# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_123
_database_code_depnum_ccdc_archive 'CCDC 2343113'
loop_
_audit_author_name
_audit_author_address
'Hongwen Deng'
;Xiamen University
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C85 H84 N2 P6 Pd4 S2, 2(C2 H4 O2), 2(C2 H3 O2)'
_chemical_formula_sum            'C93 H98 N2 O8 P6 Pd4 S2'
_chemical_formula_weight         2047.27
_chemical_absolute_configuration ad
_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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.05960(10)
_cell_length_b                   17.05960(10)
_cell_length_c                   33.1893(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9659.08(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17332
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2990
_cell_measurement_theta_min      2.5620
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    7.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orangish
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            31604
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.295
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  97.00   0.50    2.62    --  105.19-110.00  24.00   94
  2  ω     36.00  70.00   0.50    2.62    --  105.19 -61.00 150.00   68
  3  ω     62.00 105.00   0.50    2.62    --  105.19 -95.00  90.00   86
  4  ω     39.00  73.00   0.50    2.62    --  105.19 -61.00-120.00   68
  5  ω     36.00  69.00   0.50    2.62    --  105.19 -61.00-180.00   66
  6  ω     96.00 177.00   0.50    2.62    --  105.19  40.00  37.00  162
  7  ω   -119.00 -39.00   0.50    0.65    --  -47.62 -40.00-116.00  160
  8  ω    -63.00 -32.00   0.50    2.62    --  -99.00  61.00-120.00   62
  9  ω    -23.00  10.00   0.50    0.65    --  -47.62  19.00-180.00   66
 10  ω   -112.00 -85.00   0.50    0.65    --  -47.62-125.00  30.00   54
 11  ω   -102.00 -67.00   0.50    2.62    --  -99.00 125.00 150.00   70
 12  ω    -53.00 -27.00   0.50    2.62    --  -99.00 125.00 150.00   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      0.0783248000
_diffrn_orient_matrix_UB_12      -0.0279182000
_diffrn_orient_matrix_UB_13      0.0181055000
_diffrn_orient_matrix_UB_21      -0.0166071000
_diffrn_orient_matrix_UB_22      -0.0837105000
_diffrn_orient_matrix_UB_23      -0.0151597000
_diffrn_orient_matrix_UB_31      0.0418388000
_diffrn_orient_matrix_UB_32      0.0190218000
_diffrn_orient_matrix_UB_33      -0.0399621000
_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'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                9039
_reflns_number_total             9714
_reflns_odcompleteness_completeness 99.84
_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.
 
 _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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Flack x determined using 3464 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9714
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.089
_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)+(0.0624P)²+25.0275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O00U-O00U_$1
 2.9 with sigma of 0.01
 C01K_$1-C01F_$1
 1.52 with sigma of 0.02
 O00U-C01F
 1.2 with sigma of 0.01
 O00W-C01F
 1.3 with sigma of 0.01
 O00U_$2-O00U_$3
 2.84 with sigma of 0.001
 O00U_$3-O00U_$2
 2.85 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O00W) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C01O) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01F) \\sim Ueq, Uanis(O00U) \\sim Ueq, Uanis(O00W) \\sim Ueq,
Uanis(C01K) \\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H00e(0.5) H00d(0.5) O00U(0.5) O00W(0.5) H00W(0.5) C01F(0.5)
 C01K(0.5) H01h(0.5) H01i(0.5) H01k(0.5) C3(0.5) H3a(0.5) H3b(0.5) H3c(0.5)
 O5(0.5) O4(0.5) C5(0.5) O7(0.5) O1(0.5) H1(0.5) C6(0.5) C3A(0.5) H3Aa(0.5)
 H3Ab(0.5) H3Ac(0.5) O2(0.5) O9(0.5) C7(0.5) C8(0.5) H8b(0.5) H8c(0.5) H8a(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C007(H00a,H00b), C00E(H00e,H00d)
5.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00c), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C016(H016), C018(H018), C019(H019), C01D(H01D), C2(H2), C01J(H01J)
5.c Tetrahedral OH refined with riding coordinates:
 O00W(H00W)
5.d Idealised Me refined as rotating group:
 C01E(H01a,H01b,H01c), C01K(H01h,H01i,H01k), C1(H1a,H1b,H1c), C01O(H01e,H01f,
 H01g), C3(H3a,H3b,H3c), C3A(H3Aa,H3Ab,H3Ac), C8(H8b,H8c,H8a)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_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 0.35992(3) 0.34989(3) 0.53878(2) 0.03248(14) Uani 1 1 d . . . . .
Pd02 Pd 0.43441(4) 0.50679(4) 0.53739(2) 0.03666(16) Uani 1 1 d . . . . .
P003 P 0.23188(12) 0.31209(12) 0.53285(6) 0.0343(4) Uani 1 1 d . . . . .
P004 P 0.38143(12) 0.35529(13) 0.60796(6) 0.0359(4) Uani 1 1 d . . . . .
P005 P 0.49002(13) 0.50256(14) 0.59976(6) 0.0396(4) Uani 1 1 d . . . . .
S006 S 0.49180(13) 0.38370(12) 0.52790(6) 0.0361(4) Uani 1 1 d . . . . .
C007 C 0.4717(5) 0.4083(6) 0.6243(3) 0.042(2) Uani 1 1 d . . . . .
H00A H 0.468291 0.417221 0.653768 0.051 Uiso 1 1 calc R U . . .
H00B H 0.517368 0.373802 0.619454 0.051 Uiso 1 1 calc R U . . .
C008 C 0.3852(6) 0.6104(5) 0.5425(3) 0.045(2) Uani 1 1 d . . . . .
C009 C 0.0440(6) 0.4115(7) 0.4757(3) 0.049(2) Uani 1 1 d . . . . .
H009 H -0.004363 0.394705 0.464376 0.059 Uiso 1 1 calc R U . . .
C00A C 0.0929(5) 0.3581(6) 0.4940(3) 0.044(2) Uani 1 1 d . . . . .
H00C H 0.077563 0.304741 0.496381 0.053 Uiso 1 1 calc R U . . .
C00B C 0.3965(5) 0.2623(6) 0.6330(3) 0.043(2) Uani 1 1 d . . . . .
C00C C 0.3030(5) 0.4071(6) 0.6347(3) 0.0416(19) Uani 1 1 d . . . . .
C00D C 0.1653(6) 0.3830(6) 0.5090(2) 0.0412(19) Uani 1 1 d . . . . .
C00E C 0.2257(5) 0.2257(5) 0.500000 0.043(3) Uani 1 2 d S T P . .
H00E H 0.176837 0.226752 0.483899 0.051 Uiso 0.5 1 calc R U P . .
H00D H 0.226756 0.176838 0.516102 0.051 Uiso 0.5 1 calc R U P . .
C00F C 0.4206(6) 0.2546(6) 0.6729(3) 0.047(2) Uani 1 1 d . . . . .
H00F H 0.431792 0.300061 0.688392 0.056 Uiso 1 1 calc R U . . .
C00G C 0.3871(6) 0.1929(6) 0.6105(3) 0.045(2) Uani 1 1 d . . . . .
H00G H 0.373988 0.195968 0.582744 0.054 Uiso 1 1 calc R U . . .
C00H C 0.1865(6) 0.4607(5) 0.5063(3) 0.044(2) Uani 1 1 d . . . . .
H00H H 0.235712 0.477472 0.516617 0.053 Uiso 1 1 calc R U . . .
C00I C 0.1276(5) 0.3373(6) 0.5972(3) 0.042(2) Uani 1 1 d . . . . .
H00I H 0.114894 0.385298 0.584192 0.050 Uiso 1 1 calc R U . . .
C00J C 0.2777(6) 0.3880(6) 0.6732(3) 0.046(2) Uani 1 1 d . . . . .
H00J H 0.297128 0.342083 0.686038 0.055 Uiso 1 1 calc R U . . .
C00K C 0.4148(7) 0.1161(7) 0.6682(3) 0.058(3) Uani 1 1 d . . . . .
H00K H 0.418272 0.066433 0.681070 0.069 Uiso 1 1 calc R U . . .
C00L C 0.2184(6) 0.5198(6) 0.6357(4) 0.056(3) Uani 1 1 d . . . . .
H00L H 0.197224 0.564556 0.622648 0.067 Uiso 1 1 calc R U . . .
C00M C 0.1133(6) 0.2511(7) 0.6536(3) 0.053(3) Uani 1 1 d . . . . .
H00M H 0.091740 0.240201 0.679410 0.064 Uiso 1 1 calc R U . . .
C00N C 0.3968(7) 0.1198(7) 0.6285(3) 0.054(3) Uani 1 1 d . . . . .
H00N H 0.390870 0.073221 0.613138 0.065 Uiso 1 1 calc R U . . .
C00O C 0.4281(6) 0.1823(7) 0.6900(3) 0.055(3) Uani 1 1 d . . . . .
H00O H 0.442830 0.178119 0.717508 0.066 Uiso 1 1 calc R U . . .
C00P C 0.1954(6) 0.5009(7) 0.6742(4) 0.062(3) Uani 1 1 d . . . . .
H00P H 0.158932 0.533423 0.687985 0.075 Uiso 1 1 calc R U . . .
C00Q C 0.2732(6) 0.4727(6) 0.6161(3) 0.047(2) Uani 1 1 d . . . . .
H00Q H 0.290022 0.486031 0.589731 0.056 Uiso 1 1 calc R U . . .
N00R N 0.3535(6) 0.6692(5) 0.5430(3) 0.053(2) Uani 1 1 d . . . . .
C00S C 0.7572(7) 0.5319(7) 0.5970(4) 0.063(3) Uani 1 1 d . . . . .
H00S H 0.812425 0.538906 0.596414 0.075 Uiso 1 1 calc R U . . .
C00T C 0.7146(7) 0.5374(8) 0.5618(4) 0.067(3) Uani 1 1 d . . . . .
H00T H 0.740770 0.548265 0.537157 0.081 Uiso 1 1 calc R U . . .
O00U O -0.1980(5) 0.6842(5) 0.5019(4) 0.054(4) Uani 0.5 1 d D U P . .
C00V C 0.2248(7) 0.4351(8) 0.6929(3) 0.059(3) Uani 1 1 d . . . . .
H00V H 0.208536 0.422251 0.719510 0.071 Uiso 1 1 calc R U . . .
O00W O -0.1469(7) 0.5936(7) 0.4727(4) 0.054(3) Uani 0.5 1 d D U P . .
H00W H -0.129427 0.588446 0.496251 0.081 Uiso 0.5 1 calc R U P . .
C00X C 0.7209(7) 0.5165(8) 0.6324(4) 0.064(3) Uani 1 1 d . . . . .
H00X H 0.750591 0.513150 0.656560 0.077 Uiso 1 1 calc R U . . .
C00Y C 0.5965(6) 0.5110(6) 0.5982(3) 0.047(2) Uani 1 1 d . . . . .
C00Z C 0.1369(6) 0.5140(6) 0.4888(3) 0.053(2) Uani 1 1 d . . . . .
H00Z H 0.151885 0.567505 0.486993 0.064 Uiso 1 1 calc R U . . .
C010 C 0.1955(6) 0.2150(6) 0.5980(3) 0.046(2) Uani 1 1 d . . . . .
H010 H 0.229355 0.178116 0.585487 0.055 Uiso 1 1 calc R U . . .
C011 C 0.6389(7) 0.5055(7) 0.6335(3) 0.060(3) Uani 1 1 d . . . . .
H011 H 0.613205 0.494453 0.658275 0.072 Uiso 1 1 calc R U . . .
C012 C 0.1627(6) 0.1983(6) 0.6355(3) 0.050(2) Uani 1 1 d . . . . .
H012 H 0.174734 0.150220 0.648628 0.060 Uiso 1 1 calc R U . . .
C013 C 0.6343(6) 0.5272(6) 0.5619(3) 0.054(2) Uani 1 1 d . . . . .
H013 H 0.605248 0.531234 0.537560 0.064 Uiso 1 1 calc R U . . .
C014 C 0.4106(7) 0.5672(7) 0.6671(3) 0.060(3) Uani 1 1 d . . . . .
H014 H 0.391234 0.515992 0.672493 0.072 Uiso 1 1 calc R U . . .
C016 C 0.3881(8) 0.6287(9) 0.6914(4) 0.077(4) Uani 1 1 d . . . . .
H016 H 0.352984 0.620039 0.713121 0.092 Uiso 1 1 calc R U . . .
C017 C 0.1786(6) 0.2855(5) 0.5787(3) 0.041(2) Uani 1 1 d . . . . .
C018 C 0.0949(6) 0.3206(6) 0.6340(3) 0.048(2) Uani 1 1 d . . . . .
H018 H 0.059603 0.356631 0.646116 0.057 Uiso 1 1 calc R U . . .
C019 C 0.0655(7) 0.4904(7) 0.4738(3) 0.060(3) Uani 1 1 d . . . . .
H019 H 0.030844 0.527692 0.462231 0.072 Uiso 1 1 calc R U . . .
C01A C 0.4606(6) 0.5789(6) 0.6353(3) 0.049(2) Uani 1 1 d . . . . .
C01C C 0.3126(10) 0.7451(7) 0.5414(4) 0.076(4) Uani 1 1 d . . . . .
C01D C 0.4167(9) 0.7026(10) 0.6839(5) 0.091(5) Uani 1 1 d . . . . .
H01D H 0.401210 0.745367 0.700467 0.109 Uiso 1 1 calc R U . . .
C01E C 0.2731(12) 0.7519(10) 0.5028(5) 0.108(6) Uani 1 1 d . U . . .
H01A H 0.300189 0.719453 0.482792 0.162 Uiso 1 1 calc R U . . .
H01B H 0.273732 0.806760 0.494024 0.162 Uiso 1 1 calc R U . . .
H01C H 0.218723 0.734115 0.505480 0.162 Uiso 1 1 calc R U . . .
C01F C -0.1945(8) 0.6506(9) 0.4717(4) 0.043(4) Uani 0.5 1 d D U P . .
C2 C 0.4870(9) 0.6521(8) 0.6275(4) 0.078(4) Uani 1 1 d . . . . .
H2 H 0.519135 0.661043 0.604608 0.093 Uiso 1 1 calc R U . . .
C01J C 0.4677(12) 0.7146(9) 0.6525(5) 0.105(6) Uani 1 1 d . . . . .
H01J H 0.489665 0.764968 0.647934 0.126 Uiso 1 1 calc R U . . .
C01K C -0.2331(12) 0.6706(13) 0.4330(5) 0.055(5) Uani 0.5 1 d . U P . .
H01H H -0.288388 0.683093 0.437870 0.082 Uiso 0.5 1 calc R U P . .
H01I H -0.229516 0.625870 0.414543 0.082 Uiso 0.5 1 calc R U P . .
H01K H -0.206992 0.716083 0.420928 0.082 Uiso 0.5 1 calc R U P . .
C1 C 0.3771(15) 0.8074(9) 0.5413(7) 0.138(8) Uani 1 1 d . U . . .
H1A H 0.409157 0.802104 0.565603 0.207 Uiso 1 1 calc R U . . .
H1B H 0.353198 0.859668 0.540659 0.207 Uiso 1 1 calc R U . . .
H1C H 0.410201 0.800488 0.517395 0.207 Uiso 1 1 calc R U . . .
C01O C 0.2636(14) 0.7498(12) 0.5763(6) 0.135(8) Uani 1 1 d . U . . .
H01E H 0.217167 0.716837 0.572332 0.202 Uiso 1 1 calc R U . . .
H01F H 0.247336 0.804255 0.580425 0.202 Uiso 1 1 calc R U . . .
H01G H 0.292730 0.731431 0.599903 0.202 Uiso 1 1 calc R U . . .
C3 C 0.399(3) 0.404(3) 0.7665(15) 0.082(14) Uani 0.5 1 d . U P A -1
H3A H 0.368445 0.450411 0.760076 0.122 Uiso 0.5 1 calc R U P A -1
H3B H 0.399090 0.395121 0.795702 0.122 Uiso 0.5 1 calc R U P A -1
H3C H 0.376196 0.357935 0.753027 0.122 Uiso 0.5 1 calc R U P A -1
O5 O 0.7348(10) 0.5623(10) 0.7227(5) 0.064(4) Uani 0.5 1 d . . P B -1
O4 O 0.6689(10) 0.4648(9) 0.7436(7) 0.078(6) Uani 0.5 1 d . . P B -1
C5 C 0.6731(13) 0.5342(15) 0.7325(6) 0.054(5) Uani 0.5 1 d . . P B -1
O7 O 0.4903(15) 0.4256(14) 0.7173(5) 0.101(7) Uani 0.5 1 d . . P A -1
O1 O 0.5433(15) 0.430(2) 0.7759(6) 0.115(9) Uani 0.5 1 d . . P A -1
H1 H 0.583047 0.442143 0.762383 0.172 Uiso 0.5 1 calc R U P A -1
C6 C 0.4854(19) 0.415(2) 0.7516(7) 0.088(9) Uani 0.5 1 d . . P A -1
C3A C 0.611(2) 0.5831(18) 0.7301(11) 0.052(8) Uani 0.5 1 d . U P B -1
H3AA H 0.589901 0.592995 0.757167 0.078 Uiso 0.5 1 calc R U P B -1
H3AB H 0.569738 0.558903 0.713457 0.078 Uiso 0.5 1 calc R U P B -1
H3AC H 0.626858 0.632822 0.717859 0.078 Uiso 0.5 1 calc R U P B -1
O2 O -0.0776(10) 0.5681(10) 0.5413(6) 0.071(5) Uani 0.5 1 d . . P . .
O9 O 0.0220(14) 0.6468(11) 0.5298(7) 0.097(7) Uani 0.5 1 d . . P . .
