Uiso 1 1 calc R U . . .
C60 C 0.0921(2) 0.19007(19) 0.11322(18) 0.0425(6) Uani 1 1 d . . . . .
H60 H 0.117223 0.154483 0.072363 0.051 Uiso 1 1 calc R U . . .
C90 C 0.3133(2) 0.3413(2) -0.00679(18) 0.0433(7) Uani 1 1 d . . . . .
H90 H 0.282767 0.293091 -0.031599 0.052 Uiso 1 1 calc R U . . .
C71 C 0.3548(2) 0.00836(18) 0.16445(19) 0.0463(7) Uani 1 1 d . . . . .
H71 H 0.321629 0.006961 0.113370 0.056 Uiso 1 1 calc R U . . .
C59 C -0.0004(2) 0.20926(18) 0.10612(18) 0.0414(7) Uani 1 1 d . . . . .
H59 H -0.039212 0.187056 0.060415 0.050 Uiso 1 1 calc R U . . .
C13 C -0.06450(19) 0.55701(18) 0.3402(2) 0.0428(7) Uani 1 1 d . . . . .
H13 H -0.117216 0.576875 0.311912 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0766(2) 0.9837(2) 0.2231(2) 0.0476(7) Uani 1 1 d . . . . .
H33 H -0.132554 1.001152 0.197568 0.057 Uiso 1 1 calc R U . . .
C32 C 0.0020(2) 1.0315(2) 0.2314(2) 0.0524(8) Uani 1 1 d . . . . .
H32 H 0.000069 1.082342 0.212037 0.063 Uiso 1 1 calc R U . . .
C94 C 0.6615(3) 0.7140(3) 0.2455(3) 0.0676(11) Uani 1 1 d . . . . .
H94A H 0.630308 0.670266 0.207662 0.081 Uiso 1 1 calc R U . . .
H94B H 0.646169 0.706596 0.300131 0.081 Uiso 1 1 calc R U . . .
H1A H 0.533(4) 0.577(3) 0.463(2) 0.101 Uiso 1 1 d D U . . .
H1B H 0.525(4) 0.6512(9) 0.439(3) 0.101 Uiso 1 1 d D 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
Pd1 Cl1 2.2904(5) . ?
Pd1 Cl2 2.2986(5) . ?
Pd1 O1 2.1211(16) . ?
Pd1 C1 1.948(2) . ?
Cl3 C94 1.753(4) . ?
Cl4 C94 1.716(5) . ?
O1 H1A 0.838(10) . ?
O1 H1B 0.834(10) . ?
N2 C1 1.357(3) . ?
N2 C3 1.387(3) . ?
N2 C49 1.451(3) . ?
N1 C1 1.356(3) . ?
N1 C2 1.391(3) . ?
N1 C4 1.449(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.395(3) . ?
C6 C7 1.387(3) . ?
C5 C10 1.522(3) . ?
C5 C4 1.403(3) . ?
C7 C8 1.392(3) . ?
C7 C23 1.527(3) . ?
C82 C81 1.523(3) . ?
C82 C87 1.392(3) . ?
C82 C83 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.343(3) . ?
C52 C68 1.524(3) . ?
C52 C53 1.390(3) . ?
C52 C51 1.387(3) . ?
C2 H2 0.9500 . ?
C68 H68 1.0000 . ?
C68 C69 1.528(3) . ?
C68 C75 1.525(3) . ?
C54 C81 1.520(3) . ?
C54 C53 1.398(3) . ?
C54 C49 1.399(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.527(3) . ?
C10 C17 1.528(3) . ?
C11 C16 1.394(3) . ?
C11 C12 1.376(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C81 H81 1.0000 . ?
C81 C88 1.531(3) . ?
C53 H53 0.9500 . ?
C17 C18 1.395(3) . ?
C17 C22 1.391(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C30 C23 1.526(3) . ?
C30 C31 1.386(3) . ?
C30 C35 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C24 1.393(3) . ?
C29 C28 1.390(4) . ?
C76 H76 0.9500 . ?
C76 C75 1.394(4) . ?
C76 C77 1.390(4) . ?
C24 C23 1.527(3) . ?
C24 C25 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.386(3) . ?
C55 H55 1.0000 . ?
C55 C56 1.533(3) . ?
C55 C62 1.531(3) . ?
C55 C50 1.531(3) . ?
C87 H87 0.9500 . ?
C87 C86 1.393(3) . ?
C56 C57 1.391(3) . ?
C56 C61 1.390(4) . ?
C69 C74 1.396(3) . ?
C69 C70 1.391(4) . ?
C75 C80 1.396(3) . ?
C62 C67 1.386(4) . ?
C62 C63 1.390(3) . ?
C49 C50 1.404(3) . ?
C9 C36 1.528(3) . ?
C9 C4 1.400(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.378(4) . ?
C23 H23 1.0000 . ?
C22 H22 0.9500 . ?
C22 C21 1.390(4) . ?
C37 C38 1.389(4) . ?
C37 C42 1.397(3) . ?
C37 C36 1.534(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(4) . ?
C86 H86 0.9500 . ?
C86 C85 1.383(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.384(4) . ?
C88 C93 1.392(3) . ?
C88 C89 1.387(3) . ?
C80 H80 0.9500 . ?
C80 C79 1.392(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.391(4) . ?
C74 H74 0.9500 . ?
C74 C73 1.390(4) . ?
C43 C48 1.391(3) . ?
C43 C44 1.400(3) . ?
C43 C36 1.532(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.389(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.383(4) . ?
C79 H79 0.9500 . ?
C79 C78 1.387(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(4) . ?
C78 H78 0.9500 . ?
C36 H36 1.0000 . ?
C83 H83 0.9500 . ?
C83 C84 1.388(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(4) . ?
C73 H73 0.9500 . ?
C73 C72 1.380(4) . ?
C85 H85 0.9500 . ?
C85 C84 1.384(4) . ?
C20 H20 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.390(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(4) . ?
C93 H93 0.9500 . ?
C93 C92 1.387(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(4) . ?
C84 H84 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.397(4) . ?
C26 H26 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.382(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.394(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.390(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.376(5) . ?
C92 H92 0.9500 . ?
C92 C91 1.383(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.388(4) . ?
C40 H40 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.383(4) . ?
C65 H65 0.9500 . ?
C46 H46 0.9500 . ?
C91 H91 0.9500 . ?
C91 C90 1.383(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.377(5) . ?
C90 H90 0.9500 . ?
C71 H71 0.9500 . ?
C59 H59 0.9500 . ?
C13 H13 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.376(5) . ?
C32 H32 0.9500 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?

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
Cl1 Pd1 Cl2 178.745(19) . . ?
O1 Pd1 Cl1 87.40(5) . . ?
O1 Pd1 Cl2 91.69(5) . . ?
C1 Pd1 Cl1 90.15(6) . . ?
C1 Pd1 Cl2 90.74(6) . . ?
C1 Pd1 O1 177.45(8) . . ?
Pd1 O1 H1A 111(4) . . ?
Pd1 O1 H1B 115(4) . . ?
H1A O1 H1B 109(5) . . ?
C1 N2 C3 109.86(17) . . ?
C1 N2 C49 126.17(18) . . ?
C3 N2 C49 123.75(17) . . ?
C1 N1 C2 109.80(17) . . ?
C1 N1 C4 126.19(17) . . ?
C2 N1 C4 124.00(17) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C7 C6 C5 122.1(2) . . ?
N2 C1 Pd1 127.81(15) . . ?
N1 C1 Pd1 126.23(15) . . ?
N1 C1 N2 105.90(17) . . ?
C6 C5 C10 120.9(2) . . ?
C6 C5 C4 117.56(19) . . ?
C4 C5 C10 121.43(18) . . ?
C6 C7 C8 118.69(19) . . ?
C6 C7 C23 122.5(2) . . ?
C8 C7 C23 118.68(19) . . ?
C87 C82 C81 122.3(2) . . ?
C83 C82 C81 119.3(2) . . ?
C83 C82 C87 118.4(2) . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.32(18) . . ?
C2 C3 H3 126.3 . . ?
C53 C52 C68 122.2(2) . . ?
C51 C52 C68 119.5(2) . . ?
C51 C52 C53 118.3(2) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.11(18) . . ?
C3 C2 H2 126.4 . . ?
C52 C68 H68 107.0 . . ?
C52 C68 C69 112.55(18) . . ?
C52 C68 C75 108.56(18) . . ?
C69 C68 H68 107.0 . . ?
C75 C68 H68 107.0 . . ?
C75 C68 C69 114.23(19) . . ?
C53 C54 C81 121.8(2) . . ?
C53 C54 C49 118.2(2) . . ?
C49 C54 C81 119.95(18) . . ?
C5 C10 H10 106.4 . . ?
C5 C10 C11 111.10(17) . . ?
C5 C10 C17 115.14(17) . . ?
C11 C10 H10 106.4 . . ?
C11 C10 C17 110.75(18) . . ?
C17 C10 H10 106.4 . . ?
C16 C11 C10 118.1(2) . . ?
C12 C11 C10 123.3(2) . . ?
C12 C11 C16 118.6(2) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C82 C81 H81 106.1 . . ?
C82 C81 C88 111.75(18) . . ?
C54 C81 C82 114.72(17) . . ?
C54 C81 H81 106.1 . . ?
C54 C81 C88 111.27(17) . . ?
C88 C81 H81 106.1 . . ?
C52 C53 C54 121.6(2) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C18 C17 C10 119.0(2) . . ?
C22 C17 C10 122.4(2) . . ?
C22 C17 C18 118.5(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.7 . . ?
C31 C30 C23 119.0(2) . . ?
C31 C30 C35 118.5(2) . . ?
C35 C30 C23 122.6(2) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C24 120.8(2) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C77 C76 C75 120.7(2) . . ?
C29 C24 C23 123.0(2) . . ?
C25 C24 C29 118.3(2) . . ?
C25 C24 C23 118.6(2) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.3(2) . . ?
C15 C16 H16 119.4 . . ?
C52 C51 H51 118.7 . . ?
C50 C51 C52 122.5(2) . . ?
C50 C51 H51 118.7 . . ?
C56 C55 H55 107.4 . . ?
C62 C55 H55 107.4 . . ?
C62 C55 C56 113.11(19) . . ?
C62 C55 C50 110.24(18) . . ?
C50 C55 H55 107.4 . . ?
C50 C55 C56 111.07(19) . . ?
C82 C87 H87 119.5 . . ?
C82 C87 C86 121.0(2) . . ?
C86 C87 H87 119.5 . . ?
C57 C56 C55 119.2(2) . . ?
C61 C56 C55 122.7(2) . . ?
C61 C56 C57 118.2(2) . . ?
C74 C69 C68 120.8(2) . . ?
C70 C69 C68 121.4(2) . . ?
C70 C69 C74 117.7(2) . . ?
C76 C75 C68 122.4(2) . . ?
C76 C75 C80 118.3(2) . . ?
C80 C75 C68 119.2(2) . . ?
C67 C62 C55 119.4(2) . . ?
C67 C62 C63 118.1(2) . . ?
C63 C62 C55 122.4(2) . . ?
C54 C49 N2 119.99(19) . . ?
C54 C49 C50 121.39(19) . . ?
C50 C49 N2 118.61(19) . . ?
C8 C9 C36 119.44(19) . . ?
C8 C9 C4 117.9(2) . . ?
C4 C9 C36 122.54(18) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C7 C23 C24 112.20(18) . . ?
C7 C23 H23 106.8 . . ?
C30 C23 C7 110.72(18) . . ?
C30 C23 C24 113.22(18) . . ?
C30 C23 H23 106.8 . . ?
C24 C23 H23 106.8 . . ?
C51 C50 C55 117.77(19) . . ?
C51 C50 C49 117.8(2) . . ?
C49 C50 C55 124.37(19) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C38 C37 C42 118.3(2) . . ?
C38 C37 C36 123.4(2) . . ?
C42 C37 C36 118.2(2) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(2) . . ?
C39 C38 H38 119.7 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.8(3) . . ?
C58 C57 H57 119.6 . . ?
C87 C86 H86 120.1 . . ?
C85 C86 C87 119.8(2) . . ?
C85 C86 H86 120.1 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.4(3) . . ?
C78 C77 H77 119.8 . . ?
C93 C88 C81 118.0(2) . . ?
C89 C88 C81 123.2(2) . . ?
C89 C88 C93 118.8(2) . . ?
C75 C80 H80 119.5 . . ?
C79 C80 C75 120.9(2) . . ?
C79 C80 H80 119.5 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C69 C74 H74 119.6 . . ?
C73 C74 C69 120.8(2) . . ?
C73 C74 H74 119.6 . . ?
C48 C43 C44 118.2(2) . . ?
C48 C43 C36 120.0(2) . . ?
C44 C43 C36 121.8(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C43 C48 H48 119.5 . . ?
C47 C48 C43 121.1(2) . . ?
C47 C48 H48 119.5 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C62 C67 H67 119.2 . . ?
C66 C67 C62 121.5(2) . . ?
C66 C67 H67 119.2 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0(2) . . ?
C78 C79 H79 120.0 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(2) . . ?
C45 C44 H44 119.6 . . ?
C77 C78 C79 119.6(2) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C9 C36 C37 111.46(19) . . ?
C9 C36 C43 113.15(18) . . ?
C9 C36 H36 107.2 . . ?
C37 C36 H36 107.2 . . ?
C43 C36 C37 110.20(18) . . ?
C43 C36 H36 107.2 . . ?
C82 C83 H83 119.6 . . ?
C84 C83 C82 120.7(2) . . ?
C84 C83 H83 119.6 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C74 C73 H73 119.6 . . ?
C72 C73 C74 120.7(2) . . ?
C72 C73 H73 119.6 . . ?
C86 C85 H85 120.2 . . ?
C86 C85 C84 119.7(2) . . ?
C84 C85 H85 120.2 . . ?
C5 C4 N1 118.79(18) . . ?
C9 C4 N1 119.15(19) . . ?
C9 C4 C5 122.00(19) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C56 C61 H61 119.5 . . ?
C60 C61 C56 121.0(3) . . ?
C60 C61 H61 119.5 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C88 C93 H93 119.6 . . ?
C92 C93 C88 120.7(3) . . ?
C92 C93 H93 119.6 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.4(2) . . ?
C85 C84 H84 119.8 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C73 C72 H72 120.5 . . ?
C73 C72 C71 119.0(2) . . ?
C71 C72 H72 120.5 . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121.3(3) . . ?
C71 C70 H70 119.3 . . ?
C88 C89 H89 119.8 . . ?
C88 C89 C90 120.4(3) . . ?
C90 C89 H89 119.8 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.5(2) . . ?
C65 C64 H64 119.8 . . ?
C30 C35 H35 119.5 . . ?
C30 C35 C34 121.1(2) . . ?
C34 C35 H35 119.5 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C93 C92 H92 119.9 . . ?
C91 C92 C93 120.2(3) . . ?
C91 C92 H92 119.9 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.1(3) . . ?
C59 C58 H58 119.9 . . ?
C67 C66 H66 119.9 . . ?
C67 C66 C65 120.2(3) . . ?
C65 C66 H66 119.9 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.4(2) . . ?
C41 C40 H40 120.3 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C64 C65 C66 119.0(3) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.6(2) . . ?
C45 C46 H46 120.2 . . ?
C92 C91 H91 120.2 . . ?
C92 C91 C90 119.6(3) . . ?
C90 C91 H91 120.2 . . ?
C61 C60 H60 119.9 . . ?
C59 C60 C61 120.2(3) . . ?
C59 C60 H60 119.9 . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.3(3) . . ?
C91 C90 H90 119.9 . . ?
C72 C71 C70 120.5(3) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H59 120.1 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.1 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
Cl3 C94 H94A 109.2 . . ?
Cl3 C94 H94B 109.2 . . ?
Cl4 C94 Cl3 112.2(3) . . ?
Cl4 C94 H94A 109.2 . . ?
Cl4 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?

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
N2 C3 C2 N1 1.0(3) . . . . ?
N2 C49 C50 C51 -176.94(19) . . . . ?
N2 C49 C50 C55 6.7(3) . . . . ?
C6 C5 C10 C11 110.0(2) . . . . ?
C6 C5 C10 C17 -16.9(3) . . . . ?
C6 C5 C4 N1 179.38(18) . . . . ?
C6 C5 C4 C9 -3.3(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C23 C30 -111.6(2) . . . . ?
C6 C7 C23 C24 16.0(3) . . . . ?
C1 N2 C3 C2 -0.9(3) . . . . ?
C1 N2 C49 C54 -66.1(3) . . . . ?
C1 N2 C49 C50 115.3(2) . . . . ?
C1 N1 C2 C3 -0.7(3) . . . . ?
C1 N1 C4 C5 -66.9(3) . . . . ?
C1 N1 C4 C9 115.7(2) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C5 C6 C7 C23 175.94(19) . . . . ?
C5 C10 C11 C16 151.6(2) . . . . ?
C5 C10 C11 C12 -29.8(3) . . . . ?
C5 C10 C17 C18 -109.5(2) . . . . ?
C5 C10 C17 C22 72.1(3) . . . . ?
C7 C6 C5 C10 -173.06(19) . . . . ?
C7 C6 C5 C4 2.7(3) . . . . ?
C7 C8 C9 C36 175.5(2) . . . . ?
C7 C8 C9 C4 -0.2(3) . . . . ?
C82 C81 C88 C93 -77.0(3) . . . . ?
C82 C81 C88 C89 103.7(3) . . . . ?
C82 C87 C86 C85 -0.9(4) . . . . ?
C82 C83 C84 C85 -0.8(4) . . . . ?
C3 N2 C1 Pd1 -177.17(16) . . . . ?
C3 N2 C1 N1 0.4(2) . . . . ?
C3 N2 C49 C54 119.8(2) . . . . ?
C3 N2 C49 C50 -58.8(3) . . . . ?
C52 C68 C69 C74 -157.9(2) . . . . ?
C52 C68 C69 C70 26.0(3) . . . . ?
C52 C68 C75 C76 80.1(3) . . . . ?
C52 C68 C75 C80 -95.9(2) . . . . ?
C52 C51 C50 C55 176.9(2) . . . . ?
C52 C51 C50 C49 0.3(3) . . . . ?
C2 N1 C1 Pd1 177.82(16) . . . . ?
C2 N1 C1 N2 0.2(2) . . . . ?
C2 N1 C4 C5 112.1(2) . . . . ?
C2 N1 C4 C9 -65.2(3) . . . . ?
C68 C52 C53 C54 -178.1(2) . . . . ?
C68 C52 C51 C50 176.6(2) . . . . ?
C68 C69 C74 C73 -176.4(2) . . . . ?
C68 C69 C70 C71 176.4(3) . . . . ?
C68 C75 C80 C79 173.6(2) . . . . ?
C54 C81 C88 C93 153.3(2) . . . . ?
C54 C81 C88 C89 -26.0(3) . . . . ?
C54 C49 C50 C51 4.5(3) . . . . ?
C54 C49 C50 C55 -171.9(2) . . . . ?
C10 C5 C4 N1 -4.9(3) . . . . ?
C10 C5 C4 C9 172.38(19) . . . . ?
C10 C11 C16 C15 178.9(2) . . . . ?
C10 C11 C12 C13 -178.7(3) . . . . ?
C10 C17 C18 C19 -179.2(2) . . . . ?
C10 C17 C22 C21 -179.4(2) . . . . ?
C11 C10 C17 C18 123.4(2) . . . . ?
C11 C10 C17 C22 -55.0(3) . . . . ?
C11 C16 C15 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C8 C7 C23 C30 65.2(3) . . . . ?
C8 C7 C23 C24 -167.26(19) . . . . ?
C8 C9 C36 C37 -87.8(2) . . . . ?
C8 C9 C36 C43 37.0(3) . . . . ?
C8 C9 C4 N1 179.42(18) . . . . ?
C8 C9 C4 C5 2.1(3) . . . . ?
C81 C82 C87 C86 179.4(2) . . . . ?
C81 C82 C83 C84 -178.5(2) . . . . ?
C81 C54 C53 C52 -173.2(2) . . . . ?
C81 C54 C49 N2 -8.6(3) . . . . ?
C81 C54 C49 C50 169.95(19) . . . . ?
C81 C88 C93 C92 -178.9(2) . . . . ?
C81 C88 C89 C90 178.5(2) . . . . ?
C53 C52 C68 C69 -115.9(2) . . . . ?
C53 C52 C68 C75 116.6(2) . . . . ?
C53 C52 C51 C50 -3.5(3) . . . . ?
C53 C54 C81 C82 -19.2(3) . . . . ?
C53 C54 C81 C88 108.9(2) . . . . ?
C53 C54 C49 N2 175.55(19) . . . . ?
C53 C54 C49 C50 -5.9(3) . . . . ?
C17 C10 C11 C16 -79.2(2) . . . . ?
C17 C10 C11 C12 99.5(3) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C17 C22 C21 C20 -1.8(4) . . . . ?
C18 C17 C22 C21 2.2(3) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C30 C35 C34 C33 -0.3(4) . . . . ?
C29 C24 C23 C7 -92.8(2) . . . . ?
C29 C24 C23 C30 33.4(3) . . . . ?
C29 C24 C25 C26 0.3(4) . . . . ?
C29 C28 C27 C26 0.5(4) . . . . ?
C76 C75 C80 C79 -2.5(3) . . . . ?
C76 C77 C78 C79 -1.7(4) . . . . ?
C24 C29 C28 C27 -0.5(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C16 C11 C12 C13 -0.1(4) . . . . ?
C16 C15 C14 C13 -0.2(4) . . . . ?
C51 C52 C68 C69 64.0(3) . . . . ?
C51 C52 C68 C75 -63.5(3) . . . . ?
C51 C52 C53 C54 2.0(3) . . . . ?
C55 C56 C57 C58 178.7(2) . . . . ?
C55 C56 C61 C60 -178.5(2) . . . . ?
C55 C62 C67 C66 -177.2(2) . . . . ?
C55 C62 C63 C64 176.1(2) . . . . ?
C87 C82 C81 C54 79.8(3) . . . . ?
C87 C82 C81 C88 -48.1(3) . . . . ?
C87 C82 C83 C84 0.9(4) . . . . ?
C87 C86 C85 C84 1.0(4) . . . . ?
C56 C55 C62 C67 -166.7(2) . . . . ?
C56 C55 C62 C63 16.9(3) . . . . ?
C56 C55 C50 C51 -89.7(2) . . . . ?
C56 C55 C50 C49 86.6(2) . . . . ?
C56 C57 C58 C59 0.1(4) . . . . ?
C56 C61 C60 C59 -0.6(4) . . . . ?
C69 C68 C75 C76 -46.4(3) . . . . ?
C69 C68 C75 C80 137.6(2) . . . . ?
C69 C74 C73 C72 0.3(4) . . . . ?
C69 C70 C71 C72 -0.3(5) . . . . ?
C75 C68 C69 C74 -33.5(3) . . . . ?
C75 C68 C69 C70 150.4(2) . . . . ?
C75 C76 C77 C78 -0.6(4) . . . . ?
C75 C80 C79 C78 0.2(4) . . . . ?
C62 C55 C56 C57 76.7(3) . . . . ?
C62 C55 C56 C61 -103.9(3) . . . . ?
C62 C55 C50 C51 36.4(3) . . . . ?
C62 C55 C50 C49 -147.2(2) . . . . ?
C62 C67 C66 C65 0.8(4) . . . . ?
C62 C63 C64 C65 1.3(4) . . . . ?
C49 N2 C1 Pd1 8.1(3) . . . . ?
C49 N2 C1 N1 -174.4(2) . . . . ?
C49 N2 C3 C2 174.1(2) . . . . ?
C49 C54 C81 C82 165.08(19) . . . . ?
C49 C54 C81 C88 -66.8(2) . . . . ?
C49 C54 C53 C52 2.6(3) . . . . ?
C28 C29 C24 C23 177.0(2) . . . . ?
C28 C29 C24 C25 0.1(3) . . . . ?
C28 C27 C26 C25 -0.2(4) . . . . ?
C23 C7 C8 C9 -177.35(19) . . . . ?
C23 C30 C31 C32 -178.4(3) . . . . ?
C23 C30 C35 C34 179.1(2) . . . . ?
C23 C24 C25 C26 -176.8(2) . . . . ?
C50 C55 C56 C57 -158.7(2) . . . . ?
C50 C55 C56 C61 20.7(3) . . . . ?
C50 C55 C62 C67 68.3(3) . . . . ?
C50 C55 C62 C63 -108.1(2) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C22 C21 C20 C19 0.0(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C37 C42 C41 C40 0.0(4) . . . . ?
C38 C37 C42 C41 -0.4(4) . . . . ?
C38 C37 C36 C9 19.7(3) . . . . ?
C38 C37 C36 C43 -106.8(3) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
C57 C56 C61 C60 1.0(4) . . . . ?
C57 C58 C59 C60 0.4(4) . . . . ?
C86 C85 C84 C83 -0.1(4) . . . . ?
C77 C76 C75 C68 -173.3(2) . . . . ?
C77 C76 C75 C80 2.7(3) . . . . ?
C88 C93 C92 C91 0.5(4) . . . . ?
C88 C89 C90 C91 0.2(5) . . . . ?
C80 C79 C78 C77 1.9(4) . . . . ?
C15 C14 C13 C12 0.4(5) . . . . ?
C74 C69 C70 C71 0.2(4) . . . . ?
C74 C73 C72 C71 -0.4(4) . . . . ?
C43 C48 C47 C46 -0.8(4) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C48 C43 C44 C45 -0.2(3) . . . . ?
C48 C43 C36 C9 88.5(2) . . . . ?
C48 C43 C36 C37 -146.0(2) . . . . ?
C48 C47 C46 C45 0.9(4) . . . . ?
C25 C24 C23 C7 84.1(2) . . . . ?
C25 C24 C23 C30 -149.7(2) . . . . ?