C7 C -0.0117(18) 0.5973(13) 0.5502(7) 0.070(8) Uani 0.5 1 d . . P . .
C8 C 0.030(2) 0.5719(16) 0.5856(10) 0.095(10) Uani 0.5 1 d . . P . .
H8B H 0.051487 0.519298 0.581089 0.142 Uiso 0.5 1 calc R U P . .
H8C H -0.005596 0.570856 0.608689 0.142 Uiso 0.5 1 calc R U P . .
H8A H 0.073298 0.608414 0.591144 0.142 Uiso 0.5 1 calc R U P . .


_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 Pd01 2.5854(11) 7_556 ?
Pd01 Pd02 2.9634(8) . ?
Pd01 P003 2.286(2) . ?
Pd01 P004 2.3272(19) . ?
Pd01 S006 2.351(2) . ?
Pd02 Pd02 3.0348(12) 7_556 ?
Pd02 P005 2.278(2) . ?
Pd02 S006 2.347(2) 7_556 ?
Pd02 S006 2.338(2) . ?
Pd02 C008 1.965(9) . ?
P003 C00D 1.838(9) . ?
P003 C00E 1.837(8) . ?
P003 C017 1.830(9) . ?
P004 C007 1.866(10) . ?
P004 C00B 1.808(10) . ?
P004 C00C 1.833(9) . ?
P005 C007 1.831(10) . ?
P005 C00Y 1.823(10) . ?
P005 C01A 1.826(10) . ?
C007 H00A 0.9900 . ?
C007 H00B 0.9900 . ?
C008 N00R 1.139(12) . ?
C009 H009 0.9500 . ?
C009 C00A 1.377(14) . ?
C009 C019 1.396(17) . ?
C00A H00C 0.9500 . ?
C00A C00D 1.399(13) . ?
C00B C00F 1.395(12) . ?
C00B C00G 1.408(15) . ?
C00C C00J 1.388(13) . ?
C00C C00Q 1.376(14) . ?
C00D C00H 1.378(13) . ?
C00E H00E 0.9900 . ?
C00E H00D 0.9900 . ?
C00F H00F 0.9500 . ?
C00F C00O 1.363(15) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.392(14) . ?
C00H H00H 0.9500 . ?
C00H C00Z 1.372(14) . ?
C00I H00I 0.9500 . ?
C00I C017 1.385(13) . ?
C00I C018 1.373(13) . ?
C00J H00J 0.9500 . ?
C00J C00V 1.374(15) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.356(15) . ?
C00K C00O 1.360(17) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.374(16) . ?
C00L C00Q 1.393(14) . ?
C00M H00M 0.9500 . ?
C00M C012 1.373(16) . ?
C00M C018 1.387(16) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00V 1.379(18) . ?
C00Q H00Q 0.9500 . ?
N00R C01C 1.471(14) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.380(17) . ?
C00S C00X 1.354(17) . ?
C00T H00T 0.9500 . ?
C00T C013 1.380(16) . ?
O00U C01F 1.156(12) . ?
C00V H00V 0.9500 . ?
O00W H00W 0.8400 . ?
O00W C01F 1.268(12) . ?
C00X H00X 0.9500 . ?
C00X C011 1.411(16) . ?
C00Y C011 1.382(15) . ?
C00Y C013 1.394(14) . ?
C00Z H00Z 0.9500 . ?
C00Z C019 1.376(16) . ?
C010 H010 0.9500 . ?
C010 C012 1.395(13) . ?
C010 C017 1.392(13) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C016 1.376(17) . ?
C014 C01A 1.373(15) . ?
C016 H016 0.9500 . ?
C016 C01D 1.38(2) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A C2 1.353(17) . ?
C01C C01E 1.45(2) . ?
C01C C1 1.53(3) . ?
C01C C01O 1.43(2) . ?
C01D H01D 0.9500 . ?
C01D C01J 1.37(2) . ?
C01E H01A 0.9800 . ?
C01E H01B 0.9800 . ?
C01E H01C 0.9800 . ?
C01F C01K 1.484(19) . ?
C2 H2 0.9500 . ?
C2 C01J 1.389(18) . ?
C01J H01J 0.9500 . ?
C01K H01H 0.9800 . ?
C01K H01I 0.9800 . ?
C01K H01K 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C01O H01E 0.9800 . ?
C01O H01F 0.9800 . ?
C01O H01G 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C6 1.56(6) . ?
O5 C5 1.20(3) . ?
O4 C5 1.24(3) . ?
C5 C3A 1.36(4) . ?
O7 C6 1.16(3) . ?
O1 H1 0.8400 . ?
O1 C6 1.30(3) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
O2 C7 1.27(4) . ?
O9 C7 1.22(3) . ?
C7 C8 1.44(4) . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.9800 . ?

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
Pd01 Pd01 Pd02 87.316(17) 7_556 . ?
P003 Pd01 Pd01 82.51(5) . 7_556 ?
P003 Pd01 Pd02 131.55(6) . . ?
P003 Pd01 P004 104.29(8) . . ?
P003 Pd01 S006 166.07(8) . . ?
P004 Pd01 Pd01 171.96(6) . 7_556 ?
P004 Pd01 Pd02 84.95(6) . . ?
P004 Pd01 S006 89.48(7) . . ?
S006 Pd01 Pd01 83.92(5) . 7_556 ?
S006 Pd01 Pd02 50.62(5) . . ?
Pd01 Pd02 Pd02 79.611(17) . 7_556 ?
P005 Pd02 Pd01 97.81(6) . . ?
P005 Pd02 Pd02 124.11(7) . 7_556 ?
P005 Pd02 S006 171.44(8) . 7_556 ?
P005 Pd02 S006 85.39(8) . . ?
S006 Pd02 Pd01 75.99(6) 7_556 . ?
S006 Pd02 Pd01 50.99(6) . . ?
S006 Pd02 Pd02 49.50(5) 7_556 7_556 ?
S006 Pd02 Pd02 49.76(5) . 7_556 ?
S006 Pd02 S006 86.10(8) . 7_556 ?
C008 Pd02 Pd01 128.9(3) . . ?
C008 Pd02 Pd02 127.6(3) . 7_556 ?
C008 Pd02 P005 97.4(3) . . ?
C008 Pd02 S006 91.1(3) . 7_556 ?
C008 Pd02 S006 177.2(3) . . ?
C00D P003 Pd01 116.2(3) . . ?
C00E P003 Pd01 109.4(3) . . ?
C00E P003 C00D 103.7(3) . . ?
C017 P003 Pd01 118.2(3) . . ?
C017 P003 C00D 102.4(4) . . ?
C017 P003 C00E 105.4(4) . . ?
C007 P004 Pd01 115.9(3) . . ?
C00B P004 Pd01 116.1(3) . . ?
C00B P004 C007 100.0(4) . . ?
C00B P004 C00C 107.7(4) . . ?
C00C P004 Pd01 112.4(3) . . ?
C00C P004 C007 103.2(4) . . ?
C007 P005 Pd02 111.2(3) . . ?
C00Y P005 Pd02 112.7(3) . . ?
C00Y P005 C007 104.6(4) . . ?
C00Y P005 C01A 103.7(5) . . ?
C01A P005 Pd02 116.7(3) . . ?
C01A P005 C007 106.9(5) . . ?
Pd02 S006 Pd01 78.39(7) . . ?
Pd02 S006 Pd01 109.67(8) 7_556 . ?
Pd02 S006 Pd02 80.74(7) . 7_556 ?
P004 C007 H00A 108.3 . . ?
P004 C007 H00B 108.3 . . ?
P005 C007 P004 115.9(5) . . ?
P005 C007 H00A 108.3 . . ?
P005 C007 H00B 108.3 . . ?
H00A C007 H00B 107.4 . . ?
N00R C008 Pd02 175.0(9) . . ?
C00A C009 H009 120.1 . . ?
C00A C009 C019 119.9(9) . . ?
C019 C009 H009 120.1 . . ?
C009 C00A H00C 120.3 . . ?
C009 C00A C00D 119.5(9) . . ?
C00D C00A H00C 120.3 . . ?
C00F C00B P004 124.2(8) . . ?
C00F C00B C00G 117.2(9) . . ?
C00G C00B P004 118.6(6) . . ?
C00J C00C P004 124.0(8) . . ?
C00Q C00C P004 116.4(7) . . ?
C00Q C00C C00J 119.3(9) . . ?
C00A C00D P003 120.0(7) . . ?
C00H C00D P003 119.9(7) . . ?
C00H C00D C00A 120.1(9) . . ?
P003 C00E P003 105.1(6) . 7_556 ?
P003 C00E H00E 110.7 . . ?
P003 C00E H00E 110.7 7_556 . ?
P003 C00E H00D 110.7 7_556 . ?
P003 C00E H00D 110.7 . . ?
H00E C00E H00D 108.8 . . ?
C00B C00F H00F 119.7 . . ?
C00O C00F C00B 120.6(10) . . ?
C00O C00F H00F 119.7 . . ?
C00B C00G H00G 119.6 . . ?
C00N C00G C00B 120.9(9) . . ?
C00N C00G H00G 119.6 . . ?
C00D C00H H00H 119.9 . . ?
C00Z C00H C00D 120.2(10) . . ?
C00Z C00H H00H 119.9 . . ?
C017 C00I H00I 119.5 . . ?
C018 C00I H00I 119.5 . . ?
C018 C00I C017 121.1(9) . . ?
C00C C00J H00J 119.8 . . ?
C00V C00J C00C 120.3(10) . . ?
C00V C00J H00J 119.8 . . ?
C00N C00K H00K 119.5 . . ?
C00N C00K C00O 121.0(10) . . ?
C00O C00K H00K 119.5 . . ?
C00P C00L H00L 120.3 . . ?
C00P C00L C00Q 119.4(11) . . ?
C00Q C00L H00L 120.3 . . ?
C012 C00M H00M 120.2 . . ?
C012 C00M C018 119.7(9) . . ?
C018 C00M H00M 120.2 . . ?
C00G C00N H00N 120.4 . . ?
C00K C00N C00G 119.1(11) . . ?
C00K C00N H00N 120.4 . . ?
C00F C00O H00O 119.5 . . ?
C00K C00O C00F 121.0(9) . . ?
C00K C00O H00O 119.5 . . ?
C00L C00P H00P 119.8 . . ?
C00L C00P C00V 120.4(10) . . ?
C00V C00P H00P 119.8 . . ?
C00C C00Q C00L 120.5(9) . . ?
C00C C00Q H00Q 119.7 . . ?
C00L C00Q H00Q 119.7 . . ?
C008 N00R C01C 177.2(11) . . ?
C00T C00S H00S 119.8 . . ?
C00X C00S H00S 119.8 . . ?
C00X C00S C00T 120.5(11) . . ?
C00S C00T H00T 119.6 . . ?
C013 C00T C00S 120.8(11) . . ?
C013 C00T H00T 119.6 . . ?
C00J C00V C00P 120.1(10) . . ?
C00J C00V H00V 120.0 . . ?
C00P C00V H00V 120.0 . . ?
C01F O00W H00W 109.5 . . ?
C00S C00X H00X 119.9 . . ?
C00S C00X C011 120.1(11) . . ?
C011 C00X H00X 119.9 . . ?
C011 C00Y P005 119.4(8) . . ?
C011 C00Y C013 120.3(10) . . ?
C013 C00Y P005 120.1(8) . . ?
C00H C00Z H00Z 119.8 . . ?
C019 C00Z C00H 120.4(10) . . ?
C019 C00Z H00Z 119.8 . . ?
C012 C010 H010 119.8 . . ?
C017 C010 H010 119.8 . . ?
C017 C010 C012 120.3(9) . . ?
C00X C011 H011 120.4 . . ?
C00Y C011 C00X 119.2(10) . . ?
C00Y C011 H011 120.4 . . ?
C00M C012 C010 120.1(10) . . ?
C00M C012 H012 119.9 . . ?
C010 C012 H012 119.9 . . ?
C00T C013 C00Y 119.1(10) . . ?
C00T C013 H013 120.4 . . ?
C00Y C013 H013 120.4 . . ?
C016 C014 H014 119.6 . . ?
C01A C014 H014 119.6 . . ?
C01A C014 C016 120.8(12) . . ?
C014 C016 H016 120.1 . . ?
C014 C016 C01D 119.7(12) . . ?
C01D C016 H016 120.1 . . ?
C00I C017 P003 121.5(7) . . ?
C00I C017 C010 118.6(9) . . ?
C010 C017 P003 119.6(7) . . ?
C00I C018 C00M 120.2(10) . . ?
C00I C018 H018 119.9 . . ?
C00M C018 H018 119.9 . . ?
C009 C019 H019 120.0 . . ?
C00Z C019 C009 119.9(9) . . ?
C00Z C019 H019 120.0 . . ?
C014 C01A P005 124.3(9) . . ?
C2 C01A P005 116.4(8) . . ?
C2 C01A C014 119.2(10) . . ?
N00R C01C C1 105.7(13) . . ?
C01E C01C N00R 108.7(11) . . ?
C01E C01C C1 105.9(15) . . ?
C01O C01C N00R 107.4(12) . . ?
C01O C01C C01E 116.0(17) . . ?
C01O C01C C1 112.6(16) . . ?
C016 C01D H01D 120.1 . . ?
C01J C01D C016 119.8(13) . . ?
C01J C01D H01D 120.1 . . ?
C01C C01E H01A 109.5 . . ?
C01C C01E H01B 109.5 . . ?
C01C C01E H01C 109.5 . . ?
H01A C01E H01B 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?
O00U C01F O00W 112.9(13) . . ?
O00U C01F C01K 127.9(14) . . ?
O00W C01F C01K 119.0(15) . . ?
C01A C2 H2 119.5 . . ?
C01A C2 C01J 121.1(13) . . ?
C01J C2 H2 119.5 . . ?
C01D C01J C2 119.3(14) . . ?
C01D C01J H01J 120.3 . . ?
C2 C01J H01J 120.3 . . ?
C01F C01K H01H 109.5 . . ?
C01F C01K H01I 109.5 . . ?
C01F C01K H01K 109.5 . . ?
H01H C01K H01I 109.5 . . ?
H01H C01K H01K 109.5 . . ?
H01I C01K H01K 109.5 . . ?
C01C C1 H1A 109.5 . . ?
C01C C1 H1B 109.5 . . ?
C01C C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01C C01O H01E 109.5 . . ?
C01C C01O H01F 109.5 . . ?
C01C C01O H01G 109.5 . . ?
H01E C01O H01F 109.5 . . ?
H01E C01O H01G 109.5 . . ?
H01F C01O H01G 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C3 H3A 109.5 . . ?
C6 C3 H3B 109.5 . . ?
C6 C3 H3C 109.5 . . ?
O5 C5 O4 121(2) . . ?
O5 C5 C3A 115(3) . . ?
O4 C5 C3A 124(3) . . ?
C6 O1 H1 109.5 . . ?
O7 C6 C3 113(3) . . ?
O7 C6 O1 122(3) . . ?
O1 C6 C3 123(3) . . ?
C5 C3A H3AA 109.5 . . ?
C5 C3A H3AB 109.5 . . ?
C5 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O2 C7 C8 121(2) . . ?
O9 C7 O2 124(3) . . ?
O9 C7 C8 115(3) . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8B C8 H8A 109.5 . . ?
H8C C8 H8A 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
Pd01 P003 C00D C00A 162.2(6) . . . . ?
Pd01 P003 C00D C00H -18.5(8) . . . . ?
Pd01 P003 C00E P003 -26.00(6) . . . 7_556 ?
Pd01 P003 C017 C00I 100.4(8) . . . . ?
Pd01 P003 C017 C010 -72.8(8) . . . . ?
Pd01 P004 C007 P005 45.3(6) . . . . ?
Pd01 P004 C00B C00F 171.0(7) . . . . ?
Pd01 P004 C00B C00G -6.0(9) . . . . ?
Pd01 P004 C00C C00J 146.3(7) . . . . ?
Pd01 P004 C00C C00Q -39.6(8) . . . . ?
Pd02 P005 C007 P004 -26.4(6) . . . . ?
Pd02 P005 C00Y C011 -176.8(8) . . . . ?
Pd02 P005 C00Y C013 6.8(10) . . . . ?
Pd02 P005 C01A C014 105.0(9) . . . . ?
Pd02 P005 C01A C2 -70.8(11) . . . . ?
P003 C00D C00H C00Z -179.5(7) . . . . ?
P004 C00B C00F C00O 177.8(8) . . . . ?
P004 C00B C00G C00N -178.9(8) . . . . ?
P004 C00C C00J C00V 172.6(8) . . . . ?
P004 C00C C00Q C00L -174.2(8) . . . . ?
P005 C00Y C011 C00X -176.4(9) . . . . ?
P005 C00Y C013 C00T 176.6(9) . . . . ?
P005 C01A C2 C01J 179.7(14) . . . . ?
C007 P004 C00B C00F 45.5(9) . . . . ?
C007 P004 C00B C00G -131.5(8) . . . . ?
C007 P004 C00C C00J -88.1(9) . . . . ?
C007 P004 C00C C00Q 86.0(8) . . . . ?
C007 P005 C00Y C011 -55.9(10) . . . . ?
C007 P005 C00Y C013 127.7(9) . . . . ?
C007 P005 C01A C014 -20.2(11) . . . . ?
C007 P005 C01A C2 164.0(10) . . . . ?
C009 C00A C00D P003 -179.2(7) . . . . ?
C009 C00A C00D C00H 1.5(13) . . . . ?
C00A C009 C019 C00Z 2.6(16) . . . . ?
C00A C00D C00H C00Z -0.2(14) . . . . ?
C00B P004 C007 P005 171.0(5) . . . . ?
C00B P004 C00C C00J 17.1(10) . . . . ?
C00B P004 C00C C00Q -168.8(7) . . . . ?
C00B C00F C00O C00K 2.1(16) . . . . ?
C00B C00G C00N C00K 0.6(16) . . . . ?
C00C P004 C007 P005 -78.0(6) . . . . ?
C00C P004 C00B C00F -61.9(9) . . . . ?
C00C P004 C00B C00G 121.1(8) . . . . ?
C00C C00J C00V C00P 1.2(17) . . . . ?
C00D P003 C00E P003 98.6(3) . . . 7_556 ?
C00D P003 C017 C00I -28.7(9) . . . . ?
C00D P003 C017 C010 158.0(8) . . . . ?
C00D C00H C00Z C019 0.1(15) . . . . ?
C00E P003 C00D C00A 42.1(8) . . . . ?
C00E P003 C00D C00H -138.6(8) . . . . ?
C00E P003 C017 C00I -136.9(7) . . . . ?
C00E P003 C017 C010 49.8(8) . . . . ?
C00F C00B C00G C00N 3.9(14) . . . . ?
C00G C00B C00F C00O -5.2(15) . . . . ?
C00H C00Z C019 C009 -1.3(16) . . . . ?
C00J C00C C00Q C00L 0.2(14) . . . . ?
C00L C00P C00V C00J 0.2(18) . . . . ?
C00N C00K C00O C00F 2.7(18) . . . . ?
C00O C00K C00N C00G -4.0(18) . . . . ?
C00P C00L C00Q C00C 1.2(15) . . . . ?
C00Q C00C C00J C00V -1.4(15) . . . . ?
C00Q C00L C00P C00V -1.4(17) . . . . ?
C00S C00T C013 C00Y -0.2(18) . . . . ?
C00S C00X C011 C00Y -0.3(19) . . . . ?
C00T C00S C00X C011 0.4(19) . . . . ?
C00X C00S C00T C013 0(2) . . . . ?
C00Y P005 C007 P004 -148.4(5) . . . . ?
C00Y P005 C01A C014 -130.4(10) . . . . ?
C00Y P005 C01A C2 53.8(11) . . . . ?
C011 C00Y C013 C00T 0.3(17) . . . . ?
C012 C00M C018 C00I -1.7(15) . . . . ?
C012 C010 C017 P003 172.0(7) . . . . ?
C012 C010 C017 C00I -1.5(14) . . . . ?
C013 C00Y C011 C00X 0.0(17) . . . . ?
C014 C016 C01D C01J 0(3) . . . . ?
C014 C01A C2 C01J 4(2) . . . . ?
C016 C014 C01A P005 -176.6(10) . . . . ?
C016 C014 C01A C2 -1.0(18) . . . . ?
C016 C01D C01J C2 3(3) . . . . ?
C017 P003 C00D C00A -67.4(8) . . . . ?
C017 P003 C00D C00H 111.9(8) . . . . ?
C017 P003 C00E P003 -154.1(3) . . . 7_556 ?
C017 C00I C018 C00M 0.6(15) . . . . ?
C017 C010 C012 C00M 0.5(15) . . . . ?
C018 C00I C017 P003 -172.3(7) . . . . ?
C018 C00I C017 C010 1.0(14) . . . . ?
C018 C00M C012 C010 1.2(15) . . . . ?
C019 C009 C00A C00D -2.7(14) . . . . ?
C01A P005 C007 P004 102.0(6) . . . . ?
C01A P005 C00Y C011 56.0(10) . . . . ?
C01A P005 C00Y C013 -120.3(9) . . . . ?
C01A C014 C016 C01D -1(2) . . . . ?
C01A C2 C01J C01D -5(3) . . . . ?

_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 1.185
_oxdiff_exptl_absorpt_empirical_full_min 0.878
####################################################################### 
# 
# 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_7_auto
_database_code_depnum_ccdc_archive 'CCDC 2343114'
loop_
_audit_author_name
_audit_author_address
'Hongwen Deng'
;Xiamen University
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C85 H84 N2 P6 Pd4 S2, 2(C2 H3 O2), 2(C2 H4 O2)'
_chemical_formula_sum            'C93 H98 N2 O8 P6 Pd4 S2'
_chemical_formula_weight         2047.27
_chemical_absolute_configuration .
_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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.04730(10)
_cell_length_b                   17.04730(10)
_cell_length_c                   33.2526(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9663.55(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20696
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7950
_cell_measurement_theta_min      2.9030
_shelx_estimated_absorpt_T_max   0.700
_shelx_estimated_absorpt_T_min   0.207
_exptl_absorpt_coefficient_mu    7.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33652
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.681
_diffrn_reflns_theta_min         2.913
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -36.00   0.50    0.49    --  -99.00 125.00-150.00  146
  2  ω   -100.00 -37.00   0.50    0.49    --  -99.00 114.00 -95.00  126
  3  ω    -65.00 -37.00   0.50    0.49    --  -99.00  61.00 -60.00   56
  4  ω     -5.00  25.00   0.50    0.12    --  -48.00  19.00-120.00   60
  5  ω    -65.00 -27.00   0.50    0.49    --  -99.00  61.00  30.00   76
  6  ω   -122.00 -50.00   0.50    0.12    --  -48.00 -13.00 -47.00  144
  7  ω   -171.00 -88.00   0.50    0.49    --  -99.00 -13.00 -47.00  166
  8  ω     38.00  63.00   0.50    0.49    --  104.69 -61.00-120.00   50
  9  ω     52.00  78.00   0.50    0.12    --   48.00-125.00-180.00   52
 10  ω     55.00 102.00   0.50    0.49    --  104.69-134.00  95.00   94
;
_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      0.0696751000
_diffrn_orient_matrix_UB_12      0.0562295000
_diffrn_orient_matrix_UB_13      0.0063384000
_diffrn_orient_matrix_UB_21      0.0553689000
_diffrn_orient_matrix_UB_22      -0.0706695000
_diffrn_orient_matrix_UB_23      0.0050994000
_diffrn_orient_matrix_UB_31      0.0159187000
_diffrn_orient_matrix_UB_32      0.0002162000
_diffrn_orient_matrix_UB_33      -0.0456182000
_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         0.733
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                8992
_reflns_number_total             9529
_reflns_odcompleteness_completeness 99.94
_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.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.498(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9529
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.083
_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)+(0.0589P)²+7.8139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.502(11)
 0.498(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 C7-C01K
 1.52 with sigma of 0.02
 C3-C1A
 1.52 with sigma of 0.01
 C1-C
 1.55 with sigma of 0.02
 C1-C3 \\sim C1A-C3
 with sigma of 0.02
 C1-C \\sim C1A-C
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O01C)
\\sim Ueq, Uanis(O019) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(O017) \\sim Ueq,
Uanis(C01O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C1A) \\sim
Ueq, Uanis(C) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5)
\\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H00I(0.5) H00J(0.5) O017(0.5) O019(0.5) O01C(0.5) H01M(0.5)
 C01J(0.5) C01K(0.5) C01O(0.5) H01N(0.5) H01O(0.5) H01P(0.5) O1(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) H7C(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C3(0.5) O3(0.5)
 O2(0.5) O4(0.5) O5(0.5) H5(0.5) C(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C00C(H00C,H00D), C00I(H00I,H00J)
6.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00B(H00B), C00D(H00E), C00E(H00F), C00F(H00G),
 C00H(H00H), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C015(H015), C016(H016), C018(H018), C01D(H01D), C01F(H01F), C01H(H01H)
6.c Tetrahedral OH refined with riding coordinates:
 O01C(H01M), O5(H5)
6.d Idealised Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C1A(H1AA,H1AB,H1AC)
6.e Idealised Me refined as rotating group:
 C01E(H01A,H01B,H01C), C01L(H01E,H01G,H01I), C01N(H01J,H01K,H01L), C01O(H01N,
 H01O,H01P), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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 0.34903(2) 0.35854(2) 0.46122(2) 0.02764(11) Uani 1 1 d . . . . .
Pd02 Pd 0.50616(3) 0.43292(3) 0.46269(2) 0.03251(12) Uani 1 1 d . . . . .
P003 P 0.31136(9) 0.23088(8) 0.46733(4) 0.0284(3) Uani 1 1 d . . . . .
S004 S 0.38314(9) 0.49064(9) 0.47198(4) 0.0311(3) Uani 1 1 d . . . . .
P005 P 0.35455(10) 0.37976(9) 0.39202(4) 0.0318(3) Uani 1 1 d . . . . .
P006 P 0.50215(10) 0.48782(10) 0.40019(4) 0.0369(3) Uani 1 1 d . . . . .
C007 C 0.3575(4) 0.0924(4) 0.50616(18) 0.0367(13) Uani 1 1 d . . . . .
H007 H 0.304202 0.076875 0.503561 0.044 Uiso 1 1 calc R U . . .
C008 C 0.3818(4) 0.1652(4) 0.49142(16) 0.0332(13) Uani 1 1 d . . . . .
C009 C 0.2615(4) 0.3946(4) 0.36712(19) 0.0376(14) Uani 1 1 d . . . . .
C00A C 0.4108(5) 0.0427(4) 0.5246(2) 0.0459(16) Uani 1 1 d . . . . .
H00A H 0.393766 -0.005629 0.535785 0.055 Uiso 1 1 calc R U . . .
C00B C 0.4601(4) 0.1859(4) 0.49413(19) 0.0392(14) Uani 1 1 d . . . . .
H00B H 0.477134 0.235015 0.483805 0.047 Uiso 1 1 calc R U . . .
C00C C 0.4073(4) 0.4693(4) 0.37581(19) 0.0388(14) Uani 1 1 d . . . . .
H00C H 0.416062 0.465999 0.346422 0.047 Uiso 1 1 calc R U . . .
H00D H 0.372892 0.515087 0.380760 0.047 Uiso 1 1 calc R U . . .
C00D C 0.1926(4) 0.3845(4) 0.3895(2) 0.0402(14) Uani 1 1 d . . . . .
H00E H 0.195986 0.370691 0.417106 0.048 Uiso 1 1 calc R U . . .
C00E C 0.2547(5) 0.4175(4) 0.32686(19) 0.0448(16) Uani 1 1 d . . . . .
H00F H 0.300594 0.426963 0.311373 0.054 Uiso 1 1 calc R U . . .
C00F C 0.2509(5) 0.1118(4) 0.3467(2) 0.0465(17) Uani 1 1 d . . . . .
H00G H 0.239865 0.089594 0.321077 0.056 Uiso 1 1 calc R U . . .
C00G C 0.6105(4) 0.3824(5) 0.4582(2) 0.0479(17) Uani 1 1 d . . . . .
C00H C 0.3373(4) 0.1275(4) 0.40297(18) 0.0346(13) Uani 1 1 d . . . . .
H00H H 0.385755 0.115523 0.415687 0.042 Uiso 1 1 calc R U . . .
C00I C 0.2247(4) 0.2247(4) 0.500000 0.0366(18) Uani 1 2 d S T P . .
H00I H 0.225762 0.175945 0.516130 0.044 Uiso 0.5 1 calc R U P . .
H00J H 0.175944 0.225760 0.483871 0.044 Uiso 0.5 1 calc R U P . .
C00J C 0.4065(4) 0.3021(4) 0.36571(19) 0.0364(13) Uani 1 1 d . . . . .
C00K C 0.2136(4) 0.1937(4) 0.40217(19) 0.0387(14) Uani 1 1 d . . . . .
H00K H 0.176021 0.226710 0.414786 0.046 Uiso 1 1 calc R U . . .
C00L C 0.1140(5) 0.4133(5) 0.3313(2) 0.0523(18) Uani 1 1 d . . . . .
H00L H 0.064290 0.417370 0.318610 0.063 Uiso 1 1 calc R U . . .
C00M C 0.1977(5) 0.1618(5) 0.3648(2) 0.0486(17) Uani 1 1 d . . . . .
H00M H 0.149970 0.174329 0.351560 0.058 Uiso 1 1 calc R U . . .
C00N C 0.5112(4) 0.5943(4) 0.4015(2) 0.0424(15) Uani 1 1 d . . . . .
C00O C 0.4724(4) 0.2711(4) 0.3844(2) 0.0423(15) Uani 1 1 d . . . . .
H00O H 0.485074 0.287179 0.410939 0.051 Uiso 1 1 calc R U . . .
C00P C 0.3196(4) 0.0946(4) 0.36595(19) 0.0404(15) Uani 1 1 d . . . . .
H00P H 0.355872 0.059613 0.353771 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.1193(5) 0.3945(5) 0.3717(2) 0.0502(18) Uani 1 1 d . . . . .
H00Q H 0.073003 0.388485 0.387323 0.060 Uiso 1 1 calc R U . . .
C00R C 0.4899(5) 0.0640(4) 0.5265(2) 0.0500(18) Uani 1 1 d . . . . .
H00R H 0.527122 0.029071 0.538009 0.060 Uiso 1 1 calc R U . . .
C00S C 0.2847(4) 0.1776(4) 0.42147(18) 0.0337(13) Uani 1 1 d . . . . .
N00T N 0.6688(4) 0.3527(5) 0.45770(19) 0.0549(16) Uani 1 1 d . . . . .
C00U C 0.5140(4) 0.1355(5) 0.5118(2) 0.0483(17) Uani 1 1 d . . . . .
H00U H 0.567554 0.150406 0.513780 0.058 Uiso 1 1 calc R U . . .
C00V C 0.4362(6) 0.2222(5) 0.3078(2) 0.053(2) Uani 1 1 d . . . . .
H00V H 0.423613 0.204610 0.281430 0.064 Uiso 1 1 calc R U . . .
C00W C 0.3877(5) 0.2760(4) 0.32670(18) 0.0406(15) Uani 1 1 d . . . . .
H00W H 0.342136 0.295198 0.313472 0.049 Uiso 1 1 calc R U . . .
C00X C 0.5171(6) 0.7183(5) 0.3668(3) 0.061(2) Uani 1 1 d . . . . .
H00X H 0.513940 0.747736 0.342562 0.074 Uiso 1 1 calc R U . . .
C00Y C 0.1822(5) 0.4261(5) 0.3097(2) 0.0517(19) Uani 1 1 d . . . . .
H00Y H 0.178629 0.441350 0.282324 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.5199(5) 0.2174(5) 0.3652(3) 0.0553(19) Uani 1 1 d . . . . .
H00Z H 0.564610 0.196873 0.378573 0.066 Uiso 1 1 calc R U . . .
C010 C 0.5028(5) 0.1936(5) 0.3266(3) 0.0551(19) Uani 1 1 d . . . . .
H010 H 0.536356 0.157849 0.313030 0.066 Uiso 1 1 calc R U . . .
C011 C 0.5058(6) 0.6370(5) 0.3661(2) 0.0561(19) Uani 1 1 d . . . . .
H011 H 0.494440 0.611171 0.341490 0.067 Uiso 1 1 calc R U . . .
C012 C 0.5365(6) 0.7126(5) 0.4378(3) 0.064(2) Uani 1 1 d . . . . .
H012 H 0.545867 0.738596 0.462572 0.076 Uiso 1 1 calc R U . . .
C013 C 0.5329(5) 0.7555(5) 0.4028(3) 0.061(2) Uani 1 1 d . . . . .
H013 H 0.541165 0.810642 0.403414 0.074 Uiso 1 1 calc R U . . .
C014 C 0.5783(5) 0.4581(5) 0.3650(2) 0.0468(16) Uani 1 1 d . . . . .
C015 C 0.5649(6) 0.4092(5) 0.3328(2) 0.056(2) Uani 1 1 d . . . . .
H015 H 0.513127 0.391486 0.327309 0.067 Uiso 1 1 calc R U . . .
C016 C 0.6268(7) 0.3853(6) 0.3080(3) 0.073(3) Uani 1 1 d . . . . .
H016 H 0.617440 0.350557 0.286151 0.087 Uiso 1 1 calc R U . . .
O017 O 0.6924(6) -0.2072(6) 0.4973(3) 0.046(2) Uani 0.5 1 d . U P A -1
C018 C 0.5269(5) 0.6334(5) 0.4373(2) 0.0529(18) Uani 1 1 d . . . . .
H018 H 0.530908 0.604505 0.461655 0.063 Uiso 1 1 calc R U . . .
O019 O 0.5950(7) -0.1463(7) 0.5254(4) 0.063(3) Uani 0.5 1 d . U P A -1
C01A C 0.7447(5) 0.3107(7) 0.4585(3) 0.075(3) Uani 1 1 d . . . . .
O01C O 0.5715(8) -0.0766(8) 0.4582(4) 0.074(4) Uani 0.5 1 d . U P B -2
H01M H 0.585556 -0.089905 0.481408 0.110 Uiso 0.5 1 calc R U P B -2
C01D C 0.7008(7) 0.4124(8) 0.3154(3) 0.090(4) Uani 1 1 d . . . . .
H01D H 0.742785 0.397753 0.298220 0.107 Uiso 1 1 calc R U . . .
C01E C 0.7510(7) 0.2709(10) 0.4973(4) 0.109(5) Uani 1 1 d . . . . .
H01A H 0.707006 0.234304 0.500363 0.164 Uiso 1 1 calc R U . . .
H01B H 0.749534 0.309710 0.518974 0.164 Uiso 1 1 calc R U . . .
H01C H 0.800507 0.241810 0.498442 0.164 Uiso 1 1 calc R U . . .
C01F C 0.6526(6) 0.4839(7) 0.3725(3) 0.072(3) Uani 1 1 d . . . . .
H01F H 0.662222 0.517840 0.394589 0.086 Uiso 1 1 calc R U . . .
C01H C 0.7145(7) 0.4606(10) 0.3476(4) 0.107(5) Uani 1 1 d . . . . .
H01H H 0.766292 0.478311 0.353105 0.128 Uiso 1 1 calc R U . . .