C42 C37 C38 C39 0.5(4) . . . . ?
C42 C37 C36 C9 -162.1(2) . . . . ?
C42 C37 C36 C43 71.4(3) . . . . ?
C42 C41 C40 C39 0.3(4) . . . . ?
C67 C62 C63 C64 -0.4(4) . . . . ?
C67 C66 C65 C64 0.1(4) . . . . ?
C44 C43 C48 C47 0.4(3) . . . . ?
C44 C43 C36 C9 -93.0(3) . . . . ?
C44 C43 C36 C37 32.6(3) . . . . ?
C44 C45 C46 C47 -0.7(4) . . . . ?
C36 C9 C4 N1 3.9(3) . . . . ?
C36 C9 C4 C5 -173.37(19) . . . . ?
C36 C37 C38 C39 178.8(2) . . . . ?
C36 C37 C42 C41 -178.7(2) . . . . ?
C36 C43 C48 C47 179.0(2) . . . . ?
C36 C43 C44 C45 -178.8(2) . . . . ?
C83 C82 C81 C54 -100.8(2) . . . . ?
C83 C82 C81 C88 131.3(2) . . . . ?
C83 C82 C87 C86 0.0(3) . . . . ?
C73 C72 C71 C70 0.5(5) . . . . ?
C4 N1 C1 Pd1 -3.0(3) . . . . ?
C4 N1 C1 N2 179.40(19) . . . . ?
C4 N1 C2 C3 -180.0(2) . . . . ?
C4 C5 C10 C11 -65.6(2) . . . . ?
C4 C5 C10 C17 167.50(19) . . . . ?
C4 C9 C36 C37 87.6(2) . . . . ?
C4 C9 C36 C43 -147.6(2) . . . . ?
C61 C56 C57 C58 -0.7(4) . . . . ?
C61 C60 C59 C58 -0.1(5) . . . . ?
C31 C30 C23 C7 -143.0(2) . . . . ?
C31 C30 C23 C24 90.0(3) . . . . ?
C31 C30 C35 C34 -0.3(4) . . . . ?
C93 C88 C89 C90 -0.7(4) . . . . ?
C93 C92 C91 C90 -1.0(5) . . . . ?
C63 C62 C67 C66 -0.6(4) . . . . ?
C63 C64 C65 C66 -1.1(4) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
C70 C69 C74 C73 -0.2(4) . . . . ?
C89 C88 C93 C92 0.4(4) . . . . ?
C35 C30 C23 C7 37.6(3) . . . . ?
C35 C30 C23 C24 -89.4(3) . . . . ?
C35 C30 C31 C32 1.0(4) . . . . ?
C35 C34 C33 C32 0.2(5) . . . . ?
C92 C91 C90 C89 0.6(5) . . . . ?
C34 C33 C32 C31 0.5(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 98 electrons were 
found in a volume of 515Å³ in 1 void per unit cell. 
This is close to the presence of 
2[CH2Cl2] per Unit Cell 
which account for 84 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.034 0.000 0.000 515.0 98.1 '2 DCM'
2 0.121 0.451 0.836 9.7 0.0 ?
3 0.270 0.455 0.591 13.5 0.0 ?
4 0.440 0.567 0.611 7.3 0.0 ?
5 0.500 0.000 0.500 10.5 0.0 ?
6 0.560 0.433 0.389 7.3 0.7 ?
7 0.730 0.545 0.409 13.5 0.0 ?
8 0.879 0.549 0.164 9.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-08-23
_olex2_exptl_crystal_mounting_method 'Little loop'
_olex2_submission_original_sample_id VL334L
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.141
_oxdiff_exptl_absorpt_empirical_full_min 0.893
####################################################################### 
# 
# 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_002
_audit_block_doi                 10.5517/ccdc.csd.cc2qh3n0
_database_code_depnum_ccdc_archive 'CCDC 2516972'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d6gc00831c 2026
loop_
_audit_author_name
_audit_author_address
'Yaxu Liu'
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2025-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            C106
_chemical_name_systematic        Pd(BIAN-IPr#)Cl(allyl)
_chemical_formula_moiety         'C106 H79 Cl N2 Pd, 4(C H2 Cl2)'
_chemical_formula_sum            'C110 H87 Cl9 N2 Pd'
_chemical_formula_weight         1862.26
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7717(2)
_cell_length_b                   16.6159(2)
_cell_length_c                   19.18790(10)
_cell_angle_alpha                81.1060(10)
_cell_angle_beta                 81.0390(10)
_cell_angle_gamma                86.8180(10)
_cell_volume                     4593.77(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44098
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.7820
_cell_measurement_theta_min      2.3600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.064
_diffrn_reflns_theta_min         2.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -60.00   0.50    0.29    -- -104.00  77.00 120.00   52
  2  ω    -67.00 -32.00   0.50    0.29    -- -104.00  61.00 -60.00   70
  3  ω    -24.00  29.00   0.50    0.07    --  -45.61  19.00-150.00  106
  4  ω    -41.00  26.00   0.50    0.07    --  -45.61  38.00 -90.00  134
  5  ω    -14.00  25.00   0.50    0.07    --  -45.61   7.00  -8.00   78
  6  ω    -27.00   9.00   0.50    0.07    --   45.61  -7.00 176.00   72
  7  ω     29.00  68.00   0.50    0.07    --   45.61 -77.00 150.00   78
  8  ω    -27.00  40.00   0.50    0.07    --   45.61 -38.00  30.00  134
  9  ω    -26.00  43.00   0.50    0.07    --   45.61 -38.00 -60.00  138
 10  ω     67.00  92.00   0.50    0.29    --  104.75 -95.00-120.00   50
 11  ω     85.00 111.00   0.50    0.29    --  104.75-125.00-180.00   52
 12  ω     36.00  72.00   0.50    0.29    --  104.75-125.00-180.00   72
 13  ω     86.00 112.00   0.50    0.29    --  104.75-125.00   0.00   52
 14  ω     70.00 107.00   0.50    0.29    --  104.75-106.00  15.98   74
 15  ω     53.00  90.00   0.50    0.29    --  104.75 -95.00 -60.00   74
 16  ω     46.00 105.00   0.50    0.29    --  104.75 -95.00  60.00  118
 17  ω     37.00  63.00   0.50    0.29    --  104.75-125.00 150.00   52
 18  ω     86.00 112.00   0.50    0.29    --  104.75-125.00 150.00   52
 19  ω     28.00  91.00   0.50    0.07    --   45.61-125.00 120.00  126
 20  ω     36.00  62.00   0.50    0.29    --  104.75 -95.00-120.00   52
 21  ω     44.00  95.00   0.50    0.29    --  104.75 -95.00-180.00  102
 22  ω     32.00 102.00   0.50    0.29    --  104.75 -95.00-150.00  140
 23  ω     32.00 106.00   0.50    0.29    --  104.75 -77.00 -30.00  148
 24  ω     49.00 106.00   0.50    0.29    --  104.75 -77.00 -90.00  114
 25  ω     33.00 105.00   0.50    0.29    --  104.75 -77.00-150.00  144
 26  ω     32.00  57.00   0.50    0.29    --  104.75 -61.00 -30.00   50
 27  ω     80.00 106.00   0.50    0.29    --  104.75 -77.00  90.00   52
 28  ω     34.00  76.00   0.50    0.29    --  104.75 -77.00  90.00   84
 29  ω     36.00  69.00   0.50    0.29    --  104.75 -61.00  90.00   66
 30  ω     32.00  68.00   0.50    0.29    --  104.75 -61.00  60.00   72
 31  ω     33.00  67.00   0.50    0.29    --  104.75 -61.00   0.00   68
 32  ω     92.00 178.00   0.50    0.29    --  104.75  30.00 -90.00  172
 33  ω     93.00 178.00   0.50    0.29    --  104.75  30.00-180.00  170
 34  ω     66.00 177.00   0.50    0.29    --  104.75   7.00  -8.00  222
 35  ω    102.00 162.00   0.50    0.29    --  104.75  30.00  60.00  120
 36  ω      2.00  80.00   0.50    0.07    --   45.61   7.00  -8.00  156
 37  ω   -122.00 -91.00   0.50    0.29    -- -104.00 -45.00   0.00   62
 38  ω   -119.00 -92.00   0.50    0.29    -- -104.00 -15.00 -90.00   54
 39  ω   -166.00-140.00   0.50    0.29    -- -104.00 -15.00 -90.00   52
 40  ω   -157.00-132.00   0.50    0.29    -- -104.00 -45.00   0.00   50
 41  ω   -132.00-107.00   0.50    0.29    -- -104.00 -30.00 120.00   50
 42  ω   -126.00 -83.00   0.50    0.29    -- -104.00  -7.00 176.00   86
 43  ω   -159.00-134.00   0.50    0.29    -- -104.00  -7.00 176.00   50
 44  ω    -96.00 -71.00   0.50    0.07    --  -45.61  -7.00 176.00   50
 45  ω   -110.00 -38.00   0.50    0.29    -- -104.00 125.00  30.00  144
 46  ω   -108.00 -72.00   0.50    0.29    -- -104.00 110.00 -62.53   72
 47  ω    -64.00 -38.00   0.50    0.29    -- -104.00 110.00 -62.53   52
 48  ω   -108.00 -82.00   0.50    0.29    -- -104.00 109.00-165.78   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0594859000
_diffrn_orient_matrix_UB_12      -0.0790844000
_diffrn_orient_matrix_UB_13      -0.0009134000
_diffrn_orient_matrix_UB_21      -0.0842019000
_diffrn_orient_matrix_UB_22      -0.0468248000
_diffrn_orient_matrix_UB_23      -0.0076377000
_diffrn_orient_matrix_UB_31      0.0230255000
_diffrn_orient_matrix_UB_32      0.0192097000
_diffrn_orient_matrix_UB_33      -0.0818244000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16800
_reflns_number_total             18817
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.704
_refine_diff_density_min         -3.796
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         18817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0974
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2833
_refine_ls_wR_factor_ref         0.2903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00N(H00N), C00Y(H00Y), C015(H015), C019(H019), C01E(H01E), C01M(H01M),
 C032(H032)
2.b Secondary CH2 refined with riding coordinates:
 C03A(H03A,H03D), C03D(H03I,H03J), C03E(H03E,H03F), C03F(H03G,H03H)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00O(H00O), C00U(H00U), C00V(H00V), C00X(H00X), C012(H012),
 C014(H014), C01A(H01A), C01B(H01B), C01F(H01F), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C031(H031), C033(H033), C034(H034), C035(H035),
 C036(H036), C037(H037), C038(H038), C039(H039), C03B(H03B), C03C(H03C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pd5 Pd 0.64374(2) 0.62045(2) 0.33055(2) 0.02009(14) Uani 1 1 d . . . . .
Cl6 Cl 0.62932(8) 0.73271(6) 0.39397(6) 0.0314(3) Uani 1 1 d . . . . .
Cl5 Cl 0.55279(12) 0.24536(10) 0.70739(9) 0.0600(4) Uani 1 1 d . . . . .
Cl7 Cl 0.68694(12) 0.37323(11) 0.67514(11) 0.0657(4) Uani 1 1 d . . . . .
Cl8 Cl 0.60314(15) 1.15654(11) 0.21122(12) 0.0701(5) Uani 1 1 d . . . . .
Cl3 Cl 0.41623(17) 0.39204(14) 0.19420(12) 0.0808(6) Uani 1 1 d . . . . .
Cl4 Cl 0.31066(16) 0.25157(14) 0.18888(13) 0.0823(6) Uani 1 1 d . . . . .
Cl2 Cl 0.6310(2) 1.29092(17) 0.28426(12) 0.1001(9) Uani 1 1 d . . . . .
Cl1 Cl 0.5657(2) 0.8025(3) 0.59510(14) 0.1314(14) Uani 1 1 d . . . . .
N00A N 0.8478(2) 0.62870(18) 0.27098(16) 0.0153(6) Uani 1 1 d . . . . .
N00B N 0.7737(2) 0.73174(18) 0.21775(17) 0.0165(6) Uani 1 1 d . . . . .
Cl Cl 0.7540(3) 0.8475(4) 0.5690(2) 0.175(2) Uani 1 1 d . . . . .
C00D C 0.7015(3) 0.7872(2) 0.1954(2) 0.0178(7) Uani 1 1 d . . . . .
C00E C 0.6840(3) 0.8614(2) 0.22303(19) 0.0184(7) Uani 1 1 d . . . . .
C00F C 0.6159(3) 0.9139(2) 0.1967(2) 0.0209(8) Uani 1 1 d . . . . .
H00F H 0.6044 0.9651 0.2131 0.025 Uiso 1 1 calc R U . . .
C00G C 0.8644(3) 0.7383(2) 0.1898(2) 0.0176(7) Uani 1 1 d . . . . .
C00H C 0.6542(3) 0.7680(2) 0.1432(2) 0.0187(7) Uani 1 1 d . . . . .
C00I C 1.0103(3) 0.6805(2) 0.1974(2) 0.0216(8) Uani 1 1 d . . . . .
C00J C 0.9120(3) 0.6752(2) 0.2243(2) 0.0173(7) Uani 1 1 d . . . . .
C00K C 0.8556(2) 0.5383(2) 0.3848(2) 0.0168(7) Uani 1 1 d . . . . .
C00L C 0.8774(3) 0.4820(2) 0.2721(2) 0.0193(7) Uani 1 1 d . . . . .
C00M C 0.7523(3) 0.7201(2) 0.0376(2) 0.0215(8) Uani 1 1 d . . . . .
C00N C 0.6822(3) 0.6942(2) 0.1040(2) 0.0212(8) Uani 1 1 d . . . . .
H00N H 0.7142 0.6536 0.1367 0.025 Uiso 1 1 calc R U . . .
C00O C 0.5835(3) 0.8210(2) 0.1218(2) 0.0207(8) Uani 1 1 d . . . . .
H00O H 0.5477 0.8064 0.0890 0.025 Uiso 1 1 calc R U . . .
C00P C 0.5242(3) 1.0358(2) 0.0878(2) 0.0241(8) Uani 1 1 d . . . . .
C00Q C 1.0142(3) 0.7486(2) 0.1415(2) 0.0228(8) Uani 1 1 d . . . . .
C00R C 0.5647(3) 0.8942(2) 0.1476(2) 0.0208(8) Uani 1 1 d . . . . .
C00S C 0.8393(3) 0.4330(3) 0.1591(2) 0.0236(8) Uani 1 1 d . . . . .
C00T C 0.7608(3) 0.6624(2) 0.26821(19) 0.0201(8) Uani 1 1 d . . . . .
C00U C 1.0903(3) 0.6402(3) 0.2114(2) 0.0255(8) Uani 1 1 d . . . . .
H00U H 1.0898 0.5954 0.2488 0.031 Uiso 1 1 calc R U . . .
C00V C 0.8135(4) 1.0038(3) 0.1829(2) 0.0294(9) Uani 1 1 d . . . . .
H00V H 0.7536 1.0221 0.1743 0.035 Uiso 1 1 calc R U . . .
C00W C 0.5990(3) 0.6532(2) 0.0896(2) 0.0227(8) Uani 1 1 d . . . . .
C00X C 0.8808(3) 0.4041(2) 0.3113(2) 0.0232(8) Uani 1 1 d . . . . .
H00X H 0.8879 0.3583 0.2866 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.8380(3) 0.6120(2) 0.4245(2) 0.0201(8) Uani 1 1 d . . . . .
H00Y H 0.7829 0.6422 0.4081 0.024 Uiso 1 1 calc R U . . .
C00Z C 0.8742(3) 0.3911(2) 0.3850(2) 0.0215(8) Uani 1 1 d . . . . .
C010 C 0.9271(3) 0.7864(2) 0.1341(2) 0.0202(8) Uani 1 1 d . . . . .
C011 C 0.8630(3) 0.5478(2) 0.3097(2) 0.0182(7) Uani 1 1 d . . . . .
C012 C 0.8619(3) 0.4587(2) 0.4207(2) 0.0214(8) Uani 1 1 d . . . . .
H012 H 0.8576 0.4505 0.4712 0.026 Uiso 1 1 calc R U . . .
C013 C 0.9157(3) 0.6719(3) 0.4078(2) 0.0283(9) Uani 1 1 d . . . . .
C014 C 1.1738(3) 0.6664(3) 0.1691(3) 0.0336(10) Uani 1 1 d . . . . .
H014 H 1.2294 0.6383 0.1784 0.040 Uiso 1 1 calc R U . . .
C015 C 0.8922(3) 0.4922(2) 0.1902(2) 0.0192(7) Uani 1 1 d . . . . .
H015 H 0.8684 0.5482 0.1734 0.023 Uiso 1 1 calc R U . . .
C016 C 0.9939(3) 0.4885(2) 0.1585(2) 0.0222(8) Uani 1 1 d . . . . .
C017 C 0.8152(3) 0.5895(2) 0.5057(2) 0.0233(8) Uani 1 1 d . . . . .
C018 C 0.8250(3) 0.9337(3) 0.2317(2) 0.0249(8) Uani 1 1 d . . . . .
C019 C 0.4887(3) 0.9516(2) 0.1205(2) 0.0235(8) Uani 1 1 d . . . . .
H019 H 0.4690 0.9276 0.0808 0.028 Uiso 1 1 calc R U . . .
C01A C 1.0602(3) 0.4406(3) 0.1926(2) 0.0294(9) Uani 1 1 d . . . . .
H01A H 1.0432 0.4101 0.2385 0.035 Uiso 1 1 calc R U . . .
C01B C 0.5909(3) 0.6342(2) 0.0229(2) 0.0258(9) Uani 1 1 d . . . . .
H01B H 0.6393 0.6456 -0.0157 0.031 Uiso 1 1 calc R U . . .
C01D C 0.7834(3) 0.2758(2) 0.4627(2) 0.0253(9) Uani 1 1 d . . . . .
C01E C 0.7428(3) 0.8872(2) 0.2742(2) 0.0217(8) Uani 1 1 d . . . . .
H01E H 0.7674 0.8362 0.3008 0.026 Uiso 1 1 calc R U . . .
C01F C 0.5283(3) 0.6335(3) 0.1458(3) 0.0304(9) Uani 1 1 d . . . . .
H01F H 0.5337 0.6446 0.1920 0.037 Uiso 1 1 calc R U . . .
C01G C 1.0950(3) 0.7747(3) 0.0993(2) 0.0289(9) Uani 1 1 d . . . . .
C01H C 0.4048(3) 0.9539(3) 0.1770(3) 0.0310(10) Uani 1 1 d . . . . .
C01I C 0.8279(3) 0.6694(3) 0.0213(2) 0.0301(9) Uani 1 1 d . . . . .
H01I H 0.8353 0.6192 0.0514 0.036 Uiso 1 1 calc R U . . .
C01J C 0.5971(3) 0.9352(3) 0.3516(2) 0.0291(9) Uani 1 1 d . . . . .
H01J H 0.5619 0.9003 0.3324 0.035 Uiso 1 1 calc R U . . .
C01K C 0.8836(4) 0.7629(3) -0.0827(3) 0.0365(11) Uani 1 1 d . . . . .
H01K H 0.9287 0.7773 -0.1232 0.044 Uiso 1 1 calc R U . . .
C01L C 0.8731(4) 0.3546(3) 0.1498(2) 0.0313(10) Uani 1 1 d . . . . .
H01L H 0.9301 0.3357 0.1645 0.038 Uiso 1 1 calc R U . . .
C01M C 0.8776(3) 0.3055(2) 0.4274(2) 0.0211(8) Uani 1 1 d . . . . .
H01M H 0.9139 0.3087 0.4666 0.025 Uiso 1 1 calc R U . . .
C01N C 0.9202(3) 0.8506(3) 0.0805(2) 0.0259(9) Uani 1 1 d . . . . .
H01N H 0.8625 0.8759 0.0734 0.031 Uiso 1 1 calc R U . . .
C01O C 0.8843(3) 0.1961(3) 0.3464(2) 0.0302(9) Uani 1 1 d . . . . .
H01O H 0.8192 0.1957 0.3543 0.036 Uiso 1 1 calc R U . . .
C01P C 0.9298(3) 0.2460(2) 0.3812(2) 0.0232(8) Uani 1 1 d . . . . .
C01Q C 0.6329(4) 0.5055(3) 0.3001(3) 0.0386(11) Uani 1 1 d . . . . .
H01Q H 0.6663 0.4635 0.2778 0.046 Uiso 1 1 calc R U . . .
C01R C 1.1507(4) 0.4379(3) 0.1592(3) 0.0388(11) Uani 1 1 d . . . . .
H01R H 1.1954 0.4050 0.1822 0.047 Uiso 1 1 calc R U . . .
C01S C 0.7766(4) 0.2027(3) 0.5086(2) 0.0322(10) Uani 1 1 d . . . . .
H01S H 0.8307 0.1716 0.5176 0.039 Uiso 1 1 calc R U . . .
C01T C 0.4979(4) 1.1804(3) 0.0539(3) 0.0422(12) Uani 1 1 d . . . . .
H01T H 0.4578 1.2271 0.0547 0.051 Uiso 1 1 calc R U . . .
C01U C 1.0218(3) 0.5329(3) 0.0911(2) 0.0305(9) Uani 1 1 d . . . . .
H01U H 0.9777 0.5656 0.0674 0.037 Uiso 1 1 calc R U . . .
C01V C 0.4491(4) 0.5974(3) 0.1345(3) 0.0386(11) Uani 1 1 d . . . . .
H01V H 0.4009 0.5843 0.1731 0.046 Uiso 1 1 calc R U . . .
C01W C 0.7561(3) 0.4587(3) 0.1363(2) 0.0308(9) Uani 1 1 d . . . . .
H01W H 0.7314 0.5117 0.1423 0.037 Uiso 1 1 calc R U . . .
C01X C 1.0021(3) 0.8779(3) 0.0362(2) 0.0302(9) Uani 1 1 d . . . . .
H01X H 0.9985 0.9231 -0.0004 0.036 Uiso 1 1 calc R U . . .
C01Y C 0.8834(4) 0.5725(3) 0.5493(2) 0.0311(9) Uani 1 1 d . . . . .
H01Y H 0.9461 0.5724 0.5285 0.037 Uiso 1 1 calc R U . . .
C01Z C 1.0287(4) 0.1481(3) 0.2879(3) 0.0395(12) Uani 1 1 d . . . . .
H01Z H 1.0626 0.1153 0.2559 0.047 Uiso 1 1 calc R U . . .
C020 C 0.8078(4) 0.8144(3) -0.0682(3) 0.0359(11) Uani 1 1 d . . . . .
H020 H 0.8003 0.8640 -0.0992 0.043 Uiso 1 1 calc R U . . .
C021 C 1.0862(3) 0.8416(3) 0.0442(3) 0.0368(11) Uani 1 1 d . . . . .
H021 H 1.1392 0.8612 0.0127 0.044 Uiso 1 1 calc R U . . .
C022 C 0.6918(3) 0.9371(2) 0.3299(2) 0.0247(8) Uani 1 1 d . . . . .
C023 C 0.7004(5) 1.0294(3) 0.4142(3) 0.0463(14) Uani 1 1 d . . . . .
H023 H 0.7364 1.0593 0.4376 0.056 Uiso 1 1 calc R U . . .
C024 C 0.7430(3) 0.7932(3) -0.0080(2) 0.0296(9) Uani 1 1 d . . . . .
H024 H 0.6919 0.8290 0.0022 0.036 Uiso 1 1 calc R U . . .
C025 C 0.7240(4) 0.5899(3) 0.5375(3) 0.0347(10) Uani 1 1 d . . . . .
H025 H 0.6767 0.6008 0.5087 0.042 Uiso 1 1 calc R U . . .
C026 C 0.6136(3) 1.0436(3) 0.0531(3) 0.0361(11) Uani 1 1 d . . . . .
H026 H 0.6538 0.9970 0.0525 0.043 Uiso 1 1 calc R U . . .
C027 C 0.7432(4) 0.9836(3) 0.3630(2) 0.0348(10) Uani 1 1 d . . . . .
H027 H 0.8080 0.9840 0.3504 0.042 Uiso 1 1 calc R U . . .
C028 C 0.9145(3) 0.9095(3) 0.2431(3) 0.0343(10) Uani 1 1 d . . . . .
H028 H 0.9244 0.8619 0.2758 0.041 Uiso 1 1 calc R U . . .
C029 C 1.0739(4) 0.1976(4) 0.3224(3) 0.0423(12) Uani 1 1 d . . . . .
H029 H 1.1389 0.1985 0.3138 0.051 Uiso 1 1 calc R U . . .
C02A C 0.4668(3) 1.1048(3) 0.0870(3) 0.0318(10) Uani 1 1 d . . . . .
H02A H 0.4049 1.1001 0.1096 0.038 Uiso 1 1 calc R U . . .
C02B C 0.9338(4) 0.1469(3) 0.3003(3) 0.0357(10) Uani 1 1 d . . . . .
H02B H 0.9025 0.1126 0.2774 0.043 Uiso 1 1 calc R U . . .
C02C C 0.7016(4) 0.5743(4) 0.6114(3) 0.0470(14) Uani 1 1 d . . . . .
H02C H 0.6391 0.5752 0.6328 0.056 Uiso 1 1 calc R U . . .
C02D C 1.1768(3) 0.7316(3) 0.1148(3) 0.0355(11) Uani 1 1 d . . . . .
H02D H 1.2340 0.7478 0.0877 0.043 Uiso 1 1 calc R U . . .
C02E C 1.0251(3) 0.2454(3) 0.3690(3) 0.0326(10) Uani 1 1 d . . . . .
H02E H 1.0569 0.2782 0.3930 0.039 Uiso 1 1 calc R U . . .
C02F C 0.8600(4) 0.5558(3) 0.6234(3) 0.0392(12) Uani 1 1 d . . . . .
H02F H 0.9067 0.5432 0.6526 0.047 Uiso 1 1 calc R U . . .