C01J C 0.6496(10) -0.1937(8) 0.5262(5) 0.051(4) Uani 0.5 1 d . U P A -1
C01K C 0.5998(9) -0.0133(11) 0.4500(5) 0.060(4) Uani 0.5 1 d D U P B -2
C01L C 0.8076(7) 0.3741(12) 0.4579(6) 0.154(8) Uani 1 1 d . . . . .
H01E H 0.859543 0.349564 0.459507 0.231 Uiso 1 1 calc R U . . .
H01G H 0.800290 0.409275 0.480869 0.231 Uiso 1 1 calc R U . . .
H01I H 0.803574 0.404112 0.432845 0.231 Uiso 1 1 calc R U . . .
C01N C 0.7498(10) 0.2646(14) 0.4224(4) 0.156(9) Uani 1 1 d . . . . .
H01J H 0.720744 0.215490 0.426107 0.234 Uiso 1 1 calc R U . . .
H01K H 0.804929 0.252753 0.416692 0.234 Uiso 1 1 calc R U . . .
H01L H 0.727195 0.294021 0.399946 0.234 Uiso 1 1 calc R U . . .
C01O C 0.6686(11) -0.2341(10) 0.5668(5) 0.060(4) Uani 0.5 1 d . U P A -1
H01N H 0.676731 -0.290319 0.562411 0.090 Uiso 0.5 1 calc R U P A -1
H01O H 0.624671 -0.226434 0.585459 0.090 Uiso 0.5 1 calc R U P A -1
H01P H 0.716208 -0.210986 0.578300 0.090 Uiso 0.5 1 calc R U P A -1
O1 O 0.6476(8) 0.0203(10) 0.4705(5) 0.091(5) Uani 0.5 1 d . U P B -2
C7 C 0.5749(11) 0.0321(14) 0.4145(7) 0.083(6) Uani 0.5 1 d D U P B -2
H7A H 0.555880 -0.003800 0.393668 0.125 Uiso 0.5 1 calc R U P B -2
H7B H 0.619474 0.062175 0.404121 0.125 Uiso 0.5 1 calc R U P B -2
H7C H 0.532671 0.068165 0.422188 0.125 Uiso 0.5 1 calc R U P B -2
C1 C 0.3984(12) 0.4083(10) 0.2312(5) 0.052(5) Uani 0.5 1 d D U P C -1
H1A H 0.403784 0.367755 0.251881 0.078 Uiso 0.5 1 calc R U P C -1
H1B H 0.436499 0.398684 0.209650 0.078 Uiso 0.5 1 calc R U P C -1
H1C H 0.345197 0.406788 0.220043 0.078 Uiso 0.5 1 calc R U P C -1
C3 C 0.5332(10) 0.6685(11) 0.2660(4) 0.051(4) Uani 0.5 1 d D U P D -2
O3 O 0.4663(8) 0.6645(8) 0.2573(5) 0.075(4) Uani 0.5 1 d . U P D -2
O2 O 0.5629(8) 0.7322(9) 0.2762(3) 0.070(3) Uani 0.5 1 d . U P D -2
O4 O 0.4258(12) 0.4896(12) 0.2829(5) 0.110(6) Uani 0.5 1 d . U P C -1
O5 O 0.4281(14) 0.5420(12) 0.2239(5) 0.117(6) Uani 0.5 1 d . U P C -1
H5 H 0.452914 0.578287 0.235359 0.176 Uiso 0.5 1 calc R U P C -1
C C 0.4133(16) 0.4874(13) 0.2494(7) 0.090(6) Uani 0.5 1 d D U P C -1
C1A C 0.589(3) 0.599(3) 0.2642(17) 0.18(3) Uani 0.5 1 d D U P D -2
H1AA H 0.591924 0.579817 0.236384 0.269 Uiso 0.5 1 calc R U P D -2
H1AB H 0.568587 0.556719 0.281471 0.269 Uiso 0.5 1 calc R U P D -2
H1AC H 0.640719 0.614703 0.273405 0.269 Uiso 0.5 1 calc R U P D -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 Pd01 2.5895(7) 7_556 ?
Pd01 Pd02 2.9640(6) . ?
Pd01 P003 2.2781(15) . ?
Pd01 S004 2.3532(15) . ?
Pd01 P005 2.3311(14) . ?
Pd02 Pd02 3.0455(8) 7_556 ?
Pd02 S004 2.3475(14) 7_556 ?
Pd02 S004 2.3372(15) . ?
Pd02 P006 2.2802(15) . ?
Pd02 C00G 1.982(8) . ?
P003 C008 1.827(6) . ?
P003 C00I 1.836(6) . ?
P003 C00S 1.832(6) . ?
P005 C009 1.808(7) . ?
P005 C00C 1.852(7) . ?
P005 C00J 1.818(7) . ?
P006 C00C 1.836(7) . ?
P006 C00N 1.823(7) . ?
P006 C014 1.820(8) . ?
C007 H007 0.9500 . ?
C007 C008 1.397(9) . ?
C007 C00A 1.385(10) . ?
C008 C00B 1.385(9) . ?
C009 C00D 1.400(10) . ?
C009 C00E 1.399(9) . ?
C00A H00A 0.9500 . ?
C00A C00R 1.398(12) . ?
C00B H00B 0.9500 . ?
C00B C00U 1.389(10) . ?
C00C H00C 0.9900 . ?
C00C H00D 0.9900 . ?
C00D H00E 0.9500 . ?
C00D C00Q 1.393(10) . ?
C00E H00F 0.9500 . ?
C00E C00Y 1.369(11) . ?
C00F H00G 0.9500 . ?
C00F C00M 1.385(11) . ?
C00F C00P 1.367(11) . ?
C00G N00T 1.115(10) . ?
C00H H00H 0.9500 . ?
C00H C00P 1.385(9) . ?
C00H C00S 1.383(9) . ?
C00I H00I 0.9900 . ?
C00I H00J 0.9900 . ?
C00J C00O 1.388(10) . ?
C00J C00W 1.408(9) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.382(10) . ?
C00K C00S 1.399(9) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.384(11) . ?
C00L C00Y 1.384(13) . ?
C00M H00M 0.9500 . ?
C00N C011 1.386(10) . ?
C00N C018 1.391(11) . ?
C00O H00O 0.9500 . ?
C00O C00Z 1.378(11) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00U 1.376(12) . ?
N00T C01A 1.479(10) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C00W 1.388(11) . ?
C00V C010 1.385(13) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C011 1.399(11) . ?
C00X C013 1.383(13) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.376(12) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C013 1.375(13) . ?
C012 C018 1.361(12) . ?
C013 H013 0.9500 . ?
C014 C015 1.377(11) . ?
C014 C01F 1.363(12) . ?
C015 H015 0.9500 . ?
C015 C016 1.400(12) . ?
C016 H016 0.9500 . ?
C016 C01D 1.365(17) . ?
O017 C01J 1.23(2) . ?
C018 H018 0.9500 . ?
O019 C01J 1.23(2) . ?
C01A C01E 1.460(15) . ?
C01A C01L 1.52(2) . ?
C01A C01N 1.438(18) . ?
O01C H01M 0.8400 . ?
O01C C01K 1.21(2) . ?
C01D H01D 0.9500 . ?
C01D C01H 1.371(18) . ?
C01E H01A 0.9800 . ?
C01E H01B 0.9800 . ?
C01E H01C 0.9800 . ?
C01F H01F 0.9500 . ?
C01F C01H 1.398(14) . ?
C01H H01H 0.9500 . ?
C01J C01O 1.55(2) . ?
C01K O1 1.21(2) . ?
C01K C7 1.47(2) . ?
C01L H01E 0.9800 . ?
C01L H01G 0.9800 . ?
C01L H01I 0.9800 . ?
C01N H01J 0.9800 . ?
C01N H01K 0.9800 . ?
C01N H01L 0.9800 . ?
C01O H01N 0.9800 . ?
C01O H01O 0.9800 . ?
C01O H01P 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C 1.50(2) . ?
C3 O3 1.18(2) . ?
C3 O2 1.24(2) . ?
C3 C1A 1.519(14) . ?
O4 C 1.13(3) . ?
O5 H5 0.8400 . ?
O5 C 1.28(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

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
Pd01 Pd01 Pd02 87.349(12) 7_556 . ?
P003 Pd01 Pd01 82.47(4) . 7_556 ?
P003 Pd01 Pd02 131.45(4) . . ?
P003 Pd01 S004 165.99(5) . . ?
P003 Pd01 P005 104.35(5) . . ?
S004 Pd01 Pd01 83.86(3) . 7_556 ?
S004 Pd01 Pd02 50.57(4) . . ?
P005 Pd01 Pd01 172.04(4) . 7_556 ?
P005 Pd01 Pd02 85.04(4) . . ?
P005 Pd01 S004 89.52(5) . . ?
Pd01 Pd02 Pd02 79.532(12) . 7_556 ?
S004 Pd02 Pd01 51.05(4) . . ?
S004 Pd02 Pd01 76.04(4) 7_556 . ?
S004 Pd02 Pd02 49.59(4) . 7_556 ?
S004 Pd02 Pd02 49.30(4) 7_556 7_556 ?
S004 Pd02 S004 85.91(6) . 7_556 ?
P006 Pd02 Pd01 97.67(4) . . ?
P006 Pd02 Pd02 124.19(5) . 7_556 ?
P006 Pd02 S004 85.45(6) . . ?
P006 Pd02 S004 171.31(6) . 7_556 ?
C00G Pd02 Pd01 128.6(2) . . ?
C00G Pd02 Pd02 127.4(2) . 7_556 ?
C00G Pd02 S004 176.7(2) . . ?
C00G Pd02 S004 90.8(2) . 7_556 ?
C00G Pd02 P006 97.8(2) . . ?
C008 P003 Pd01 116.1(2) . . ?
C008 P003 C00I 103.5(2) . . ?
C008 P003 C00S 102.9(3) . . ?
C00I P003 Pd01 109.5(2) . . ?
C00S P003 Pd01 118.0(2) . . ?
C00S P003 C00I 105.3(3) . . ?
Pd02 S004 Pd01 78.38(5) . . ?
Pd02 S004 Pd01 109.75(6) 7_556 . ?
Pd02 S004 Pd02 81.10(5) . 7_556 ?
C009 P005 Pd01 116.0(2) . . ?
C009 P005 C00C 100.2(3) . . ?
C009 P005 C00J 108.0(3) . . ?
C00C P005 Pd01 115.8(2) . . ?
C00J P005 Pd01 112.4(2) . . ?
C00J P005 C00C 102.9(3) . . ?
C00C P006 Pd02 111.0(2) . . ?
C00N P006 Pd02 112.6(2) . . ?
C00N P006 C00C 104.8(3) . . ?
C014 P006 Pd02 116.7(3) . . ?
C014 P006 C00C 107.3(3) . . ?
C014 P006 C00N 103.4(3) . . ?
C008 C007 H007 119.9 . . ?
C00A C007 H007 119.9 . . ?
C00A C007 C008 120.3(7) . . ?
C007 C008 P003 120.3(5) . . ?
C00B C008 P003 120.4(5) . . ?
C00B C008 C007 119.3(6) . . ?
C00D C009 P005 118.4(5) . . ?
C00E C009 P005 123.3(6) . . ?
C00E C009 C00D 118.3(7) . . ?
C007 C00A H00A 120.2 . . ?
C007 C00A C00R 119.7(7) . . ?
C00R C00A H00A 120.2 . . ?
C008 C00B H00B 119.8 . . ?
C008 C00B C00U 120.5(7) . . ?
C00U C00B H00B 119.8 . . ?
P005 C00C H00C 108.3 . . ?
P005 C00C H00D 108.3 . . ?
P006 C00C P005 116.1(4) . . ?
P006 C00C H00C 108.3 . . ?
P006 C00C H00D 108.3 . . ?
H00C C00C H00D 107.4 . . ?
C009 C00D H00E 119.6 . . ?
C00Q C00D C009 120.8(6) . . ?
C00Q C00D H00E 119.6 . . ?
C009 C00E H00F 119.9 . . ?
C00Y C00E C009 120.1(8) . . ?
C00Y C00E H00F 119.9 . . ?
C00M C00F H00G 120.4 . . ?
C00P C00F H00G 120.4 . . ?
C00P C00F C00M 119.2(6) . . ?
N00T C00G Pd02 176.3(7) . . ?
C00P C00H H00H 119.9 . . ?
C00S C00H H00H 119.9 . . ?
C00S C00H C00P 120.2(6) . . ?
P003 C00I P003 105.0(5) . 7_556 ?
P003 C00I H00I 110.8 . . ?
P003 C00I H00I 110.8 7_556 . ?
P003 C00I H00J 110.8 . . ?
P003 C00I H00J 110.8 7_556 . ?
H00I C00I H00J 108.8 . . ?
C00O C00J P005 117.2(5) . . ?
C00O C00J C00W 118.5(6) . . ?
C00W C00J P005 124.1(5) . . ?
C00M C00K H00K 119.8 . . ?
C00M C00K C00S 120.3(7) . . ?
C00S C00K H00K 119.8 . . ?
C00Q C00L H00L 120.5 . . ?
C00Q C00L C00Y 119.0(7) . . ?
C00Y C00L H00L 120.5 . . ?
C00F C00M H00M 119.8 . . ?
C00K C00M C00F 120.4(7) . . ?
C00K C00M H00M 119.8 . . ?
C011 C00N P006 119.8(6) . . ?
C011 C00N C018 119.2(7) . . ?
C018 C00N P006 120.9(6) . . ?
C00J C00O H00O 119.3 . . ?
C00Z C00O C00J 121.4(7) . . ?
C00Z C00O H00O 119.3 . . ?
C00F C00P C00H 121.1(7) . . ?
C00F C00P H00P 119.4 . . ?
C00H C00P H00P 119.4 . . ?
C00D C00Q H00Q 120.1 . . ?
C00L C00Q C00D 119.9(8) . . ?
C00L C00Q H00Q 120.1 . . ?
C00A C00R H00R 120.0 . . ?
C00U C00R C00A 120.1(7) . . ?
C00U C00R H00R 120.0 . . ?
C00H C00S P003 121.0(5) . . ?
C00H C00S C00K 118.6(6) . . ?
C00K C00S P003 120.0(5) . . ?
C00G N00T C01A 177.2(8) . . ?
C00B C00U H00U 119.9 . . ?
C00R C00U C00B 120.1(7) . . ?
C00R C00U H00U 119.9 . . ?
C00W C00V H00V 119.5 . . ?
C010 C00V H00V 119.5 . . ?
C010 C00V C00W 121.1(7) . . ?
C00J C00W H00W 120.3 . . ?
C00V C00W C00J 119.4(7) . . ?
C00V C00W H00W 120.3 . . ?
C011 C00X H00X 120.2 . . ?
C013 C00X H00X 120.2 . . ?
C013 C00X C011 119.7(8) . . ?
C00E C00Y C00L 121.7(7) . . ?
C00E C00Y H00Y 119.1 . . ?
C00L C00Y H00Y 119.1 . . ?
C00O C00Z H00Z 119.9 . . ?
C010 C00Z C00O 120.2(8) . . ?
C010 C00Z H00Z 119.9 . . ?
C00V C010 H010 120.3 . . ?
C00Z C010 C00V 119.4(7) . . ?
C00Z C010 H010 120.3 . . ?
C00N C011 C00X 119.9(8) . . ?
C00N C011 H011 120.1 . . ?
C00X C011 H011 120.1 . . ?
C013 C012 H012 119.5 . . ?
C018 C012 H012 119.5 . . ?
C018 C012 C013 120.9(8) . . ?
C00X C013 H013 120.1 . . ?
C012 C013 C00X 119.8(8) . . ?
C012 C013 H013 120.1 . . ?
C015 C014 P006 123.4(6) . . ?
C01F C014 P006 117.1(6) . . ?
C01F C014 C015 119.5(8) . . ?
C014 C015 H015 119.7 . . ?
C014 C015 C016 120.6(9) . . ?
C016 C015 H015 119.7 . . ?
C015 C016 H016 120.3 . . ?
C01D C016 C015 119.4(9) . . ?
C01D C016 H016 120.3 . . ?
C00N C018 H018 119.7 . . ?
C012 C018 C00N 120.5(8) . . ?
C012 C018 H018 119.7 . . ?
N00T C01A C01L 105.8(10) . . ?
C01E C01A N00T 107.8(8) . . ?
C01E C01A C01L 107.0(12) . . ?
C01N C01A N00T 107.6(9) . . ?
C01N C01A C01E 118.5(14) . . ?
C01N C01A C01L 109.5(14) . . ?
C01K O01C H01M 109.5 . . ?
C016 C01D H01D 119.9 . . ?
C016 C01D C01H 120.2(9) . . ?
C01H C01D H01D 119.9 . . ?
C01A C01E H01A 109.5 . . ?
C01A C01E H01B 109.5 . . ?
C01A C01E H01C 109.5 . . ?
H01A C01E H01B 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?
C014 C01F H01F 119.9 . . ?
C014 C01F C01H 120.1(10) . . ?
C01H C01F H01F 119.9 . . ?
C01D C01H C01F 120.2(12) . . ?
C01D C01H H01H 119.9 . . ?
C01F C01H H01H 119.9 . . ?
O017 C01J O019 123.7(16) . . ?
O017 C01J C01O 118.4(15) . . ?
O019 C01J C01O 117.8(16) . . ?
O01C C01K C7 122.2(16) . . ?
O1 C01K O01C 124.3(19) . . ?
O1 C01K C7 113(2) . . ?
C01A C01L H01E 109.5 . . ?
C01A C01L H01G 109.5 . . ?
C01A C01L H01I 109.5 . . ?
H01E C01L H01G 109.5 . . ?
H01E C01L H01I 109.5 . . ?
H01G C01L H01I 109.5 . . ?
C01A C01N H01J 109.5 . . ?
C01A C01N H01K 109.5 . . ?
C01A C01N H01L 109.5 . . ?
H01J C01N H01K 109.5 . . ?
H01J C01N H01L 109.5 . . ?
H01K C01N H01L 109.5 . . ?
C01J C01O H01N 109.5 . . ?
C01J C01O H01O 109.5 . . ?
C01J C01O H01P 109.5 . . ?
H01N C01O H01O 109.5 . . ?
H01N C01O H01P 109.5 . . ?
H01O C01O H01P 109.5 . . ?
C01K C7 H7A 109.5 . . ?
C01K C7 H7B 109.5 . . ?
C01K C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C C1 H1A 109.5 . . ?
C C1 H1B 109.5 . . ?
C C1 H1C 109.5 . . ?
O3 C3 O2 120.8(17) . . ?
O3 C3 C1A 123(3) . . ?
O2 C3 C1A 116(3) . . ?
C O5 H5 109.5 . . ?
O4 C C1 117(2) . . ?
O4 C O5 126(2) . . ?
O5 C C1 114.7(19) . . ?
C3 C1A H1AA 109.5 . . ?
C3 C1A H1AB 109.5 . . ?
C3 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 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
Pd01 P003 C008 C007 163.0(4) . . . . ?
Pd01 P003 C008 C00B -19.0(6) . . . . ?
Pd01 P003 C00I P003 -26.10(5) . . . 7_556 ?
Pd01 P003 C00S C00H 99.6(5) . . . . ?
Pd01 P003 C00S C00K -73.4(6) . . . . ?
Pd01 P005 C009 C00D -6.5(6) . . . . ?
Pd01 P005 C009 C00E 172.0(5) . . . . ?
Pd01 P005 C00C P006 45.6(4) . . . . ?
Pd01 P005 C00J C00O -38.7(6) . . . . ?
Pd01 P005 C00J C00W 146.4(5) . . . . ?
Pd02 P006 C00C P005 -27.0(4) . . . . ?
Pd02 P006 C00N C011 -176.7(6) . . . . ?
Pd02 P006 C00N C018 6.1(7) . . . . ?
Pd02 P006 C014 C015 107.0(7) . . . . ?
Pd02 P006 C014 C01F -70.4(8) . . . . ?
P003 C008 C00B C00U -178.9(5) . . . . ?
P005 C009 C00D C00Q -179.4(6) . . . . ?
P005 C009 C00E C00Y 178.7(6) . . . . ?
P005 C00J C00O C00Z -173.7(6) . . . . ?
P005 C00J C00W C00V 173.2(5) . . . . ?
P006 C00N C011 C00X -176.5(7) . . . . ?
P006 C00N C018 C012 177.5(7) . . . . ?
P006 C014 C015 C016 -176.8(7) . . . . ?
P006 C014 C01F C01H 177.3(10) . . . . ?
C007 C008 C00B C00U -0.9(9) . . . . ?
C007 C00A C00R C00U 2.9(11) . . . . ?
C008 P003 C00I P003 98.3(2) . . . 7_556 ?
C008 P003 C00S C00H -29.7(6) . . . . ?
C008 P003 C00S C00K 157.3(5) . . . . ?
C008 C007 C00A C00R -3.2(10) . . . . ?
C008 C00B C00U C00R 0.6(10) . . . . ?
C009 P005 C00C P006 171.2(4) . . . . ?
C009 P005 C00J C00O -168.0(5) . . . . ?
C009 P005 C00J C00W 17.1(7) . . . . ?
C009 C00D C00Q C00L 1.2(11) . . . . ?
C009 C00E C00Y C00L 0.4(12) . . . . ?
C00A C007 C008 P003 -179.8(5) . . . . ?
C00A C007 C008 C00B 2.2(9) . . . . ?
C00A C00R C00U C00B -1.5(11) . . . . ?
C00C P005 C009 C00D -131.9(5) . . . . ?
C00C P005 C009 C00E 46.5(6) . . . . ?
C00C P005 C00J C00O 86.6(6) . . . . ?
C00C P005 C00J C00W -88.3(6) . . . . ?
C00C P006 C00N C011 -55.8(7) . . . . ?
C00C P006 C00N C018 126.9(7) . . . . ?
C00C P006 C014 C015 -18.2(8) . . . . ?
C00C P006 C014 C01F 164.3(7) . . . . ?
C00D C009 C00E C00Y -2.8(10) . . . . ?
C00E C009 C00D C00Q 2.0(10) . . . . ?
C00I P003 C008 C007 43.0(5) . . . . ?
C00I P003 C008 C00B -139.0(5) . . . . ?
C00I P003 C00S C00H -137.9(5) . . . . ?
C00I P003 C00S C00K 49.2(6) . . . . ?
C00J P005 C009 C00D 120.7(5) . . . . ?
C00J P005 C009 C00E -60.8(7) . . . . ?
C00J P005 C00C P006 -77.4(4) . . . . ?
C00J C00O C00Z C010 0.3(11) . . . . ?
C00M C00F C00P C00H -1.1(11) . . . . ?
C00M C00K C00S P003 171.2(5) . . . . ?
C00M C00K C00S C00H -1.9(10) . . . . ?
C00N P006 C00C P005 -148.8(4) . . . . ?
C00N P006 C014 C015 -128.7(7) . . . . ?
C00N P006 C014 C01F 53.8(8) . . . . ?
C00O C00J C00W C00V -1.7(10) . . . . ?
C00O C00Z C010 C00V -1.9(12) . . . . ?
C00P C00F C00M C00K -0.4(11) . . . . ?
C00P C00H C00S P003 -172.6(5) . . . . ?
C00P C00H C00S C00K 0.4(9) . . . . ?
C00Q C00L C00Y C00E 2.8(12) . . . . ?
C00S P003 C008 C007 -66.6(5) . . . . ?
C00S P003 C008 C00B 111.4(5) . . . . ?
C00S P003 C00I P003 -153.9(2) . . . 7_556 ?
C00S C00H C00P C00F 1.1(10) . . . . ?
C00S C00K C00M C00F 1.9(11) . . . . ?
C00W C00J C00O C00Z 1.5(10) . . . . ?
C00W C00V C010 C00Z 1.7(12) . . . . ?
C00Y C00L C00Q C00D -3.6(12) . . . . ?
C010 C00V C00W C00J 0.1(11) . . . . ?
C011 C00N C018 C012 0.2(13) . . . . ?
C011 C00X C013 C012 -0.7(15) . . . . ?
C013 C00X C011 C00N -0.6(15) . . . . ?
C013 C012 C018 C00N -1.6(14) . . . . ?
C014 P006 C00C P005 101.7(4) . . . . ?
C014 P006 C00N C011 56.4(7) . . . . ?
C014 P006 C00N C018 -120.8(7) . . . . ?
C014 C015 C016 C01D -1.5(15) . . . . ?
C014 C01F C01H C01D 1(2) . . . . ?
C015 C014 C01F C01H -0.3(16) . . . . ?
C015 C016 C01D C01H 2.0(19) . . . . ?
C016 C01D C01H C01F -2(2) . . . . ?
C018 C00N C011 C00X 0.8(13) . . . . ?
C018 C012 C013 C00X 1.8(15) . . . . ?
C01F C014 C015 C016 0.7(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 2.016
_oxdiff_exptl_absorpt_empirical_full_min 0.503
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.502(11)
2 0.498(11)

####################################################################### 
# 
# 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_racemate
_database_code_depnum_ccdc_archive 'CCDC 2343119'
loop_
_audit_author_name
_audit_author_address
'Hongwen Deng'
;Xiamen University
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C85 H84 N2 P6 Pd4 S2, 2(C2 H3 O2), 2(C2 H4 O2)'
_chemical_formula_sum            'C93 H98 N2 O8 P6 Pd4 S2'
_chemical_formula_weight         2047.27
_chemical_absolute_configuration .
_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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.10100(10)
_cell_length_b                   17.10100(10)
_cell_length_c                   33.2613(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9727.07(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22185
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.7130
_cell_measurement_theta_min      2.5940
_shelx_estimated_absorpt_T_max   0.516
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    7.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orangish
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34464
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.135
_diffrn_reflns_theta_min         2.906
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    101.00 166.00   0.50    0.12    --  105.19  24.00  24.00  130
  2  ω     38.00 121.00   0.50    0.05    --   47.62  24.00  24.00  166
  3  ω     34.00  73.00   0.50    0.12    --  105.19 -61.00 -60.00   78
  4  ω    -23.00   3.00   0.50    0.05    --   47.62 -19.00  90.00   52
  5  ω     42.00  68.00   0.50    0.12    --  105.19 -61.00  90.00   52
  6  ω     65.00 103.00   0.50    0.12    --  105.19 -95.00 120.00   76
  7  ω     64.00  94.00   0.50    0.05    --   47.62-125.00  30.00   60
  8  ω     45.00 111.00   0.50    0.12    --  105.19-124.00   8.00  132
  9  ω     33.00  73.00   0.50    0.12    --  105.19-125.00-150.00   80
 10  ω   -170.00-129.00   0.50    0.12    --  -99.00 -61.00-150.00   82
 11  ω   -121.00 -90.00   0.50    0.12    --  -99.00 -61.00-150.00   62
 12  ω    -69.00 -38.00   0.50    0.12    --  -99.00  61.00-150.00   62
;
_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      -0.0656115000
_diffrn_orient_matrix_UB_12      -0.0598359000
_diffrn_orient_matrix_UB_13      -0.0079920000
_diffrn_orient_matrix_UB_21      0.0553099000
_diffrn_orient_matrix_UB_22      -0.0668391000
_diffrn_orient_matrix_UB_23      0.0124036000
_diffrn_orient_matrix_UB_31      -0.0275569000
_diffrn_orient_matrix_UB_32      0.0080092000
_diffrn_orient_matrix_UB_33      0.0438907000
_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         0.712
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                9295
_reflns_number_total             9760
_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.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.501(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9760
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.119
_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)+(0.0440P)²+25.0957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.499(13)
 0.501(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C01O) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01A) \\sim Ueq,
Uanis(C01L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C44) \\sim Ueq, Uanis(O019) \\sim Ueq, Uanis(O01E) \\sim Ueq,
Uanis(C01N) \\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H00D(0.5) H00E(0.5) O019(0.5) O01E(0.5) C01N(0.5) H01M(0.5)
 H01N(0.5) H01O(0.5) C44(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) O2(0.5)
 O3(0.5) C7(0.5) O1(0.5) O6(0.5) H6(0.5) C3(0.5) C37(0.5) H37A(0.5) H37B(0.5)
 H37C(0.5) O4(0.5) H4(0.5) C2(0.5) O5(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C00D(H00D,H00E)
5.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C)
5.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C01G(H01G), C01H(H01H), C01K(H01K)
5.d Tetrahedral OH refined with riding coordinates:
 O6(H6), O4(H4)
5.e Idealised Me refined as rotating group:
 C01D(H01A,H01B,H01C), C01L(H01D,H01E,H01F), C01N(H01M,H01N,H01O), C01O(H01I,
 H01J,H01L), C1(H1A,H1B,H1C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_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 0.34888(3) 0.35875(3) 0.53875(2) 0.02886(12) Uani 1 1 d . . . . .
Pd02 Pd 0.50555(3) 0.43297(3) 0.53743(2) 0.03402(13) Uani 1 1 d . . . . .
P003 P 0.31134(10) 0.23130(10) 0.53266(5) 0.0308(4) Uani 1 1 d . . . . .
P004 P 0.35396(11) 0.38011(10) 0.60791(5) 0.0324(4) Uani 1 1 d . . . . .
S005 S 0.38292(10) 0.49024(10) 0.52780(5) 0.0324(4) Uani 1 1 d . . . . .
P006 P 0.50122(12) 0.48790(12) 0.59987(5) 0.0377(4) Uani 1 1 d . . . . .
C007 C 0.4065(5) 0.4699(5) 0.6242(2) 0.0408(17) Uani 1 1 d . . . . .
H00A H 0.372192 0.515452 0.619052 0.049 Uiso 1 1 calc R U . . .
H00B H 0.414961 0.466769 0.653577 0.049 Uiso 1 1 calc R U . . .
C008 C 0.3818(5) 0.1650(5) 0.5087(2) 0.0361(16) Uani 1 1 d . . . . .
C009 C 0.3576(5) 0.0933(4) 0.4940(2) 0.0397(17) Uani 1 1 d . . . . .
H009 H 0.304407 0.078068 0.496558 0.048 Uiso 1 1 calc R U . . .
C00A C 0.6093(5) 0.3833(6) 0.5423(3) 0.0463(19) Uani 1 1 d . . . . .
C00B C 0.2604(5) 0.3953(4) 0.6327(2) 0.0381(17) Uani 1 1 d . . . . .
C00C C 0.1919(5) 0.3852(5) 0.6106(3) 0.0438(18) Uani 1 1 d . . . . .
H00C H 0.194898 0.371323 0.582961 0.053 Uiso 1 1 calc R U . . .
C00D C 0.2253(5) 0.2253(5) 0.500000 0.040(2) Uani 1 2 d S T P . .
H00D H 0.176582 0.226293 0.516100 0.048 Uiso 0.5 1 calc R U P . .
H00E H 0.226291 0.176582 0.483900 0.048 Uiso 0.5 1 calc R U P . .
C00E C 0.4054(5) 0.3022(5) 0.6348(2) 0.0391(17) Uani 1 1 d . . . . .
C00F C 0.4592(5) 0.1859(5) 0.5056(2) 0.0428(18) Uani 1 1 d . . . . .
H00F H 0.475776 0.235073 0.515841 0.051 Uiso 1 1 calc R U . . .
C00G C 0.4105(6) 0.0437(5) 0.4756(3) 0.050(2) Uani 1 1 d . . . . .
H00G H 0.393379 -0.004785 0.464781 0.059 Uiso 1 1 calc R U . . .
C00H C 0.2531(6) 0.4192(5) 0.6728(2) 0.0450(19) Uani 1 1 d . . . . .
H00H H 0.298775 0.429751 0.688103 0.054 Uiso 1 1 calc R U . . .
C00I C 0.3375(5) 0.1274(4) 0.5968(2) 0.0380(16) Uani 1 1 d . . . . .
H00I H 0.385552 0.115723 0.583792 0.046 Uiso 1 1 calc R U . . .
C00J C 0.1151(6) 0.4147(6) 0.6678(3) 0.056(2) Uani 1 1 d . . . . .
H00J H 0.065336 0.419663 0.680242 0.067 Uiso 1 1 calc R U . . .
C00K C 0.3858(6) 0.2775(5) 0.6733(3) 0.0455(19) Uani 1 1 d . . . . .
H00K H 0.340008 0.296603 0.686155 0.055 Uiso 1 1 calc R U . . .
C00L C 0.2515(6) 0.1114(5) 0.6532(3) 0.049(2) Uani 1 1 d . . . . .
H00L H 0.240354 0.089223 0.678782 0.059 Uiso 1 1 calc R U . . .
C00M C 0.4714(5) 0.2711(5) 0.6159(3) 0.0432(18) Uani 1 1 d . . . . .
H00M H 0.484034 0.286449 0.589249 0.052 Uiso 1 1 calc R U . . .
C00N C 0.4345(7) 0.2241(6) 0.6925(3) 0.057(2) Uani 1 1 d . . . . .
H00N H 0.422009 0.207496 0.719025 0.068 Uiso 1 1 calc R U . . .
C00O C 0.5108(5) 0.5940(5) 0.5984(3) 0.0451(19) Uani 1 1 d . . . . .
C00P C 0.5008(6) 0.1948(6) 0.6741(3) 0.062(3) Uani 1 1 d . . . . .
H00P H 0.533775 0.158806 0.687744 0.075 Uiso 1 1 calc R U . . .
C00Q C 0.2139(5) 0.1939(5) 0.5977(2) 0.0421(18) Uani 1 1 d . . . . .
H00Q H 0.176548 0.227234 0.585339 0.051 Uiso 1 1 calc R U . . .
C00R C 0.5182(6) 0.2183(6) 0.6358(3) 0.056(2) Uani 1 1 d . . . . .
H00R H 0.563191 0.197944 0.622700 0.068 Uiso 1 1 calc R U . . .
C00S C 0.1197(5) 0.3953(6) 0.6285(3) 0.052(2) Uani 1 1 d . . . . .
H00S H 0.073295 0.388544 0.613214 0.063 Uiso 1 1 calc R U . . .
C00T C 0.1818(6) 0.4274(5) 0.6900(3) 0.052(2) Uani 1 1 d . . . . .
H00T H 0.177793 0.442059 0.717431 0.063 Uiso 1 1 calc R U . . .
C00U C 0.5385(7) 0.7115(7) 0.5621(3) 0.068(3) Uani 1 1 d . . . . .
H00U H 0.550277 0.737050 0.537438 0.081 Uiso 1 1 calc R U . . .
C00V C 0.1982(5) 0.1610(5) 0.6351(3) 0.052(2) Uani 1 1 d . . . . .
H00V H 0.150437 0.172783 0.648369 0.062 Uiso 1 1 calc R U . . .
N00W N 0.6680(4) 0.3527(5) 0.5426(2) 0.058(2) Uani 1 1 d . . . . .
C00X C 0.5328(6) 0.7548(6) 0.5971(3) 0.060(2) Uani 1 1 d . . . . .
H00X H 0.540220 0.809845 0.596568 0.072 Uiso 1 1 calc R U . . .
C00Y C 0.5052(6) 0.6368(6) 0.6336(3) 0.056(2) Uani 1 1 d . . . . .
H00Y H 0.493721 0.611234 0.658286 0.068 Uiso 1 1 calc R U . . .