C02G C 0.7019(4) 0.3188(3) 0.4523(3) 0.0431(13) Uani 1 1 d . . . . .
H02G H 0.7041 0.3694 0.4213 0.052 Uiso 1 1 calc R U . . .
C02H C 0.5877(4) 1.1882(3) 0.0195(3) 0.0439(13) Uani 1 1 d . . . . .
H02H H 0.6092 1.2399 -0.0033 0.053 Uiso 1 1 calc R U . . .
C02I C 1.1761(4) 0.4828(4) 0.0925(3) 0.0410(12) Uani 1 1 d . . . . .
H02I H 1.2382 0.4811 0.0703 0.049 Uiso 1 1 calc R U . . .
C02J C 0.6057(5) 1.0320(3) 0.4316(3) 0.0449(13) Uani 1 1 d . . . . .
H02J H 0.5763 1.0664 0.4641 0.054 Uiso 1 1 calc R U . . .
C02K C 0.8888(4) 1.0469(3) 0.1469(3) 0.0396(12) Uani 1 1 d . . . . .
H02K H 0.8800 1.0943 0.1137 0.047 Uiso 1 1 calc R U . . .
C02L C 0.4413(4) 0.5810(3) 0.0683(3) 0.0399(11) Uani 1 1 d . . . . .
H02L H 0.3870 0.5577 0.0605 0.048 Uiso 1 1 calc R U . . .
C02M C 0.6122(4) 0.2168(4) 0.5300(3) 0.0458(14) Uani 1 1 d . . . . .
H02M H 0.5543 0.1963 0.5521 0.055 Uiso 1 1 calc R U . . .
C02N C 0.8913(5) 0.7533(3) 0.4156(3) 0.0463(13) Uani 1 1 d . . . . .
H02N H 0.8287 0.7690 0.4273 0.056 Uiso 1 1 calc R U . . .
C02O C 0.5118(4) 0.5982(3) 0.0125(3) 0.0356(10) Uani 1 1 d . . . . .
H02O H 0.5066 0.5854 -0.0333 0.043 Uiso 1 1 calc R U . . .
C02P C 0.5537(4) 0.9827(3) 0.4003(3) 0.0413(12) Uani 1 1 d . . . . .
H02P H 0.4889 0.9824 0.4128 0.050 Uiso 1 1 calc R U . . .
C02Q C 0.9762(4) 1.0217(4) 0.1588(3) 0.0469(14) Uani 1 1 d . . . . .
H02Q H 1.0275 1.0511 0.1335 0.056 Uiso 1 1 calc R U . . .
C02R C 0.6907(4) 0.1740(3) 0.5417(3) 0.0425(13) Uani 1 1 d . . . . .
H02R H 0.6874 0.1236 0.5729 0.051 Uiso 1 1 calc R U . . .
C02S C 0.6451(4) 1.1203(4) 0.0187(3) 0.0466(14) Uani 1 1 d . . . . .
H02S H 0.7063 1.1251 -0.0052 0.056 Uiso 1 1 calc R U . . .
C02T C 0.8926(4) 0.6907(3) -0.0378(3) 0.0382(11) Uani 1 1 d . . . . .
H02T H 0.9440 0.6551 -0.0477 0.046 Uiso 1 1 calc R U . . .
C02U C 1.1118(4) 0.5301(4) 0.0581(3) 0.0400(12) Uani 1 1 d . . . . .
H02U H 1.1292 0.5605 0.0122 0.048 Uiso 1 1 calc R U . . .
C02V C 0.5344(4) 0.5497(3) 0.3996(3) 0.0454(14) Uani 1 1 d . . . . .
H02V H 0.5004 0.5400 0.4462 0.054 Uiso 1 1 calc R U . . .
C02W C 0.7699(5) 0.5576(3) 0.6540(3) 0.0444(13) Uani 1 1 d . . . . .
H02W H 0.7543 0.5473 0.7044 0.053 Uiso 1 1 calc R U . . .
C02X C 0.9884(4) 0.9536(4) 0.2075(3) 0.0485(15) Uani 1 1 d . . . . .
H02X H 1.0485 0.9368 0.2167 0.058 Uiso 1 1 calc R U . . .
C02Y C 0.7423(5) 0.3297(4) 0.0972(3) 0.0513(16) Uani 1 1 d . . . . .
H02Y H 0.7088 0.2944 0.0769 0.062 Uiso 1 1 calc R U . . .
C02Z C 1.0054(4) 0.6502(4) 0.3898(3) 0.0444(12) Uani 1 1 d . . . . .
H02Z H 1.0223 0.5950 0.3855 0.053 Uiso 1 1 calc R U . . .
C030 C 0.4018(4) 0.9959(3) 0.2354(3) 0.0380(11) Uani 1 1 d . . . . .
H030 H 0.4542 1.0232 0.2414 0.046 Uiso 1 1 calc R U . . .
C031 C 0.8241(5) 0.3042(4) 0.1192(3) 0.0462(14) Uani 1 1 d . . . . .
H031 H 0.8479 0.2509 0.1133 0.055 Uiso 1 1 calc R U . . .
C032 C 0.5462(4) 0.5289(3) 0.3331(3) 0.0407(12) Uani 1 1 d . . . . .
H032 H 0.4955 0.5414 0.3037 0.049 Uiso 1 1 calc R U . . .
C033 C 0.7090(4) 0.4075(4) 0.1050(3) 0.0443(13) Uani 1 1 d . . . . .
H033 H 0.6530 0.4263 0.0886 0.053 Uiso 1 1 calc R U . . .
C034 C 0.6179(4) 0.2899(4) 0.4859(4) 0.0522(15) Uani 1 1 d . . . . .
H034 H 0.5635 0.3211 0.4782 0.063 Uiso 1 1 calc R U . . .
C035 C 0.3273(4) 0.9117(4) 0.1715(4) 0.0544(16) Uani 1 1 d . . . . .
H035 H 0.3285 0.8814 0.1332 0.065 Uiso 1 1 calc R U . . .
C036 C 0.3223(5) 0.9976(4) 0.2846(4) 0.0581(18) Uani 1 1 d . . . . .
H036 H 0.3203 1.0269 0.3236 0.070 Uiso 1 1 calc R U . . .
C037 C 0.2453(5) 0.9565(5) 0.2770(5) 0.075(3) Uani 1 1 d . . . . .
H037 H 0.1908 0.9584 0.3104 0.090 Uiso 1 1 calc R U . . .
C038 C 1.0483(6) 0.7874(5) 0.3857(3) 0.0600(19) Uani 1 1 d . . . . .
H038 H 1.0940 0.8272 0.3769 0.072 Uiso 1 1 calc R U . . .
C039 C 1.0734(5) 0.7087(6) 0.3776(3) 0.0607(19) Uani 1 1 d . . . . .
H039 H 1.1359 0.6937 0.3639 0.073 Uiso 1 1 calc R U . . .
C03A C 0.6676(6) 0.2682(5) 0.7022(5) 0.075(2) Uani 1 1 d . . . . .
H03A H 0.7055 0.2368 0.6679 0.089 Uiso 1 1 calc R U . . .
H03D H 0.6872 0.2512 0.7495 0.089 Uiso 1 1 calc R U . . .
C03B C 0.9584(6) 0.8105(4) 0.4063(4) 0.0610(19) Uani 1 1 d . . . . .
H03B H 0.9426 0.8650 0.4139 0.073 Uiso 1 1 calc R U . . .
C03C C 0.2488(4) 0.9137(5) 0.2215(6) 0.075(3) Uani 1 1 d . . . . .
H03C H 0.1968 0.8848 0.2170 0.090 Uiso 1 1 calc R U . . .
C03D C 0.6616(7) 0.8249(5) 0.5339(4) 0.070(2) Uani 1 1 d . . . . .
H03I H 0.6783 0.7777 0.5082 0.084 Uiso 1 1 calc R U . . .
H03J H 0.6467 0.8718 0.4985 0.084 Uiso 1 1 calc R U . . .
C03E C 0.6637(7) 1.1891(5) 0.2706(5) 0.079(3) Uani 1 1 d . . . . .
H03E H 0.7301 1.1861 0.2523 0.095 Uiso 1 1 calc R U . . .
H03F H 0.6528 1.1525 0.3168 0.095 Uiso 1 1 calc R U . . .
C03F C 0.3871(8) 0.2925(6) 0.2341(6) 0.091(3) Uani 1 1 d . . . . .
H03G H 0.4434 0.2574 0.2341 0.109 Uiso 1 1 calc R U . . .
H03H H 0.3588 0.2933 0.2843 0.109 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
Pd5 Cl6 2.3627(11) . ?
Pd5 C00T 2.035(4) . ?
Pd5 C01Q 2.103(5) . ?
Pd5 C02V 2.193(5) . ?
Pd5 C032 2.143(4) . ?
Cl5 C03A 1.743(9) . ?
Cl7 C03A 1.768(8) . ?
Cl8 C03E 1.718(9) . ?
Cl3 C03F 1.758(10) . ?
Cl4 C03F 1.750(12) . ?
Cl2 C03E 1.782(11) . ?
Cl1 C03D 1.712(9) . ?
N00A C00J 1.379(5) . ?
N00A C00T 1.378(5) . ?
N00A C011 1.456(4) . ?
N00B C00D 1.443(5) . ?
N00B C00G 1.366(5) . ?
N00B C00T 1.386(5) . ?
Cl C03D 1.696(9) . ?
C00D C00E 1.411(5) . ?
C00D C00H 1.392(6) . ?
C00E C00F 1.397(5) . ?
C00E C01E 1.530(6) . ?
C00F H00F 0.9500 . ?
C00F C00R 1.381(6) . ?
C00G C00J 1.372(5) . ?
C00G C010 1.467(5) . ?
C00H C00N 1.539(5) . ?
C00H C00O 1.397(5) . ?
C00I C00J 1.465(5) . ?
C00I C00Q 1.431(6) . ?
C00I C00U 1.368(6) . ?
C00K C00Y 1.529(5) . ?
C00K C011 1.412(5) . ?
C00K C012 1.399(5) . ?
C00L C00X 1.395(5) . ?
C00L C011 1.391(6) . ?
C00L C015 1.535(5) . ?
C00M C00N 1.533(5) . ?
C00M C01I 1.387(6) . ?
C00M C024 1.397(6) . ?
C00N H00N 1.0000 . ?
C00N C00W 1.521(6) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.381(6) . ?
C00P C019 1.526(6) . ?
C00P C026 1.386(6) . ?
C00P C02A 1.387(6) . ?
C00Q C010 1.417(6) . ?
C00Q C01G 1.384(6) . ?
C00R C019 1.534(5) . ?
C00S C015 1.532(6) . ?
C00S C01L 1.397(6) . ?
C00S C01W 1.391(7) . ?
C00U H00U 0.9500 . ?
C00U C014 1.418(6) . ?
C00V H00V 0.9500 . ?
C00V C018 1.397(6) . ?
C00V C02K 1.386(7) . ?
C00W C01B 1.387(6) . ?
C00W C01F 1.392(6) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.385(6) . ?
C00Y H00Y 1.0000 . ?
C00Y C013 1.525(6) . ?
C00Y C017 1.533(5) . ?
C00Z C012 1.393(6) . ?
C00Z C01M 1.527(5) . ?
C010 C01N 1.374(6) . ?
C012 H012 0.9500 . ?
C013 C02N 1.404(7) . ?
C013 C02Z 1.359(8) . ?
C014 H014 0.9500 . ?
C014 C02D 1.379(7) . ?
C015 H015 1.0000 . ?
C015 C016 1.533(6) . ?
C016 C01A 1.404(6) . ?
C016 C01U 1.400(6) . ?
C017 C01Y 1.398(7) . ?
C017 C025 1.389(7) . ?
C018 C01E 1.530(6) . ?
C018 C028 1.400(7) . ?
C019 H019 1.0000 . ?
C019 C01H 1.518(6) . ?
C01A H01A 0.9500 . ?
C01A C01R 1.392(7) . ?
C01B H01B 0.9500 . ?
C01B C02O 1.397(7) . ?
C01D C01M 1.522(6) . ?
C01D C01S 1.385(6) . ?
C01D C02G 1.391(7) . ?
C01E H01E 1.0000 . ?
C01E C022 1.533(6) . ?
C01F H01F 0.9500 . ?
C01F C01V 1.405(7) . ?
C01G C021 1.426(7) . ?
C01G C02D 1.419(7) . ?
C01H C030 1.403(8) . ?
C01H C035 1.401(8) . ?
C01I H01I 0.9500 . ?
C01I C02T 1.378(7) . ?
C01J H01J 0.9500 . ?
C01J C022 1.397(7) . ?
C01J C02P 1.377(7) . ?
C01K H01K 0.9500 . ?
C01K C020 1.392(8) . ?
C01K C02T 1.378(7) . ?
C01L H01L 0.9500 . ?
C01L C031 1.387(8) . ?
C01M H01M 1.0000 . ?
C01M C01P 1.527(6) . ?
C01N H01N 0.9500 . ?
C01N C01X 1.419(6) . ?
C01O H01O 0.9500 . ?