C00Z C 0.2842(5) 0.1781(5) 0.5785(2) 0.0368(16) Uani 1 1 d . . . . .
C010 C 0.3211(5) 0.0941(5) 0.6340(2) 0.0434(19) Uani 1 1 d . . . . .
H010 H 0.357539 0.059453 0.646102 0.052 Uiso 1 1 calc R U . . .
C011 C 0.5164(6) 0.7175(6) 0.6327(3) 0.058(2) Uani 1 1 d . . . . .
H011 H 0.512646 0.746874 0.656890 0.070 Uiso 1 1 calc R U . . .
C012 C 0.6256(8) 0.3865(7) 0.6916(4) 0.079(4) Uani 1 1 d . . . . .
H012 H 0.616260 0.351913 0.713450 0.094 Uiso 1 1 calc R U . . .
C013 C 0.5126(5) 0.1374(6) 0.4880(3) 0.054(2) Uani 1 1 d . . . . .
H013 H 0.565809 0.152897 0.485982 0.065 Uiso 1 1 calc R U . . .
C014 C 0.4889(6) 0.0649(6) 0.4731(3) 0.060(3) Uani 1 1 d . . . . .
H014 H 0.525887 0.030432 0.461267 0.073 Uiso 1 1 calc R U . . .
C015 C 0.5637(7) 0.4096(6) 0.6677(3) 0.058(2) Uani 1 1 d . . . . .
H015 H 0.512255 0.392010 0.673575 0.070 Uiso 1 1 calc R U . . .
C016 C 0.5273(6) 0.6324(6) 0.5626(3) 0.057(2) Uani 1 1 d . . . . .
H016 H 0.530798 0.603435 0.538247 0.068 Uiso 1 1 calc R U . . .
C017 C 0.5768(5) 0.4585(5) 0.6353(3) 0.048(2) Uani 1 1 d . . . . .
O019 O 0.6456(10) 0.0961(9) 0.7255(5) 0.083(5) Uani 0.5 1 d . U P A -1
C01A C 0.7443(6) 0.3131(9) 0.5409(4) 0.078(3) Uani 1 1 d . U . . .
C01D C 0.7500(9) 0.2705(12) 0.5029(5) 0.121(6) Uani 1 1 d . U . . .
H01A H 0.724118 0.300485 0.481643 0.182 Uiso 1 1 calc R U . . .
H01B H 0.724599 0.219400 0.505662 0.182 Uiso 1 1 calc R U . . .
H01C H 0.805220 0.263009 0.495960 0.182 Uiso 1 1 calc R U . . .
O01E O 0.7066(8) 0.1929(9) 0.7530(5) 0.065(4) Uani 0.5 1 d . U P A -1
C01G C 0.6986(8) 0.4119(10) 0.6846(5) 0.101(5) Uani 1 1 d . . . . .
H01G H 0.740627 0.395589 0.701299 0.121 Uiso 1 1 calc R U . . .
C01H C 0.6503(6) 0.4830(8) 0.6277(4) 0.077(3) Uani 1 1 d . . . . .
H01H H 0.660200 0.514922 0.604828 0.092 Uiso 1 1 calc R U . . .
C01K C 0.7116(8) 0.4621(12) 0.6528(5) 0.116(6) Uani 1 1 d . . . . .
H01K H 0.762509 0.482381 0.648151 0.139 Uiso 1 1 calc R U . . .
C01L C 0.8044(9) 0.3725(14) 0.5408(7) 0.162(9) Uani 1 1 d . U . . .
H01D H 0.795052 0.408900 0.518576 0.243 Uiso 1 1 calc R U . . .
H01E H 0.855669 0.347808 0.537473 0.243 Uiso 1 1 calc R U . . .
H01F H 0.803109 0.401115 0.566344 0.243 Uiso 1 1 calc R U . . .
C01N C 0.7327(13) 0.1636(15) 0.6864(7) 0.076(7) Uani 0.5 1 d . U P A -1
H01M H 0.724572 0.117680 0.669304 0.114 Uiso 0.5 1 calc R U P A -1
H01N H 0.788783 0.171280 0.690882 0.114 Uiso 0.5 1 calc R U P A -1
H01O H 0.710729 0.209909 0.673274 0.114 Uiso 0.5 1 calc R U P A -1
C01O C 0.7512(11) 0.2678(14) 0.5771(6) 0.153(8) Uani 1 1 d . U . . .
H01I H 0.806567 0.257515 0.582619 0.229 Uiso 1 1 calc R U . . .
H01J H 0.723507 0.218023 0.573732 0.229 Uiso 1 1 calc R U . . .
H01L H 0.728304 0.296800 0.599586 0.229 Uiso 1 1 calc R U . . .
C44 C 0.6921(11) 0.1509(14) 0.7267(7) 0.062(5) Uani 0.5 1 d . U P A -1
C1 C 0.600(3) 0.600(3) 0.7340(13) 0.102(18) Uani 0.5 1 d . . P B -1
H1A H 0.610304 0.583318 0.761808 0.153 Uiso 0.5 1 calc R U P B -1
H1B H 0.649192 0.617719 0.721778 0.153 Uiso 0.5 1 calc R U P B -1
H1C H 0.579774 0.555252 0.718676 0.153 Uiso 0.5 1 calc R U P B -1
O2 O 0.4663(8) 0.6673(8) 0.7446(6) 0.071(4) Uani 0.5 1 d . . P B -1
O3 O 0.5631(8) 0.7342(9) 0.7239(4) 0.064(4) Uani 0.5 1 d . . P B -1
C7 C 0.5351(13) 0.6722(12) 0.7338(5) 0.053(5) Uani 0.5 1 d . . P B -1
O1 O 0.4219(12) 0.4914(13) 0.7181(5) 0.100(6) Uani 0.5 1 d . . P C -1
O6 O 0.4251(17) 0.5433(13) 0.7759(5) 0.131(10) Uani 0.5 1 d . . P C -1
H6 H 0.444016 0.582091 0.763835 0.196 Uiso 0.5 1 calc R U P C -1
C3 C 0.4101(19) 0.4896(16) 0.7508(6) 0.093(10) Uani 0.5 1 d . . P C -1
C37 C 0.395(2) 0.418(2) 0.7686(9) 0.059(9) Uani 0.5 1 d . . P C -1
H37A H 0.338829 0.413765 0.774483 0.089 Uiso 0.5 1 calc R U P C -1
H37B H 0.424606 0.413671 0.793718 0.089 Uiso 0.5 1 calc R U P C -1
H37C H 0.410315 0.375792 0.750339 0.089 Uiso 0.5 1 calc R U P C -1
O4 O 0.5742(11) 0.0739(10) 0.7953(7) 0.101(6) Uani 0.5 1 d . U P D -1
H4 H 0.583242 0.077745 0.770523 0.151 Uiso 0.5 1 calc R U P D -1
C2 C 0.5089(11) 0.0980(11) 0.8023(6) 0.054(4) Uani 0.5 1 d . U P D -1
O5 O 0.4785(13) 0.1454(11) 0.7812(6) 0.104(6) Uani 0.5 1 d . U P D -1
C4 C 0.4750(18) 0.0765(14) 0.8422(10) 0.108(9) Uani 0.5 1 d . U P D -1
H4A H 0.507965 0.036937 0.855048 0.162 Uiso 0.5 1 calc R U P D -1
H4B H 0.472472 0.123131 0.859298 0.162 Uiso 0.5 1 calc R U P D -1
H4C H 0.422178 0.055523 0.838368 0.162 Uiso 0.5 1 calc R U P D -1


_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 Pd01 2.5889(10) 7_556 ?
Pd01 Pd02 2.9649(7) . ?
Pd01 P003 2.2810(18) . ?
Pd01 P004 2.3308(18) . ?
Pd01 S005 2.3511(18) . ?
Pd02 Pd02 3.0463(11) 7_556 ?
Pd02 S005 2.3366(18) . ?
Pd02 S005 2.3470(17) 7_556 ?
Pd02 P006 2.2806(18) . ?
Pd02 C00A 1.973(9) . ?
P003 C008 1.836(8) . ?
P003 C00D 1.832(7) . ?
P003 C00Z 1.834(8) . ?
P004 C007 1.859(8) . ?
P004 C00B 1.818(9) . ?
P004 C00E 1.829(8) . ?
P006 C007 1.837(9) . ?
P006 C00O 1.823(9) . ?
P006 C017 1.820(9) . ?
C007 H00A 0.9900 . ?
C007 H00B 0.9900 . ?
C008 C009 1.384(11) . ?
C008 C00F 1.374(11) . ?
C009 H009 0.9500 . ?
C009 C00G 1.383(12) . ?
C00A N00W 1.134(11) . ?
C00B C00C 1.394(12) . ?
C00B C00H 1.400(11) . ?
C00C H00C 0.9500 . ?
C00C C00S 1.383(12) . ?
C00D H00D 0.9900 . ?
C00D H00E 0.9900 . ?
C00E C00K 1.388(12) . ?
C00E C00M 1.398(11) . ?
C00F H00F 0.9500 . ?
C00F C013 1.366(12) . ?
C00G H00G 0.9500 . ?
C00G C014 1.391(14) . ?
C00H H00H 0.9500 . ?
C00H C00T 1.355(13) . ?
C00I H00I 0.9500 . ?
C00I C00Z 1.398(11) . ?
C00I C010 1.389(11) . ?
C00J H00J 0.9500 . ?
C00J C00S 1.350(13) . ?
C00J C00T 1.375(15) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.393(13) . ?
C00L H00L 0.9500 . ?
C00L C00V 1.383(14) . ?
C00L C010 1.383(13) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.374(12) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.384(16) . ?
C00O C00Y 1.383(12) . ?
C00O C016 1.391(13) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.369(14) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.392(12) . ?
C00Q C00Z 1.389(11) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00X 1.385(14) . ?
C00U C016 1.366(14) . ?
C00V H00V 0.9500 . ?
N00W C01A 1.471(12) . ?
C00X H00X 0.9500 . ?
C00X C011 1.374(14) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.394(13) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C015 1.381(14) . ?
C012 C01G 1.34(2) . ?
C013 H013 0.9500 . ?
C013 C014 1.395(14) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C017 1.384(14) . ?
C016 H016 0.9500 . ?
C017 C01H 1.348(14) . ?
O019 C44 1.23(3) . ?
C01A C01D 1.463(18) . ?
C01A C01L 1.45(2) . ?
C01A C01O 1.44(2) . ?
C01D H01A 0.9800 . ?
C01D H01B 0.9800 . ?
C01D H01C 0.9800 . ?
O01E C44 1.16(3) . ?
C01G H01G 0.9500 . ?
C01G C01K 1.38(2) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.388(17) . ?
C01K H01K 0.9500 . ?
C01L H01D 0.9800 . ?
C01L H01E 0.9800 . ?
C01L H01F 0.9800 . ?
C01N H01M 0.9800 . ?
C01N H01N 0.9800 . ?
C01N H01O 0.9800 . ?
C01N C44 1.52(3) . ?
C01O H01I 0.9800 . ?
C01O H01J 0.9800 . ?
C01O H01L 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C7 1.67(5) . ?
O2 C7 1.23(2) . ?
O3 C7 1.21(3) . ?
O1 H6 1.26(4) 8_666 ?
O1 C3 1.11(2) . ?
O6 H6 0.8400 . ?
O6 H6 1.35(4) 8_666 ?
O6 C3 1.27(3) . ?
C3 C37 1.39(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O4 H4 0.8400 . ?
O4 C2 1.21(3) . ?
C2 O5 1.19(2) . ?
C2 C4 1.49(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
Pd01 Pd01 Pd02 87.375(15) 7_556 . ?
P003 Pd01 Pd01 82.39(5) . 7_556 ?
P003 Pd01 Pd02 131.45(5) . . ?
P003 Pd01 P004 104.35(7) . . ?
P003 Pd01 S005 165.86(7) . . ?
P004 Pd01 Pd01 172.11(5) . 7_556 ?
P004 Pd01 Pd02 85.06(5) . . ?
P004 Pd01 S005 89.65(6) . . ?
S005 Pd01 Pd01 83.80(4) . 7_556 ?
S005 Pd01 Pd02 50.55(4) . . ?
Pd01 Pd02 Pd02 79.536(15) . 7_556 ?
S005 Pd02 Pd01 50.98(4) . . ?
S005 Pd02 Pd01 75.93(5) 7_556 . ?
S005 Pd02 Pd02 49.57(4) . 7_556 ?
S005 Pd02 Pd02 49.28(5) 7_556 7_556 ?
S005 Pd02 S005 85.76(7) . 7_556 ?
P006 Pd02 Pd01 97.67(5) . . ?
P006 Pd02 Pd02 124.28(6) . 7_556 ?
P006 Pd02 S005 171.28(7) . 7_556 ?
P006 Pd02 S005 85.59(7) . . ?
C00A Pd02 Pd01 128.8(3) . . ?
C00A Pd02 Pd02 127.4(3) . 7_556 ?
C00A Pd02 S005 176.7(2) . . ?
C00A Pd02 S005 91.1(2) . 7_556 ?
C00A Pd02 P006 97.6(2) . . ?
C008 P003 Pd01 116.3(3) . . ?
C00D P003 Pd01 109.4(3) . . ?
C00D P003 C008 103.6(3) . . ?
C00D P003 C00Z 105.2(4) . . ?
C00Z P003 Pd01 118.1(3) . . ?
C00Z P003 C008 102.7(3) . . ?
C007 P004 Pd01 115.8(3) . . ?
C00B P004 Pd01 115.9(3) . . ?
C00B P004 C007 100.1(4) . . ?
C00B P004 C00E 107.8(4) . . ?
C00E P004 Pd01 112.7(3) . . ?
C00E P004 C007 103.1(4) . . ?
Pd02 S005 Pd01 78.47(6) . . ?
Pd02 S005 Pd01 109.89(7) 7_556 . ?
Pd02 S005 Pd02 81.15(6) . 7_556 ?
C007 P006 Pd02 111.1(3) . . ?
C00O P006 Pd02 112.5(3) . . ?
C00O P006 C007 104.9(4) . . ?
C017 P006 Pd02 116.9(3) . . ?
C017 P006 C007 107.2(4) . . ?
C017 P006 C00O 103.2(4) . . ?
P004 C007 H00A 108.3 . . ?
P004 C007 H00B 108.3 . . ?
P006 C007 P004 115.9(4) . . ?
P006 C007 H00A 108.3 . . ?
P006 C007 H00B 108.3 . . ?
H00A C007 H00B 107.4 . . ?
C009 C008 P003 120.3(6) . . ?
C00F C008 P003 120.3(6) . . ?
C00F C008 C009 119.5(8) . . ?
C008 C009 H009 119.9 . . ?
C00G C009 C008 120.3(8) . . ?
C00G C009 H009 119.9 . . ?
N00W C00A Pd02 175.4(8) . . ?
C00C C00B P004 118.9(6) . . ?
C00C C00B C00H 117.6(8) . . ?
C00H C00B P004 123.5(7) . . ?
C00B C00C H00C 119.8 . . ?
C00S C00C C00B 120.5(8) . . ?
C00S C00C H00C 119.8 . . ?
P003 C00D P003 105.1(6) . 7_556 ?
P003 C00D H00D 110.7 7_556 . ?
P003 C00D H00D 110.7 . . ?
P003 C00D H00E 110.7 . . ?
P003 C00D H00E 110.7 7_556 . ?
H00D C00D H00E 108.8 . . ?
C00K C00E P004 123.8(6) . . ?
C00K C00E C00M 119.5(8) . . ?
C00M C00E P004 116.5(6) . . ?
C008 C00F H00F 119.4 . . ?
C013 C00F C008 121.2(8) . . ?
C013 C00F H00F 119.4 . . ?
C009 C00G H00G 120.1 . . ?
C009 C00G C014 119.8(8) . . ?
C014 C00G H00G 120.1 . . ?
C00B C00H H00H 119.6 . . ?
C00T C00H C00B 120.8(9) . . ?
C00T C00H H00H 119.6 . . ?
C00Z C00I H00I 119.6 . . ?
C010 C00I H00I 119.6 . . ?
C010 C00I C00Z 120.7(8) . . ?
C00S C00J H00J 119.7 . . ?
C00S C00J C00T 120.6(9) . . ?
C00T C00J H00J 119.7 . . ?
C00E C00K H00K 120.7 . . ?
C00E C00K C00N 118.6(9) . . ?
C00N C00K H00K 120.7 . . ?
C00V C00L H00L 120.1 . . ?
C00V C00L C010 119.7(8) . . ?
C010 C00L H00L 120.1 . . ?
C00E C00M H00M 119.8 . . ?
C00R C00M C00E 120.3(8) . . ?
C00R C00M H00M 119.8 . . ?
C00K C00N H00N 119.2 . . ?
C00P C00N C00K 121.6(9) . . ?
C00P C00N H00N 119.2 . . ?
C00Y C00O P006 119.9(7) . . ?
C00Y C00O C016 119.4(8) . . ?
C016 C00O P006 120.7(7) . . ?
C00N C00P H00P 120.5 . . ?
C00R C00P C00N 119.0(9) . . ?
C00R C00P H00P 120.5 . . ?
C00V C00Q H00Q 120.0 . . ?
C00Z C00Q H00Q 120.0 . . ?
C00Z C00Q C00V 120.0(8) . . ?
C00M C00R H00R 119.5 . . ?
C00P C00R C00M 120.9(10) . . ?
C00P C00R H00R 119.5 . . ?
C00C C00S H00S 120.0 . . ?
C00J C00S C00C 120.0(9) . . ?
C00J C00S H00S 120.0 . . ?
C00H C00T C00J 120.3(8) . . ?
C00H C00T H00T 119.9 . . ?