C01O C01P 1.400(7) . ?
C01O C02B 1.392(7) . ?
C01P C02E 1.391(7) . ?
C01Q H01Q 0.9500 . ?
C01Q C032 1.400(8) . ?
C01R H01R 0.9500 . ?
C01R C02I 1.387(8) . ?
C01S H01S 0.9500 . ?
C01S C02R 1.401(7) . ?
C01T H01T 0.9500 . ?
C01T C02A 1.386(7) . ?
C01T C02H 1.389(9) . ?
C01U H01U 0.9500 . ?
C01U C02U 1.382(7) . ?
C01V H01V 0.9500 . ?
C01V C02L 1.363(8) . ?
C01W H01W 0.9500 . ?
C01W C033 1.388(7) . ?
C01X H01X 0.9500 . ?
C01X C021 1.371(7) . ?
C01Y H01Y 0.9500 . ?
C01Y C02F 1.397(7) . ?
C01Z H01Z 0.9500 . ?
C01Z C029 1.388(9) . ?
C01Z C02B 1.386(8) . ?
C020 H020 0.9500 . ?
C020 C024 1.393(7) . ?
C021 H021 0.9500 . ?
C022 C027 1.394(7) . ?
C023 H023 0.9500 . ?
C023 C027 1.389(7) . ?
C023 C02J 1.386(10) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02C 1.393(7) . ?
C026 H026 0.9500 . ?
C026 C02S 1.409(7) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02X 1.378(8) . ?
C029 H029 0.9500 . ?
C029 C02E 1.381(7) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02W 1.385(10) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C02W 1.368(9) . ?
C02G H02G 0.9500 . ?
C02G C034 1.381(8) . ?
C02H H02H 0.9500 . ?
C02H C02S 1.373(9) . ?
C02I H02I 0.9500 . ?
C02I C02U 1.381(9) . ?
C02J H02J 0.9500 . ?
C02J C02P 1.409(9) . ?
C02K H02K 0.9500 . ?
C02K C02Q 1.376(9) . ?
C02L H02L 0.9500 . ?
C02L C02O 1.380(8) . ?
C02M H02M 0.9500 . ?
C02M C02R 1.358(9) . ?
C02M C034 1.368(9) . ?
C02N H02N 0.9500 . ?
C02N C03B 1.383(9) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C02X 1.374(10) . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C032 1.356(9) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C031 1.366(10) . ?
C02Y C033 1.378(10) . ?
C02Z H02Z 0.9500 . ?
C02Z C039 1.405(9) . ?
C030 H030 0.9500 . ?
C030 C036 1.389(8) . ?
C031 H031 0.9500 . ?
C032 H032 1.0000 . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C035 C03C 1.389(10) . ?
C036 H036 0.9500 . ?
C036 C037 1.396(13) . ?
C037 H037 0.9500 . ?
C037 C03C 1.362(14) . ?
C038 H038 0.9500 . ?
C038 C039 1.365(12) . ?
C038 C03B 1.376(12) . ?
C039 H039 0.9500 . ?
C03A H03A 0.9900 . ?
C03A H03D 0.9900 . ?
C03B H03B 0.9500 . ?
C03C H03C 0.9500 . ?
C03D H03I 0.9900 . ?
C03D H03J 0.9900 . ?
C03E H03E 0.9900 . ?
C03E H03F 0.9900 . ?
C03F H03G 0.9900 . ?
C03F H03H 0.9900 . ?

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
C00T Pd5 Cl6 92.36(11) . . ?
C00T Pd5 C01Q 102.67(18) . . ?
C00T Pd5 C02V 167.5(2) . . ?
C00T Pd5 C032 138.12(19) . . ?
C01Q Pd5 Cl6 163.80(15) . . ?
C01Q Pd5 C02V 67.8(2) . . ?
C01Q Pd5 C032 38.5(2) . . ?
C02V Pd5 Cl6 96.41(16) . . ?
C032 Pd5 Cl6 128.46(15) . . ?
C032 Pd5 C02V 36.4(2) . . ?
C00J N00A C011 126.7(3) . . ?
C00T N00A C00J 110.8(3) . . ?
C00T N00A C011 121.7(3) . . ?
C00G N00B C00D 124.6(3) . . ?
C00G N00B C00T 110.3(3) . . ?
C00T N00B C00D 125.1(3) . . ?
C00E C00D N00B 120.1(4) . . ?
C00H C00D N00B 118.4(3) . . ?
C00H C00D C00E 121.4(3) . . ?
C00D C00E C01E 121.6(3) . . ?
C00F C00E C00D 117.1(4) . . ?
C00F C00E C01E 121.0(3) . . ?
C00E C00F H00F 118.8 . . ?
C00R C00F C00E 122.5(4) . . ?
C00R C00F H00F 118.8 . . ?
N00B C00G C00J 107.9(3) . . ?
N00B C00G C010 142.2(3) . . ?
C00J C00G C010 109.8(3) . . ?
C00D C00H C00N 122.1(3) . . ?
C00D C00H C00O 118.7(3) . . ?
C00O C00H C00N 119.0(4) . . ?
C00Q C00I C00J 103.1(3) . . ?
C00U C00I C00J 138.0(4) . . ?
C00U C00I C00Q 118.8(4) . . ?
N00A C00J C00I 143.4(3) . . ?
C00G C00J N00A 106.5(3) . . ?
C00G C00J C00I 110.1(3) . . ?
C011 C00K C00Y 121.0(3) . . ?
C012 C00K C00Y 122.1(3) . . ?
C012 C00K C011 116.9(3) . . ?
C00X C00L C015 119.6(3) . . ?
C011 C00L C00X 117.6(3) . . ?
C011 C00L C015 122.7(3) . . ?
C01I C00M C00N 119.4(4) . . ?
C01I C00M C024 118.1(4) . . ?
C024 C00M C00N 122.5(4) . . ?
C00H C00N H00N 107.0 . . ?
C00M C00N C00H 109.5(3) . . ?
C00M C00N H00N 107.0 . . ?
C00W C00N C00H 111.6(3) . . ?
C00W C00N C00M 114.5(3) . . ?
C00W C00N H00N 107.0 . . ?
C00H C00O H00O 119.3 . . ?
C00R C00O C00H 121.3(4) . . ?
C00R C00O H00O 119.3 . . ?
C026 C00P C019 120.0(4) . . ?
C026 C00P C02A 118.4(4) . . ?
C02A C00P C019 121.4(4) . . ?
C010 C00Q C00I 113.1(4) . . ?
C01G C00Q C00I 123.2(4) . . ?
C01G C00Q C010 123.8(4) . . ?
C00F C00R C019 121.9(4) . . ?
C00O C00R C00F 118.8(4) . . ?
C00O C00R C019 119.3(4) . . ?
C01L C00S C015 122.5(4) . . ?
C01W C00S C015 119.3(4) . . ?
C01W C00S C01L 118.2(4) . . ?
N00A C00T Pd5 126.0(3) . . ?
N00A C00T N00B 104.4(3) . . ?
N00B C00T Pd5 129.5(3) . . ?
C00I C00U H00U 120.6 . . ?
C00I C00U C014 118.8(4) . . ?
C014 C00U H00U 120.6 . . ?
C018 C00V H00V 119.7 . . ?
C02K C00V H00V 119.7 . . ?
C02K C00V C018 120.6(5) . . ?
C01B C00W C00N 122.7(4) . . ?
C01B C00W C01F 118.8(4) . . ?
C01F C00W C00N 118.4(4) . . ?
C00L C00X H00X 118.8 . . ?
C00Z C00X C00L 122.4(4) . . ?
C00Z C00X H00X 118.8 . . ?
C00K C00Y H00Y 106.7 . . ?
C00K C00Y C017 113.8(3) . . ?
C013 C00Y C00K 113.9(3) . . ?
C013 C00Y H00Y 106.7 . . ?
C013 C00Y C017 108.7(3) . . ?
C017 C00Y H00Y 106.7 . . ?
C00X C00Z C012 118.2(3) . . ?
C00X C00Z C01M 122.0(4) . . ?
C012 C00Z C01M 119.8(3) . . ?
C00Q C010 C00G 103.7(3) . . ?
C01N C010 C00G 137.0(4) . . ?
C01N C010 C00Q 119.3(4) . . ?
C00K C011 N00A 118.6(3) . . ?
C00L C011 N00A 118.8(3) . . ?
C00L C011 C00K 122.4(3) . . ?
C00K C012 H012 118.8 . . ?
C00Z C012 C00K 122.3(4) . . ?
C00Z C012 H012 118.8 . . ?
C02N C013 C00Y 116.3(5) . . ?
C02Z C013 C00Y 124.1(5) . . ?
C02Z C013 C02N 119.5(5) . . ?
C00U C014 H014 119.0 . . ?
C02D C014 C00U 122.0(4) . . ?
C02D C014 H014 119.0 . . ?
C00L C015 H015 106.5 . . ?
C00S C015 C00L 114.5(3) . . ?
C00S C015 H015 106.5 . . ?
C00S C015 C016 109.9(3) . . ?
C016 C015 C00L 112.4(3) . . ?
C016 C015 H015 106.5 . . ?
C01A C016 C015 123.3(4) . . ?
C01U C016 C015 118.4(4) . . ?
C01U C016 C01A 118.2(4) . . ?
C01Y C017 C00Y 122.1(4) . . ?
C025 C017 C00Y 119.1(4) . . ?
C025 C017 C01Y 118.7(4) . . ?
C00V C018 C01E 121.4(4) . . ?
C00V C018 C028 117.7(4) . . ?
C028 C018 C01E 120.8(4) . . ?
C00P C019 C00R 112.0(3) . . ?
C00P C019 H019 106.3 . . ?
C00R C019 H019 106.3 . . ?
C01H C019 C00P 113.7(4) . . ?
C01H C019 C00R 111.7(3) . . ?
C01H C019 H019 106.3 . . ?
C016 C01A H01A 120.0 . . ?
C01R C01A C016 120.0(4) . . ?
C01R C01A H01A 120.0 . . ?
C00W C01B H01B 119.9 . . ?
C00W C01B C02O 120.1(4) . . ?
C02O C01B H01B 119.9 . . ?
C01S C01D C01M 119.5(4) . . ?
C01S C01D C02G 117.0(4) . . ?
C02G C01D C01M 123.5(4) . . ?
C00E C01E C018 109.8(3) . . ?
C00E C01E H01E 107.2 . . ?
C00E C01E C022 115.2(3) . . ?
C018 C01E H01E 107.2 . . ?
C018 C01E C022 109.9(3) . . ?
C022 C01E H01E 107.2 . . ?
C00W C01F H01F 119.8 . . ?
C00W C01F C01V 120.5(5) . . ?
C01V C01F H01F 119.8 . . ?
C00Q C01G C021 116.0(4) . . ?
C00Q C01G C02D 116.8(4) . . ?
C02D C01G C021 127.2(4) . . ?
C030 C01H C019 122.6(4) . . ?
C035 C01H C019 119.1(5) . . ?
C035 C01H C030 118.3(5) . . ?
C00M C01I H01I 119.4 . . ?
C02T C01I C00M 121.2(4) . . ?
C02T C01I H01I 119.4 . . ?
C022 C01J H01J 119.3 . . ?
C02P C01J H01J 119.3 . . ?
C02P C01J C022 121.4(5) . . ?
C020 C01K H01K 120.4 . . ?
C02T C01K H01K 120.4 . . ?
C02T C01K C020 119.3(4) . . ?
C00S C01L H01L 119.8 . . ?
C031 C01L C00S 120.4(5) . . ?
C031 C01L H01L 119.8 . . ?
C00Z C01M H01M 106.7 . . ?
C01D C01M C00Z 113.1(3) . . ?
C01D C01M H01M 106.7 . . ?
C01D C01M C01P 112.6(3) . . ?
C01P C01M C00Z 110.6(3) . . ?
C01P C01M H01M 106.7 . . ?
C010 C01N H01N 121.1 . . ?
C010 C01N C01X 117.9(4) . . ?
C01X C01N H01N 121.1 . . ?
C01P C01O H01O 119.8 . . ?
C02B C01O H01O 119.8 . . ?
C02B C01O C01P 120.4(5) . . ?
C01O C01P C01M 121.7(4) . . ?
C02E C01P C01M 119.3(4) . . ?
C02E C01P C01O 118.8(4) . . ?
Pd5 C01Q H01Q 143.9 . . ?
C032 C01Q Pd5 72.3(3) . . ?
C032 C01Q H01Q 143.9 . . ?
C01A C01R H01R 119.9 . . ?
C02I C01R C01A 120.3(5) . . ?
C02I C01R H01R 119.9 . . ?
C01D C01S H01S 119.7 . . ?
C01D C01S C02R 120.5(5) . . ?
C02R C01S H01S 119.7 . . ?
C02A C01T H01T 119.9 . . ?
C02A C01T C02H 120.2(5) . . ?
C02H C01T H01T 119.9 . . ?
C016 C01U H01U 119.2 . . ?
C02U C01U C016 121.6(5) . . ?
C02U C01U H01U 119.2 . . ?