C00J C00T H00T 119.9 . . ?
C00X C00U H00U 119.7 . . ?
C016 C00U H00U 119.7 . . ?
C016 C00U C00X 120.6(10) . . ?
C00L C00V C00Q 120.7(8) . . ?
C00L C00V H00V 119.7 . . ?
C00Q C00V H00V 119.7 . . ?
C00A N00W C01A 177.3(10) . . ?
C00U C00X H00X 120.3 . . ?
C011 C00X C00U 119.5(9) . . ?
C011 C00X H00X 120.3 . . ?
C00O C00Y H00Y 120.1 . . ?
C00O C00Y C011 119.7(9) . . ?
C011 C00Y H00Y 120.1 . . ?
C00I C00Z P003 120.4(6) . . ?
C00Q C00Z P003 120.3(6) . . ?
C00Q C00Z C00I 118.9(7) . . ?
C00I C010 H010 120.1 . . ?
C00L C010 C00I 119.9(8) . . ?
C00L C010 H010 120.1 . . ?
C00X C011 C00Y 120.4(9) . . ?
C00X C011 H011 119.8 . . ?
C00Y C011 H011 119.8 . . ?
C015 C012 H012 119.3 . . ?
C01G C012 H012 119.3 . . ?
C01G C012 C015 121.4(13) . . ?
C00F C013 H013 120.1 . . ?
C00F C013 C014 119.8(9) . . ?
C014 C013 H013 120.1 . . ?
C00G C014 C013 119.4(8) . . ?
C00G C014 H014 120.3 . . ?
C013 C014 H014 120.3 . . ?
C012 C015 H015 120.1 . . ?
C012 C015 C017 119.8(11) . . ?
C017 C015 H015 120.1 . . ?
C00O C016 H016 119.8 . . ?
C00U C016 C00O 120.4(9) . . ?
C00U C016 H016 119.8 . . ?
C015 C017 P006 123.8(7) . . ?
C01H C017 P006 117.0(8) . . ?
C01H C017 C015 119.1(10) . . ?
C01D C01A N00W 108.7(10) . . ?
C01L C01A N00W 107.8(12) . . ?
C01L C01A C01D 107.5(15) . . ?
C01O C01A N00W 106.9(11) . . ?
C01O C01A C01D 116.8(16) . . ?
C01O C01A C01L 108.9(16) . . ?
C01A C01D H01A 109.5 . . ?
C01A C01D H01B 109.5 . . ?
C01A C01D H01C 109.5 . . ?
H01A C01D H01B 109.5 . . ?
H01A C01D H01C 109.5 . . ?
H01B C01D H01C 109.5 . . ?
C012 C01G H01G 120.5 . . ?
C012 C01G C01K 118.9(12) . . ?
C01K C01G H01G 120.5 . . ?
C017 C01H H01H 119.7 . . ?
C017 C01H C01K 120.6(13) . . ?
C01K C01H H01H 119.7 . . ?
C01G C01K C01H 120.0(13) . . ?
C01G C01K H01K 120.0 . . ?
C01H C01K H01K 120.0 . . ?
C01A C01L H01D 109.5 . . ?
C01A C01L H01E 109.5 . . ?
C01A C01L H01F 109.5 . . ?
H01D C01L H01E 109.5 . . ?
H01D C01L H01F 109.5 . . ?
H01E C01L H01F 109.5 . . ?
H01M C01N H01N 109.5 . . ?
H01M C01N H01O 109.5 . . ?
H01N C01N H01O 109.5 . . ?
C44 C01N H01M 109.5 . . ?
C44 C01N H01N 109.5 . . ?
C44 C01N H01O 109.5 . . ?
C01A C01O H01I 109.5 . . ?
C01A C01O H01J 109.5 . . ?
C01A C01O H01L 109.5 . . ?
H01I C01O H01J 109.5 . . ?
H01I C01O H01L 109.5 . . ?
H01J C01O H01L 109.5 . . ?
O019 C44 C01N 112(2) . . ?
O01E C44 O019 129(2) . . ?
O01E C44 C01N 119(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C1 H1A 109.5 . . ?
C7 C1 H1B 109.5 . . ?
C7 C1 H1C 109.5 . . ?
O2 C7 C1 126(3) . . ?
O3 C7 C1 113(2) . . ?
O3 C7 O2 121(2) . . ?
C3 O1 H6 63(2) . 8_666 ?
H6 O6 H6 55.8 . 8_666 ?
C3 O6 H6 109.5 . . ?
C3 O6 H6 56.6(19) . 8_666 ?
O1 C3 O6 126(2) . . ?
O1 C3 H6 64.6(19) . 8_666 ?
O1 C3 C37 119(3) . . ?
O6 C3 H6 65(2) . 8_666 ?
O6 C3 C37 113(2) . . ?
C37 C3 H6 175(4) . 8_666 ?
C3 C37 H37A 109.5 . . ?
C3 C37 H37B 109.5 . . ?
C3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 O4 H4 109.5 . . ?
O4 C2 C4 117(2) . . ?
O5 C2 O4 121(2) . . ?
O5 C2 C4 121(2) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
Pd01 P003 C008 C009 -162.6(5) . . . . ?
Pd01 P003 C008 C00F 17.9(7) . . . . ?
Pd01 P003 C00D P003 26.10(6) . . . 7_556 ?
Pd01 P003 C00Z C00I -99.9(6) . . . . ?
Pd01 P003 C00Z C00Q 73.1(7) . . . . ?
Pd01 P004 C007 P006 -45.8(5) . . . . ?
Pd01 P004 C00B C00C 6.8(7) . . . . ?
Pd01 P004 C00B C00H -171.1(6) . . . . ?
Pd01 P004 C00E C00K -146.3(6) . . . . ?
Pd01 P004 C00E C00M 38.6(7) . . . . ?
Pd02 P006 C007 P004 27.1(5) . . . . ?
Pd02 P006 C00O C00Y 176.6(7) . . . . ?
Pd02 P006 C00O C016 -6.4(9) . . . . ?
Pd02 P006 C017 C015 -106.8(8) . . . . ?
Pd02 P006 C017 C01H 69.4(9) . . . . ?
P003 C008 C009 C00G 179.3(6) . . . . ?
P003 C008 C00F C013 179.8(7) . . . . ?
P004 C00B C00C C00S 179.2(7) . . . . ?
P004 C00B C00H C00T -178.1(7) . . . . ?
P004 C00E C00K C00N -172.7(7) . . . . ?
P004 C00E C00M C00R 173.2(7) . . . . ?
P006 C00O C00Y C011 176.8(8) . . . . ?
P006 C00O C016 C00U -176.5(9) . . . . ?
P006 C017 C01H C01K -178.9(12) . . . . ?
C007 P004 C00B C00C 132.0(7) . . . . ?
C007 P004 C00B C00H -45.9(8) . . . . ?
C007 P004 C00E C00K 88.2(8) . . . . ?
C007 P004 C00E C00M -87.0(7) . . . . ?
C007 P006 C00O C00Y 55.6(9) . . . . ?
C007 P006 C00O C016 -127.4(8) . . . . ?
C007 P006 C017 C015 18.6(9) . . . . ?
C007 P006 C017 C01H -165.1(9) . . . . ?
C008 P003 C00D P003 -98.6(3) . . . 7_556 ?
C008 P003 C00Z C00I 29.6(7) . . . . ?
C008 P003 C00Z C00Q -157.5(7) . . . . ?
C008 C009 C00G C014 2.0(13) . . . . ?
C008 C00F C013 C014 -0.3(14) . . . . ?
C009 C008 C00F C013 0.3(12) . . . . ?
C009 C00G C014 C013 -2.0(15) . . . . ?
C00B P004 C007 P006 -171.1(5) . . . . ?
C00B P004 C00E C00K -17.1(8) . . . . ?
C00B P004 C00E C00M 167.7(6) . . . . ?
C00B C00C C00S C00J -0.3(14) . . . . ?
C00B C00H C00T C00J -2.0(14) . . . . ?
C00C C00B C00H C00T 4.0(13) . . . . ?
C00D P003 C008 C009 -42.5(7) . . . . ?
C00D P003 C008 C00F 138.0(7) . . . . ?
C00D P003 C00Z C00I 137.7(6) . . . . ?
C00D P003 C00Z C00Q -49.3(7) . . . . ?
C00E P004 C007 P006 77.8(5) . . . . ?
C00E P004 C00B C00C -120.6(7) . . . . ?
C00E P004 C00B C00H 61.5(8) . . . . ?
C00E C00K C00N C00P -1.0(14) . . . . ?
C00E C00M C00R C00P 0.6(14) . . . . ?
C00F C008 C009 C00G -1.2(12) . . . . ?
C00F C013 C014 C00G 1.2(15) . . . . ?
C00H C00B C00C C00S -2.8(12) . . . . ?
C00K C00E C00M C00R -2.2(13) . . . . ?
C00K C00N C00P C00R -0.7(15) . . . . ?
C00M C00E C00K C00N 2.4(12) . . . . ?
C00N C00P C00R C00M 0.8(15) . . . . ?
C00O P006 C007 P004 149.0(5) . . . . ?
C00O P006 C017 C015 129.1(8) . . . . ?
C00O P006 C017 C01H -54.7(9) . . . . ?
C00O C00Y C011 C00X 0.1(16) . . . . ?
C00S C00J C00T C00H -1.2(15) . . . . ?
C00T C00J C00S C00C 2.4(15) . . . . ?
C00U C00X C011 C00Y -0.3(17) . . . . ?
C00V C00L C010 C00I 0.9(13) . . . . ?
C00V C00Q C00Z P003 -171.6(6) . . . . ?
C00V C00Q C00Z C00I 1.5(12) . . . . ?
C00X C00U C016 C00O -0.7(17) . . . . ?
C00Y C00O C016 C00U 0.5(15) . . . . ?
C00Z P003 C008 C009 66.8(7) . . . . ?
C00Z P003 C008 C00F -112.7(7) . . . . ?
C00Z P003 C00D P003 153.9(3) . . . 7_556 ?
C00Z C00I C010 C00L -0.5(12) . . . . ?
C00Z C00Q C00V C00L -1.1(13) . . . . ?
C010 C00I C00Z P003 172.4(6) . . . . ?
C010 C00I C00Z C00Q -0.7(12) . . . . ?
C010 C00L C00V C00Q -0.1(13) . . . . ?
C012 C015 C017 P006 175.9(8) . . . . ?
C012 C015 C017 C01H -0.2(16) . . . . ?
C012 C01G C01K C01H -3(3) . . . . ?
C015 C012 C01G C01K 0(2) . . . . ?
C015 C017 C01H C01K -2.5(19) . . . . ?
C016 C00O C00Y C011 -0.2(15) . . . . ?
C016 C00U C00X C011 0.5(17) . . . . ?
C017 P006 C007 P004 -101.7(5) . . . . ?
C017 P006 C00O C00Y -56.5(9) . . . . ?
C017 P006 C00O C016 120.5(8) . . . . ?
C017 C01H C01K C01G 4(3) . . . . ?
C01G C012 C015 C017 1.5(18) . . . . ?

_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 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.808
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(13)
2 0.501(13)

####################################################################### 
# 
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2343115'
loop_
_audit_author_name
_audit_author_address
'Hongwen Deng'
;Xiamen University
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C85 H84 N2 P6 Pd4 S2, C2 H3 O2, 2(C H4 O)'
_chemical_formula_sum            'C89 H95 N2 O4 P6 Pd4 S2'
_chemical_formula_weight         1932.20
_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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.74432(10)
_cell_length_b                   17.37353(9)
_cell_length_c                   26.48695(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.0872(4)
_cell_angle_gamma                90
_cell_volume                     9084.14(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54887
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.5300
_cell_measurement_theta_min      2.2290
_shelx_estimated_absorpt_T_max   0.499
_shelx_estimated_absorpt_T_min   0.499
_exptl_absorpt_coefficient_mu    8.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            75730
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.889
_diffrn_reflns_theta_min         3.389
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 120.00   0.50    0.05    --   47.75  38.00 -26.00  152
  2  ω    103.00 177.00   0.50    0.08    --  104.69  30.00  60.00  148
  3  ω    111.00 136.00   0.50    0.08    --  104.69  38.00 -26.00   50
  4  ω     39.00  64.00   0.50    0.08    --  104.69 -77.00-120.00   50
  5  ω     69.00 102.00   0.50    0.08    --  104.69 -77.00-120.00   66
  6  ω     33.00  86.00   0.50    0.08    --  104.69 -77.00-150.00  106
  7  ω     44.00  73.00   0.50    0.08    --  104.69 -61.00-120.00   58
  8  ω     35.00  71.00   0.50    0.08    --  104.69 -61.00 -60.00   72
  9  ω     33.00  58.00   0.50    0.08    --  104.69 -61.00  30.00   50
 10  ω     33.00  71.00   0.50    0.08    --  104.69 -61.00 150.00   76
 11  ω    -23.00  44.00   0.50    0.05    --   47.75 -38.00 178.00  134
 12  ω     20.00  92.00   0.50    0.05    --   47.75-125.00  60.00  144
 13  ω     40.00 106.00   0.50    0.08    --  104.69-125.00  60.00  132
 14  ω     41.00  82.00   0.50    0.08    --  104.69 -95.00-150.00   82
 15  ω   -120.00 -41.00   0.50    0.05    --  -47.75 -38.00 178.00  158
 16  ω   -169.00 -90.00   0.50    0.08    --  -99.00 -38.00 178.00  158
 17  ω   -100.00 -67.00   0.50    0.08    --  -99.00  77.00 120.00   66
 18  ω    -62.00 -27.00   0.50    0.08    --  -99.00  77.00 120.00   70
 19  ω    -68.00 -29.00   0.50    0.08    --  -99.00  61.00 120.00   78
 20  ω    -66.00 -40.00   0.50    0.08    --  -99.00  61.00 150.00   52
 21  ω    -68.00 -27.00   0.50    0.08    --  -99.00  61.00  90.00   82
 22  ω    -64.00 -39.00   0.50    0.08    --  -99.00  61.00  60.00   50
 23  ω    -69.00 -28.00   0.50    0.08    --  -99.00  61.00   0.00   82
 24  ω    -66.00 -27.00   0.50    0.08    --  -99.00  61.00 -30.00   78
 25  ω    -37.00  -4.00   0.50    0.05    --  -47.75  38.00 -26.00   66
 26  ω      0.00  25.00   0.50    0.05    --  -47.75  38.00 -26.00   50
 27  ω    -69.00 -27.00   0.50    0.08    --  -99.00  61.00-180.00   84
;
_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      -0.0338813000
_diffrn_orient_matrix_UB_12      -0.0104184000
_diffrn_orient_matrix_UB_13      0.0514531000
_diffrn_orient_matrix_UB_21      -0.0597988000
_diffrn_orient_matrix_UB_22      -0.0419995000
_diffrn_orient_matrix_UB_23      -0.0261222000
_diffrn_orient_matrix_UB_31      0.0369737000
_diffrn_orient_matrix_UB_32      -0.0774178000
_diffrn_orient_matrix_UB_33      0.0072588000
_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                17568
_reflns_number_total             18297
_reflns_odcompleteness_completeness 99.80
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         18297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.088
_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)+(0.0409P)²+16.7821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C00W(H00C,H00D), C015(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00R(H00R), C00T(H00T), C00X(H00X), C00Z(H00Z), C011(H011),
 C012(H012), C014(H014), C016(H016), C017(H017), C018(H018), C01B(H01C),
 C01C(H01D), C01D(H01E), C01E(H01F), C01F(H01G), C01G(H01H), C01H(H01I),
 C01I(H01J), C01J(H01K), C01K(H01L), C01L(H01M), C01M(H01N), C01N(H01O),
 C01O(H01P), C01P(H01Q), C01Q(H01R), C01R(H01S), C01S(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C024(H024), C025(H025), C027(H027), C028(H028), C029(H029),
 C02A(H02G), C02B(H02H), C02C(H02I), C02D(H02J), C02E(H02K), C02F(H02L),
 C02G(H02M), C02H(H02N), C02I(H02O), C02J(H02P), C02K(H02Q), C02L(H02R),
 C02M(H02S), C02N(H02T), C02P(H02X), C02R(H02Y), C02T(H02Z), C02U(H02)
2.c Idealised Me refined as rotating group:
 C01Y(H01Y,H,HA), C023(H02A,H02B,H02C), C026(H02D,H02E,H02F), C02O(H02U,H02V,
 H02W), C02W(H1,HB,HC), C02X(H2,HD,HE), C02Z(H3,HF,HG), C1(H1B,H1C,H1D), C2(H2B,
 H2C,H2D)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_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 0.55503(2) 0.52041(2) 0.25178(2) 0.01279(5) Uani 1 1 d . . . . .
Pd02 Pd 0.51454(2) 0.66412(2) 0.30244(2) 0.01201(5) Uani 1 1 d . . . . .
Pd03 Pd 0.48299(2) 0.59517(2) 0.16478(2) 0.01299(5) Uani 1 1 d . . . . .
Pd04 Pd 0.40552(2) 0.66398(2) 0.24638(2) 0.01219(5) Uani 1 1 d . . . . .
S005 S 0.56368(3) 0.64616(4) 0.22262(2) 0.01313(12) Uani 1 1 d . . . . .
S006 S 0.43795(3) 0.53446(4) 0.23522(2) 0.01368(12) Uani 1 1 d . . . . .
P007 P 0.44472(3) 0.70161(4) 0.36533(2) 0.01410(13) Uani 1 1 d . . . . .
P008 P 0.39621(3) 0.78649(4) 0.27583(2) 0.01308(13) Uani 1 1 d . . . . .
P009 P 0.66928(3) 0.53047(4) 0.26374(3) 0.01549(14) Uani 1 1 d . . . . .