C01F C01V H01V 120.0 . . ?
C02L C01V C01F 119.9(5) . . ?
C02L C01V H01V 120.0 . . ?
C00S C01W H01W 119.8 . . ?
C033 C01W C00S 120.4(5) . . ?
C033 C01W H01W 119.8 . . ?
C01N C01X H01X 118.8 . . ?
C021 C01X C01N 122.5(4) . . ?
C021 C01X H01X 118.8 . . ?
C017 C01Y H01Y 119.8 . . ?
C02F C01Y C017 120.4(5) . . ?
C02F C01Y H01Y 119.8 . . ?
C029 C01Z H01Z 120.2 . . ?
C02B C01Z H01Z 120.2 . . ?
C02B C01Z C029 119.6(5) . . ?
C01K C020 H020 120.1 . . ?
C01K C020 C024 119.8(4) . . ?
C024 C020 H020 120.1 . . ?
C01G C021 H021 119.7 . . ?
C01X C021 C01G 120.6(4) . . ?
C01X C021 H021 119.7 . . ?
C01J C022 C01E 123.3(4) . . ?
C027 C022 C01E 118.3(4) . . ?
C027 C022 C01J 118.3(4) . . ?
C027 C023 H023 119.6 . . ?
C02J C023 H023 119.6 . . ?
C02J C023 C027 120.7(5) . . ?
C00M C024 H024 119.6 . . ?
C020 C024 C00M 120.9(4) . . ?
C020 C024 H024 119.6 . . ?
C017 C025 H025 119.8 . . ?
C017 C025 C02C 120.3(5) . . ?
C02C C025 H025 119.8 . . ?
C00P C026 H026 119.8 . . ?
C00P C026 C02S 120.4(5) . . ?
C02S C026 H026 119.8 . . ?
C022 C027 H027 119.7 . . ?
C023 C027 C022 120.5(5) . . ?
C023 C027 H027 119.7 . . ?
C018 C028 H028 119.5 . . ?
C02X C028 C018 120.9(5) . . ?
C02X C028 H028 119.5 . . ?
C01Z C029 H029 119.7 . . ?
C02E C029 C01Z 120.6(5) . . ?
C02E C029 H029 119.7 . . ?
C00P C02A H02A 119.4 . . ?
C01T C02A C00P 121.2(5) . . ?
C01T C02A H02A 119.4 . . ?
C01O C02B H02B 120.0 . . ?
C01Z C02B C01O 120.0(5) . . ?
C01Z C02B H02B 120.0 . . ?
C025 C02C H02C 119.8 . . ?
C02W C02C C025 120.3(5) . . ?
C02W C02C H02C 119.8 . . ?
C014 C02D C01G 120.4(4) . . ?
C014 C02D H02D 119.8 . . ?
C01G C02D H02D 119.8 . . ?
C01P C02E H02E 119.7 . . ?
C029 C02E C01P 120.6(5) . . ?
C029 C02E H02E 119.7 . . ?
C01Y C02F H02F 119.9 . . ?
C02W C02F C01Y 120.2(5) . . ?
C02W C02F H02F 119.9 . . ?
C01D C02G H02G 119.2 . . ?
C034 C02G C01D 121.7(5) . . ?
C034 C02G H02G 119.2 . . ?
C01T C02H H02H 120.3 . . ?
C02S C02H C01T 119.4(5) . . ?
C02S C02H H02H 120.3 . . ?
C01R C02I H02I 119.8 . . ?
C02U C02I C01R 120.5(5) . . ?
C02U C02I H02I 119.8 . . ?
C023 C02J H02J 120.5 . . ?
C023 C02J C02P 119.0(5) . . ?
C02P C02J H02J 120.5 . . ?
C00V C02K H02K 119.7 . . ?
C02Q C02K C00V 120.7(5) . . ?
C02Q C02K H02K 119.7 . . ?
C01V C02L H02L 119.9 . . ?
C01V C02L C02O 120.2(5) . . ?
C02O C02L H02L 119.9 . . ?
C02R C02M H02M 120.6 . . ?
C02R C02M C034 118.9(5) . . ?
C034 C02M H02M 120.6 . . ?
C013 C02N H02N 119.9 . . ?
C03B C02N C013 120.2(6) . . ?
C03B C02N H02N 119.9 . . ?
C01B C02O H02O 119.8 . . ?
C02L C02O C01B 120.4(5) . . ?
C02L C02O H02O 119.8 . . ?
C01J C02P C02J 119.8(5) . . ?
C01J C02P H02P 120.1 . . ?
C02J C02P H02P 120.1 . . ?
C02K C02Q H02Q 120.3 . . ?
C02X C02Q C02K 119.4(5) . . ?
C02X C02Q H02Q 120.3 . . ?
C01S C02R H02R 119.4 . . ?
C02M C02R C01S 121.3(5) . . ?
C02M C02R H02R 119.4 . . ?
C026 C02S H02S 119.8 . . ?
C02H C02S C026 120.3(5) . . ?
C02H C02S H02S 119.8 . . ?
C01I C02T H02T 119.6 . . ?
C01K C02T C01I 120.8(5) . . ?
C01K C02T H02T 119.6 . . ?
C01U C02U H02U 120.3 . . ?
C02I C02U C01U 119.4(5) . . ?
C02I C02U H02U 120.3 . . ?
Pd5 C02V H02V 145.1 . . ?
C032 C02V Pd5 69.8(3) . . ?
C032 C02V H02V 145.1 . . ?
C02C C02W H02W 120.0 . . ?
C02F C02W C02C 120.1(5) . . ?
C02F C02W H02W 120.0 . . ?
C028 C02X H02X 119.7 . . ?
C02Q C02X C028 120.7(5) . . ?
C02Q C02X H02X 119.7 . . ?
C031 C02Y H02Y 120.5 . . ?
C031 C02Y C033 119.0(5) . . ?
C033 C02Y H02Y 120.5 . . ?
C013 C02Z H02Z 119.7 . . ?
C013 C02Z C039 120.6(6) . . ?
C039 C02Z H02Z 119.7 . . ?
C01H C030 H030 119.9 . . ?
C036 C030 C01H 120.2(6) . . ?
C036 C030 H030 119.9 . . ?
C01L C031 H031 119.4 . . ?
C02Y C031 C01L 121.1(6) . . ?
C02Y C031 H031 119.4 . . ?
Pd5 C032 H032 118.9 . . ?
C01Q C032 Pd5 69.2(3) . . ?
C01Q C032 H032 118.9 . . ?
C02V C032 Pd5 73.8(3) . . ?
C02V C032 C01Q 120.9(6) . . ?
C02V C032 H032 118.9 . . ?
C01W C033 H033 119.5 . . ?
C02Y C033 C01W 121.0(6) . . ?
C02Y C033 H033 119.5 . . ?
C02G C034 H034 119.7 . . ?
C02M C034 C02G 120.7(6) . . ?
C02M C034 H034 119.7 . . ?
C01H C035 H035 119.7 . . ?
C03C C035 C01H 120.5(8) . . ?
C03C C035 H035 119.7 . . ?
C030 C036 H036 119.8 . . ?
C030 C036 C037 120.4(7) . . ?
C037 C036 H036 119.8 . . ?
C036 C037 H037 120.2 . . ?
C03C C037 C036 119.7(6) . . ?
C03C C037 H037 120.2 . . ?
C039 C038 H038 119.1 . . ?
C039 C038 C03B 121.7(6) . . ?
C03B C038 H038 119.1 . . ?
C02Z C039 H039 120.5 . . ?
C038 C039 C02Z 118.9(7) . . ?
C038 C039 H039 120.5 . . ?
Cl5 C03A Cl7 112.3(4) . . ?
Cl5 C03A H03A 109.1 . . ?
Cl5 C03A H03D 109.1 . . ?
Cl7 C03A H03A 109.1 . . ?
Cl7 C03A H03D 109.1 . . ?
H03A C03A H03D 107.9 . . ?
C02N C03B H03B 120.5 . . ?
C038 C03B C02N 119.0(7) . . ?
C038 C03B H03B 120.5 . . ?
C035 C03C H03C 119.6 . . ?
C037 C03C C035 120.9(7) . . ?
C037 C03C H03C 119.6 . . ?
Cl1 C03D H03I 108.6 . . ?
Cl1 C03D H03J 108.6 . . ?
Cl C03D Cl1 114.6(5) . . ?
Cl C03D H03I 108.6 . . ?
Cl C03D H03J 108.6 . . ?
H03I C03D H03J 107.6 . . ?
Cl8 C03E Cl2 111.5(5) . . ?
Cl8 C03E H03E 109.3 . . ?
Cl8 C03E H03F 109.3 . . ?
Cl2 C03E H03E 109.3 . . ?
Cl2 C03E H03F 109.3 . . ?
H03E C03E H03F 108.0 . . ?
Cl3 C03F H03G 109.3 . . ?
Cl3 C03F H03H 109.3 . . ?
Cl4 C03F Cl3 111.6(5) . . ?
Cl4 C03F H03G 109.3 . . ?
Cl4 C03F H03H 109.3 . . ?
H03G C03F H03H 108.0 . . ?

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
Pd5 C01Q C032 C02V -54.9(5) . . . . ?
Pd5 C02V C032 C01Q 52.8(4) . . . . ?
N00B C00D C00E C00F 177.2(3) . . . . ?
N00B C00D C00E C01E 2.9(5) . . . . ?
N00B C00D C00H C00N -5.8(5) . . . . ?
N00B C00D C00H C00O 179.3(3) . . . . ?
N00B C00G C00J N00A 2.6(4) . . . . ?
N00B C00G C00J C00I -178.7(3) . . . . ?
N00B C00G C010 C00Q -178.3(5) . . . . ?
N00B C00G C010 C01N -1.4(10) . . . . ?
C00D N00B C00G C00J 179.9(4) . . . . ?
C00D N00B C00G C010 -4.4(8) . . . . ?
C00D N00B C00T Pd5 -4.6(6) . . . . ?
C00D N00B C00T N00A 179.0(3) . . . . ?
C00D C00E C00F C00R 2.4(6) . . . . ?
C00D C00E C01E C018 87.9(4) . . . . ?
C00D C00E C01E C022 -147.4(3) . . . . ?
C00D C00H C00N C00M -89.2(4) . . . . ?
C00D C00H C00N C00W 143.1(4) . . . . ?
C00D C00H C00O C00R 4.8(6) . . . . ?
C00E C00D C00H C00N 170.3(3) . . . . ?
C00E C00D C00H C00O -4.6(5) . . . . ?
C00E C00F C00R C00O -2.2(6) . . . . ?
C00E C00F C00R C019 178.6(4) . . . . ?
C00E C01E C022 C01J 22.9(5) . . . . ?
C00E C01E C022 C027 -160.4(4) . . . . ?
C00F C00E C01E C018 -86.2(4) . . . . ?
C00F C00E C01E C022 38.6(5) . . . . ?
C00F C00R C019 C00P 56.2(5) . . . . ?
C00F C00R C019 C01H -72.7(5) . . . . ?
C00G N00B C00D C00E -82.4(5) . . . . ?
C00G N00B C00D C00H 93.8(5) . . . . ?
C00G N00B C00T Pd5 177.9(3) . . . . ?
C00G N00B C00T N00A 1.6(4) . . . . ?
C00G C010 C01N C01X -178.6(5) . . . . ?
C00H C00D C00E C00F 1.1(5) . . . . ?
C00H C00D C00E C01E -173.2(3) . . . . ?
C00H C00N C00W C01B 130.5(4) . . . . ?
C00H C00N C00W C01F -49.9(5) . . . . ?
C00H C00O C00R C00F -1.5(6) . . . . ?
C00H C00O C00R C019 177.8(3) . . . . ?
C00I C00Q C010 C00G 0.2(5) . . . . ?
C00I C00Q C010 C01N -177.3(4) . . . . ?
C00I C00Q C01G C021 177.7(4) . . . . ?
C00I C00Q C01G C02D -1.6(7) . . . . ?
C00I C00U C014 C02D 0.6(7) . . . . ?
C00J N00A C00T Pd5 -176.4(3) . . . . ?
C00J N00A C00T N00B 0.1(4) . . . . ?
C00J N00A C011 C00K 113.7(4) . . . . ?
C00J N00A C011 C00L -71.2(5) . . . . ?
C00J C00G C010 C00Q -2.6(5) . . . . ?
C00J C00G C010 C01N 174.2(5) . . . . ?
C00J C00I C00Q C010 2.1(5) . . . . ?
C00J C00I C00Q C01G -178.1(4) . . . . ?
C00J C00I C00U C014 178.6(5) . . . . ?
C00K C00Y C013 C02N 153.3(4) . . . . ?
C00K C00Y C013 C02Z -30.2(6) . . . . ?
C00K C00Y C017 C01Y 85.0(5) . . . . ?
C00K C00Y C017 C025 -98.3(5) . . . . ?
C00L C00X C00Z C012 1.3(7) . . . . ?
C00L C00X C00Z C01M 179.7(4) . . . . ?
C00L C015 C016 C01A 32.4(6) . . . . ?
C00L C015 C016 C01U -149.9(4) . . . . ?
C00M C00N C00W C01B 5.4(5) . . . . ?
C00M C00N C00W C01F -174.9(4) . . . . ?
C00M C01I C02T C01K -0.3(8) . . . . ?
C00N C00H C00O C00R -170.2(4) . . . . ?
C00N C00M C01I C02T -179.8(5) . . . . ?
C00N C00M C024 C020 -179.6(4) . . . . ?
C00N C00W C01B C02O -178.5(4) . . . . ?
C00N C00W C01F C01V 178.4(4) . . . . ?
C00O C00H C00N C00M 85.7(4) . . . . ?
C00O C00H C00N C00W -42.1(5) . . . . ?
C00O C00R C019 C00P -123.1(4) . . . . ?
C00O C00R C019 C01H 108.0(5) . . . . ?
C00P C019 C01H C030 -52.6(6) . . . . ?
C00P C019 C01H C035 128.2(5) . . . . ?
C00P C026 C02S C02H 0.3(9) . . . . ?
C00Q C00I C00J N00A 174.1(5) . . . . ?
C00Q C00I C00J C00G -3.7(5) . . . . ?
C00Q C00I C00U C014 -1.2(6) . . . . ?
C00Q C010 C01N C01X -2.1(6) . . . . ?
C00Q C01G C021 C01X 1.7(8) . . . . ?
C00Q C01G C02D C014 0.8(8) . . . . ?
C00R C019 C01H C030 75.3(5) . . . . ?
C00R C019 C01H C035 -103.9(5) . . . . ?
C00S C015 C016 C01A -96.4(5) . . . . ?
C00S C015 C016 C01U 81.3(5) . . . . ?
C00S C01L C031 C02Y 0.2(8) . . . . ?
C00S C01W C033 C02Y 1.5(7) . . . . ?
C00T N00A C00J C00G -1.7(4) . . . . ?
C00T N00A C00J C00I -179.6(5) . . . . ?
C00T N00A C011 C00K -77.6(5) . . . . ?
C00T N00A C011 C00L 97.6(4) . . . . ?
C00T N00B C00D C00E 100.5(5) . . . . ?
C00T N00B C00D C00H -83.3(5) . . . . ?
C00T N00B C00G C00J -2.7(4) . . . . ?
C00T N00B C00G C010 173.0(5) . . . . ?
C00U C00I C00J N00A -5.8(10) . . . . ?
C00U C00I C00J C00G 176.4(5) . . . . ?
C00U C00I C00Q C010 -178.0(4) . . . . ?
C00U C00I C00Q C01G 1.8(7) . . . . ?
C00U C014 C02D C01G -0.4(8) . . . . ?
C00V C018 C01E C00E 57.1(5) . . . . ?
C00V C018 C01E C022 -70.6(5) . . . . ?
C00V C018 C028 C02X 0.3(7) . . . . ?
C00V C02K C02Q C02X -0.7(8) . . . . ?
C00W C01B C02O C02L -0.2(7) . . . . ?
C00W C01F C01V C02L 0.3(8) . . . . ?
C00X C00L C011 N00A -172.5(3) . . . . ?
C00X C00L C011 C00K 2.5(6) . . . . ?
C00X C00L C015 C00S 45.6(5) . . . . ?
C00X C00L C015 C016 -80.7(5) . . . . ?
C00X C00Z C012 C00K 0.3(7) . . . . ?
C00X C00Z C01M C01D -101.8(5) . . . . ?
C00X C00Z C01M C01P 25.6(6) . . . . ?
C00Y C00K C011 N00A -3.8(5) . . . . ?
C00Y C00K C011 C00L -178.8(4) . . . . ?
C00Y C00K C012 C00Z 177.3(4) . . . . ?
C00Y C013 C02N C03B 175.6(5) . . . . ?
C00Y C013 C02Z C039 -177.7(5) . . . . ?
C00Y C017 C01Y C02F 177.1(4) . . . . ?
C00Y C017 C025 C02C -176.2(5) . . . . ?
C00Z C01M C01P C01O -97.1(5) . . . . ?
C00Z C01M C01P C02E 78.1(5) . . . . ?
C010 C00G C00J N00A -174.6(3) . . . . ?
C010 C00G C00J C00I 4.1(5) . . . . ?
C010 C00Q C01G C021 -2.5(7) . . . . ?
C010 C00Q C01G C02D 178.3(4) . . . . ?
C010 C01N C01X C021 1.4(7) . . . . ?
C011 N00A C00J C00G 168.1(4) . . . . ?
C011 N00A C00J C00I -9.8(8) . . . . ?
C011 N00A C00T Pd5 13.2(5) . . . . ?
C011 N00A C00T N00B -170.3(3) . . . . ?
C011 C00K C00Y C013 -64.9(5) . . . . ?
C011 C00K C00Y C017 169.8(4) . . . . ?
C011 C00K C012 C00Z -0.5(6) . . . . ?
C011 C00L C00X C00Z -2.7(6) . . . . ?
C011 C00L C015 C00S -136.3(4) . . . . ?
C011 C00L C015 C016 97.4(4) . . . . ?
C012 C00K C00Y C013 117.4(4) . . . . ?
C012 C00K C00Y C017 -7.9(5) . . . . ?
C012 C00K C011 N00A 174.0(3) . . . . ?
C012 C00K C011 C00L -1.0(6) . . . . ?
C012 C00Z C01M C01D 76.6(5) . . . . ?
C012 C00Z C01M C01P -156.1(4) . . . . ?
C013 C00Y C017 C01Y -43.0(5) . . . . ?
C013 C00Y C017 C025 133.6(4) . . . . ?
C013 C02N C03B C038 3.3(10) . . . . ?
C013 C02Z C039 C038 1.5(9) . . . . ?
C015 C00L C00X C00Z 175.5(4) . . . . ?
C015 C00L C011 N00A 9.4(6) . . . . ?
C015 C00L C011 C00K -175.7(4) . . . . ?
C015 C00S C01L C031 -177.8(4) . . . . ?
C015 C00S C01W C033 177.0(4) . . . . ?
C015 C016 C01A C01R 177.4(4) . . . . ?
C015 C016 C01U C02U -177.7(4) . . . . ?
C016 C01A C01R C02I 0.6(8) . . . . ?
C016 C01U C02U C02I -0.3(8) . . . . ?
C017 C00Y C013 C02N -78.7(5) . . . . ?
C017 C00Y C013 C02Z 97.8(5) . . . . ?
C017 C01Y C02F C02W -1.3(7) . . . . ?
C017 C025 C02C C02W -0.6(9) . . . . ?
C018 C00V C02K C02Q -0.3(7) . . . . ?
C018 C01E C022 C01J 147.5(4) . . . . ?
C018 C01E C022 C027 -35.7(5) . . . . ?
C018 C028 C02X C02Q -1.3(8) . . . . ?
C019 C00P C026 C02S 175.7(5) . . . . ?
C019 C00P C02A C01T -176.4(5) . . . . ?
C019 C01H C030 C036 178.4(5) . . . . ?
C019 C01H C035 C03C -178.8(6) . . . . ?
C01A C016 C01U C02U 0.1(7) . . . . ?
C01A C01R C02I C02U -0.7(8) . . . . ?
C01B C00W C01F C01V -2.0(7) . . . . ?
C01D C01M C01P C01O 30.5(5) . . . . ?
C01D C01M C01P C02E -154.3(4) . . . . ?
C01D C01S C02R C02M -0.1(8) . . . . ?
C01D C02G C034 C02M -1.0(10) . . . . ?
C01E C00E C00F C00R 176.6(4) . . . . ?
C01E C018 C028 C02X -176.8(4) . . . . ?
C01E C022 C027 C023 -179.5(4) . . . . ?
C01F C00W C01B C02O 1.9(6) . . . . ?
C01F C01V C02L C02O 1.4(8) . . . . ?
C01G C00Q C010 C00G -179.6(4) . . . . ?
C01G C00Q C010 C01N 2.8(7) . . . . ?
C01H C030 C036 C037 1.0(9) . . . . ?
C01H C035 C03C C037 -0.1(12) . . . . ?
C01I C00M C00N C00H 137.4(4) . . . . ?
C01I C00M C00N C00W -96.4(5) . . . . ?
C01I C00M C024 C020 0.2(7) . . . . ?
C01J C022 C027 C023 -2.6(7) . . . . ?
C01K C020 C024 C00M -0.9(8) . . . . ?
C01L C00S C015 C00L -85.3(5) . . . . ?
C01L C00S C015 C016 42.3(5) . . . . ?
C01L C00S C01W C033 -0.3(6) . . . . ?
C01M C00Z C012 C00K -178.1(4) . . . . ?
C01M C01D C01S C02R -179.9(4) . . . . ?
C01M C01D C02G C034 -179.5(5) . . . . ?
C01M C01P C02E C029 -174.1(4) . . . . ?
C01N C01X C021 C01G -1.2(8) . . . . ?
C01O C01P C02E C029 1.2(7) . . . . ?
C01P C01O C02B C01Z -0.9(7) . . . . ?
C01R C02I C02U C01U 0.6(9) . . . . ?
C01S C01D C01M C00Z -173.8(4) . . . . ?
C01S C01D C01M C01P 59.9(5) . . . . ?
C01S C01D C02G C034 -0.2(9) . . . . ?
C01T C02H C02S C026 -0.7(9) . . . . ?
C01U C016 C01A C01R -0.3(7) . . . . ?
C01V C02L C02O C01B -1.5(8) . . . . ?
C01W C00S C015 C00L 97.5(4) . . . . ?
C01W C00S C015 C016 -134.9(4) . . . . ?
C01W C00S C01L C031 -0.6(6) . . . . ?
C01Y C017 C025 C02C 0.5(7) . . . . ?
C01Y C02F C02W C02C 1.3(8) . . . . ?
C01Z C029 C02E C01P -1.2(8) . . . . ?
C020 C01K C02T C01I -0.4(8) . . . . ?
C021 C01G C02D C014 -178.3(5) . . . . ?
C022 C01J C02P C02J -2.8(7) . . . . ?
C023 C02J C02P C01J -2.0(8) . . . . ?
C024 C00M C00N C00H -42.8(5) . . . . ?
C024 C00M C00N C00W 83.3(5) . . . . ?
C024 C00M C01I C02T 0.5(7) . . . . ?
C025 C017 C01Y C02F 0.4(7) . . . . ?
C025 C02C C02W C02F -0.3(9) . . . . ?
C026 C00P C019 C00R 32.2(6) . . . . ?
C026 C00P C019 C01H 160.0(4) . . . . ?
C026 C00P C02A C01T -1.5(7) . . . . ?
C027 C023 C02J C02P 4.5(8) . . . . ?
C028 C018 C01E C00E -125.9(4) . . . . ?
C028 C018 C01E C022 106.3(5) . . . . ?
C029 C01Z C02B C01O 1.0(8) . . . . ?
C02A C00P C019 C00R -153.0(4) . . . . ?
C02A C00P C019 C01H -25.2(6) . . . . ?
C02A C00P C026 C02S 0.8(8) . . . . ?
C02A C01T C02H C02S 0.0(9) . . . . ?
C02B C01O C01P C01M 175.1(4) . . . . ?
C02B C01O C01P C02E -0.1(6) . . . . ?
C02B C01Z C029 C02E 0.1(8) . . . . ?
C02D C01G C021 C01X -179.2(5) . . . . ?
C02G C01D C01M C00Z 5.6(6) . . . . ?
C02G C01D C01M C01P -120.7(5) . . . . ?
C02G C01D C01S C02R 0.7(7) . . . . ?
C02H C01T C02A C00P 1.1(8) . . . . ?
C02J C023 C027 C022 -2.2(8) . . . . ?
C02K C00V C018 C01E 177.6(4) . . . . ?
C02K C00V C018 C028 0.5(7) . . . . ?
C02K C02Q C02X C028 1.5(8) . . . . ?
C02N C013 C02Z C039 -1.3(8) . . . . ?
C02P C01J C022 C01E -178.1(4) . . . . ?
C02P C01J C022 C027 5.1(6) . . . . ?
C02R C02M C034 C02G 1.6(10) . . . . ?
C02T C01K C020 C024 1.1(8) . . . . ?
C02Z C013 C02N C03B -1.1(8) . . . . ?
C030 C01H C035 C03C 1.9(9) . . . . ?
C030 C036 C037 C03C 0.9(11) . . . . ?
C031 C02Y C033 C01W -1.8(8) . . . . ?
C033 C02Y C031 C01L 0.9(8) . . . . ?
C034 C02M C02R C01S -1.1(9) . . . . ?
C035 C01H C030 C036 -2.4(7) . . . . ?
C036 C037 C03C C035 -1.3(12) . . . . ?
C039 C038 C03B C02N -3.2(10) . . . . ?
C03B C038 C039 C02Z 0.8(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 125.9 41.5 ?
2 0.186 0.003 0.040 27.1 0.0 ?
3 0.814 -0.003 0.960 27.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.197
_oxdiff_exptl_absorpt_empirical_full_min 0.340