P00A P 0.31238(3) 0.64499(4) 0.19210(3) 0.01490(13) Uani 1 1 d . . . . .
P00B P 0.61774(3) 0.64509(4) 0.34461(3) 0.01500(13) Uani 1 1 d . . . . .
P00C P 0.39637(4) 0.53478(4) 0.12220(3) 0.01585(14) Uani 1 1 d . . . . .
N00D N 0.52999(13) 0.35681(14) 0.29705(10) 0.0207(5) Uani 1 1 d . . . . .
C00E C 0.54074(14) 0.41570(17) 0.27932(11) 0.0197(6) Uani 1 1 d . . . . .
N00F N 0.54267(14) 0.69303(15) 0.07744(9) 0.0224(5) Uani 1 1 d . . . . .
C00H C 0.32240(14) 0.84420(15) 0.25807(10) 0.0154(5) Uani 1 1 d . . . . .
C00I C 0.71793(15) 0.55183(16) 0.20759(11) 0.0187(6) Uani 1 1 d . . . . .
C00J C 0.52193(15) 0.65421(17) 0.10832(11) 0.0208(6) Uani 1 1 d . . . . .
C00K C 0.65246(14) 0.73384(17) 0.37114(11) 0.0191(6) Uani 1 1 d . . . . .
C00L C 0.29641(15) 0.72059(17) 0.14520(11) 0.0203(6) Uani 1 1 d . . . . .
C00M C 0.46700(14) 0.85044(16) 0.26265(11) 0.0167(5) Uani 1 1 d . . . . .
C00N C 0.32672(15) 0.89941(17) 0.22005(11) 0.0205(6) Uani 1 1 d . . . . .
H00N H 0.369132 0.909562 0.205061 0.025 Uiso 1 1 calc R U . . .
O00O O 0.37985(18) 1.07995(17) 0.41217(12) 0.0547(9) Uani 1 1 d . . . . .
O00P O 0.37159(17) 0.95238(17) 0.40988(12) 0.0537(8) Uani 1 1 d . . . . .
C00Q C 0.39214(15) 0.78415(17) 0.34468(10) 0.0185(6) Uani 1 1 d . . . . .
H00A H 0.344785 0.777343 0.355472 0.022 Uiso 1 1 calc R U . . .
H00B H 0.410028 0.832646 0.359342 0.022 Uiso 1 1 calc R U . . .
C00R C 0.23545(16) 0.63913(18) 0.27801(12) 0.0229(6) Uani 1 1 d . . . . .
H00R H 0.276311 0.654674 0.294566 0.028 Uiso 1 1 calc R U . . .
C00T C 0.78494(15) 0.57696(17) 0.21362(12) 0.0218(6) Uani 1 1 d . . . . .
H00T H 0.804733 0.581605 0.246456 0.026 Uiso 1 1 calc R U . . .
C00U C 0.23418(14) 0.62791(16) 0.22584(11) 0.0191(6) Uani 1 1 d . . . . .
C00V C 0.71078(14) 0.44470(18) 0.28957(12) 0.0218(6) Uani 1 1 d . . . . .
C00W C 0.31450(14) 0.55767(17) 0.15127(11) 0.0176(5) Uani 1 1 d . . . . .
H00C H 0.300707 0.512895 0.171780 0.021 Uiso 1 1 calc R U . . .
H00D H 0.280135 0.564030 0.123884 0.021 Uiso 1 1 calc R U . . .
C00X C 0.48022(15) 0.91556(17) 0.29212(12) 0.0220(6) Uani 1 1 d . . . . .
H00X H 0.452299 0.926946 0.319965 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.48275(14) 0.73458(16) 0.42528(10) 0.0167(5) Uani 1 1 d . . . . .
C00Z C 0.25944(16) 0.83082(18) 0.27994(11) 0.0215(6) Uani 1 1 d . . . . .
H00Z H 0.255637 0.793300 0.305825 0.026 Uiso 1 1 calc R U . . .
C010 C 0.40072(15) 0.43040(17) 0.12410(11) 0.0191(6) Uani 1 1 d . . . . .
C011 C 0.34529(16) 0.38581(18) 0.10785(11) 0.0235(6) Uani 1 1 d . . . . .
H011 H 0.304832 0.410052 0.096135 0.028 Uiso 1 1 calc R U . . .
C012 C 0.38508(16) 0.55463(17) 0.37171(11) 0.0210(6) Uani 1 1 d . . . . .
H012 H 0.421015 0.537483 0.351174 0.025 Uiso 1 1 calc R U . . .
C013 C 0.38069(15) 0.63202(17) 0.38526(10) 0.0176(5) Uani 1 1 d . . . . .
C014 C 0.35015(17) 0.76788(18) 0.13298(12) 0.0257(7) Uani 1 1 d . . . . .
H014 H 0.391474 0.764242 0.151789 0.031 Uiso 1 1 calc R U . . .
C015 C 0.68831(14) 0.61375(17) 0.30429(11) 0.0180(6) Uani 1 1 d . . . . .
H01A H 0.701520 0.657452 0.282611 0.022 Uiso 1 1 calc R U . . .
H01B H 0.727774 0.600954 0.326338 0.022 Uiso 1 1 calc R U . . .
C016 C 0.68919(16) 0.54542(19) 0.15959(12) 0.0247(6) Uani 1 1 d . . . . .
H016 H 0.643799 0.528045 0.155450 0.030 Uiso 1 1 calc R U . . .
C017 C 0.65734(18) 0.79670(19) 0.33825(12) 0.0282(7) Uani 1 1 d . . . . .
H017 H 0.643696 0.791261 0.303851 0.034 Uiso 1 1 calc R U . . .
C018 C 0.20274(16) 0.8717(2) 0.26421(12) 0.0258(7) Uani 1 1 d . . . . .
H018 H 0.160368 0.862910 0.279601 0.031 Uiso 1 1 calc R U . . .
C019 C 0.62035(16) 0.57302(17) 0.39460(11) 0.0206(6) Uani 1 1 d . . . . .
C01A C 0.51716(16) 0.28091(17) 0.31967(12) 0.0239(6) Uani 1 1 d . . . . .
C01B C 0.45982(16) 0.39383(17) 0.14124(11) 0.0218(6) Uani 1 1 d . . . . .
H01C H 0.497514 0.423656 0.152479 0.026 Uiso 1 1 calc R U . . .
C01C C 0.50333(16) 0.81080(18) 0.43110(12) 0.0240(6) Uani 1 1 d . . . . .
H01D H 0.496822 0.846216 0.404116 0.029 Uiso 1 1 calc R U . . .
C01D C 0.17760(17) 0.6278(2) 0.30586(13) 0.0290(7) Uani 1 1 d . . . . .
H01E H 0.178694 0.635902 0.341336 0.035 Uiso 1 1 calc R U . . .
C01E C 0.53375(18) 0.9635(2) 0.28096(14) 0.0324(8) Uani 1 1 d . . . . .
H01F H 0.543158 1.007213 0.301506 0.039 Uiso 1 1 calc R U . . .
C01F C 0.50777(15) 0.83461(18) 0.22146(12) 0.0219(6) Uani 1 1 d . . . . .
H01G H 0.499076 0.790433 0.201218 0.026 Uiso 1 1 calc R U . . .
C01G C 0.49487(16) 0.68301(18) 0.46436(11) 0.0214(6) Uani 1 1 d . . . . .
H01H H 0.481554 0.630728 0.460715 0.026 Uiso 1 1 calc R U . . .
C01H C 0.20797(16) 0.9256(2) 0.22597(12) 0.0266(7) Uani 1 1 d . . . . .
H01I H 0.168964 0.953134 0.214717 0.032 Uiso 1 1 calc R U . . .
C01I C 0.67034(17) 0.7432(2) 0.42178(12) 0.0267(7) Uani 1 1 d . . . . .
H01J H 0.666206 0.701421 0.444636 0.032 Uiso 1 1 calc R U . . .
C01J C 0.17476(15) 0.60148(18) 0.20227(12) 0.0234(6) Uani 1 1 d . . . . .
H01K H 0.173884 0.591003 0.167057 0.028 Uiso 1 1 calc R U . . .
C01K C 0.33675(18) 0.50250(19) 0.38831(12) 0.0279(7) Uani 1 1 d . . . . .
H01L H 0.341010 0.449379 0.380463 0.033 Uiso 1 1 calc R U . . .
C01L C 0.46366(18) 0.31402(19) 0.14189(13) 0.0298(7) Uani 1 1 d . . . . .
H01M H 0.504078 0.289372 0.153308 0.036 Uiso 1 1 calc R U . . .
C01M C 0.23557(17) 0.7272(2) 0.11789(13) 0.0292(7) Uani 1 1 d . . . . .
H01N H 0.198134 0.695467 0.126006 0.035 Uiso 1 1 calc R U . . .
C01N C 0.32653(16) 0.65694(18) 0.41416(11) 0.0217(6) Uani 1 1 d . . . . .
H01O H 0.323337 0.709468 0.423784 0.026 Uiso 1 1 calc R U . . .
C01O C 0.82227(17) 0.59504(18) 0.17146(14) 0.0285(7) Uani 1 1 d . . . . .
H01P H 0.867952 0.611552 0.175290 0.034 Uiso 1 1 calc R U . . .
C01P C 0.26996(16) 0.93936(19) 0.20405(12) 0.0249(6) Uani 1 1 d . . . . .
H01Q H 0.273351 0.976491 0.177896 0.030 Uiso 1 1 calc R U . . .
C01Q C 0.34978(18) 0.30611(19) 0.10895(12) 0.0285(7) Uani 1 1 d . . . . .
H01R H 0.312222 0.275843 0.097995 0.034 Uiso 1 1 calc R U . . .
C01R C 0.67931(17) 0.5573(2) 0.42223(12) 0.0294(7) Uani 1 1 d . . . . .
H01S H 0.719289 0.586030 0.416274 0.035 Uiso 1 1 calc R U . . .
C01S C 0.36037(17) 0.62473(19) 0.03769(12) 0.0253(6) Uani 1 1 d . . . . .
H01T H 0.343137 0.660604 0.061278 0.030 Uiso 1 1 calc R U . . .
C01T C 0.38755(15) 0.55514(17) 0.05485(11) 0.0196(6) Uani 1 1 d . . . . .
C01U C 0.27719(17) 0.6048(2) 0.42885(12) 0.0290(7) Uani 1 1 d . . . . .
H01U H 0.239637 0.622021 0.447684 0.035 Uiso 1 1 calc R U . . .
C01V C 0.40870(19) 0.27036(19) 0.12594(13) 0.0312(7) Uani 1 1 d . . . . .
H01V H 0.411345 0.215772 0.126624 0.037 Uiso 1 1 calc R U . . .
C01W C 0.56258(17) 0.53037(18) 0.40332(12) 0.0261(7) Uani 1 1 d . . . . .
H01W H 0.522457 0.540028 0.383988 0.031 Uiso 1 1 calc R U . . .
C01X C 0.52659(17) 0.7077(2) 0.50907(11) 0.0270(7) Uani 1 1 d . . . . .
H01X H 0.535708 0.671720 0.535341 0.032 Uiso 1 1 calc R U . . .
C01Y C 0.56771(17) 0.27112(19) 0.36330(12) 0.0281(7) Uani 1 1 d . . . . .
H01Y H 0.560870 0.220908 0.379265 0.042 Uiso 1 1 calc R U . . .
H H 0.560914 0.312014 0.388178 0.042 Uiso 1 1 calc R U . . .
HA H 0.613903 0.274145 0.350537 0.042 Uiso 1 1 calc R U . . .
C01Z C 0.79279(19) 0.5890(2) 0.12355(14) 0.0340(8) Uani 1 1 d . . . . .
H01Z H 0.818418 0.601894 0.094757 0.041 Uiso 1 1 calc R U . . .
C020 C 0.11717(16) 0.59058(19) 0.23032(14) 0.0296(7) Uani 1 1 d . . . . .
H020 H 0.076656 0.573321 0.214055 0.035 Uiso 1 1 calc R U . . .
C021 C 0.35822(17) 0.6421(2) -0.01346(12) 0.0287(7) Uani 1 1 d . . . . .
H021 H 0.339589 0.689706 -0.024645 0.034 Uiso 1 1 calc R U . . .
C022 C 0.3446(2) 0.8208(2) 0.09351(13) 0.0331(8) Uani 1 1 d . . . . .
H022 H 0.381856 0.852700 0.085419 0.040 Uiso 1 1 calc R U . . .
C023 C 0.5279(2) 0.22157(19) 0.27846(14) 0.0331(8) Uani 1 1 d . . . . .
H02A H 0.574153 0.225795 0.266052 0.050 Uiso 1 1 calc R U . . .
H02B H 0.495533 0.230780 0.250575 0.050 Uiso 1 1 calc R U . . .
H02C H 0.520775 0.169857 0.292159 0.050 Uiso 1 1 calc R U . . .
C024 C 0.76369(19) 0.3058(2) 0.32494(17) 0.0409(10) Uani 1 1 d . . . . .
H024 H 0.781531 0.258474 0.337336 0.049 Uiso 1 1 calc R U . . .
C025 C 0.74596(18) 0.4420(2) 0.33505(14) 0.0355(8) Uani 1 1 d . . . . .
H025 H 0.752761 0.487612 0.354293 0.043 Uiso 1 1 calc R U . . .
C026 C 0.44448(18) 0.2811(2) 0.33787(15) 0.0343(8) Uani 1 1 d . . . . .
H02D H 0.434236 0.231353 0.353351 0.052 Uiso 1 1 calc R U . . .
H02E H 0.413464 0.290048 0.309141 0.052 Uiso 1 1 calc R U . . .
H02F H 0.438951 0.322180 0.362845 0.052 Uiso 1 1 calc R U . . .
C027 C 0.11779(18) 0.6045(2) 0.28163(14) 0.0327(8) Uani 1 1 d . . . . .
H027 H 0.077605 0.598113 0.300351 0.039 Uiso 1 1 calc R U . . .
C028 C 0.70259(19) 0.3778(2) 0.26127(16) 0.0356(8) Uani 1 1 d . . . . .
H028 H 0.678506 0.379306 0.229896 0.043 Uiso 1 1 calc R U . . .
C029 C 0.53337(18) 0.83532(19) 0.47624(13) 0.0284(7) Uani 1 1 d . . . . .
H029 H 0.546116 0.887736 0.480188 0.034 Uiso 1 1 calc R U . . .
C02A C 0.67990(19) 0.4992(2) 0.45875(14) 0.0378(9) Uani 1 1 d . . . . .
H02G H 0.720264 0.488218 0.477483 0.045 Uiso 1 1 calc R U . . .
C02B C 0.56082(18) 0.8832(2) 0.21009(14) 0.0335(8) Uani 1 1 d . . . . .
H02H H 0.588461 0.872292 0.182004 0.040 Uiso 1 1 calc R U . . .
C02C C 0.22980(19) 0.7802(2) 0.07884(14) 0.0346(8) Uani 1 1 d . . . . .
H02I H 0.188139 0.784968 0.060578 0.042 Uiso 1 1 calc R U . . .
C02D C 0.68185(19) 0.8665(2) 0.35557(14) 0.0332(8) Uani 1 1 d . . . . .
H02J H 0.685882 0.908702 0.333021 0.040 Uiso 1 1 calc R U . . .
C02E C 0.70055(18) 0.8747(2) 0.40602(14) 0.0324(8) Uani 1 1 d . . . . .
H02K H 0.717788 0.922565 0.417938 0.039 Uiso 1 1 calc R U . . .
C02F C 0.69427(18) 0.8140(2) 0.43885(13) 0.0326(8) Uani 1 1 d . . . . .
H02L H 0.706378 0.820442 0.473472 0.039 Uiso 1 1 calc R U . . .
C02G C 0.57384(19) 0.9477(2) 0.23953(16) 0.0416(9) Uani 1 1 d . . . . .
H02M H 0.610123 0.981155 0.231428 0.050 Uiso 1 1 calc R U . . .
C02H C 0.41297(19) 0.5041(2) 0.01946(12) 0.0326(8) Uani 1 1 d . . . . .
H02N H 0.432224 0.456614 0.030286 0.039 Uiso 1 1 calc R U . . .
C02I C 0.54486(17) 0.7839(2) 0.51549(12) 0.0271(7) Uani 1 1 d . . . . .
H02O H 0.565021 0.800853 0.546387 0.033 Uiso 1 1 calc R U . . .
C02J C 0.2843(2) 0.82637(19) 0.06621(13) 0.0329(8) Uani 1 1 d . . . . .
H02P H 0.280273 0.861674 0.038930 0.040 Uiso 1 1 calc R U . . .
C02K C 0.38311(19) 0.5904(2) -0.04821(12) 0.0327(8) Uani 1 1 d . . . . .
H02Q H 0.381337 0.602161 -0.083245 0.039 Uiso 1 1 calc R U . . .
C02L C 0.28266(18) 0.5278(2) 0.41613(12) 0.0312(7) Uani 1 1 d . . . . .
H02R H 0.249123 0.492301 0.426556 0.037 Uiso 1 1 calc R U . . .
C02M C 0.5629(2) 0.4735(2) 0.44020(14) 0.0356(8) Uani 1 1 d . . . . .
H02S H 0.522702 0.445356 0.446643 0.043 Uiso 1 1 calc R U . . .
C02N C 0.72692(19) 0.5645(2) 0.11740(12) 0.0339(8) Uani 1 1 d . . . . .
H02T H 0.707178 0.560578 0.084510 0.041 Uiso 1 1 calc R U . . .
C02O C 0.6406(2) 0.7293(3) 0.02919(15) 0.0430(9) Uani 1 1 d . . . . .
H02U H 0.658461 0.766326 0.004882 0.065 Uiso 1 1 calc R U . . .
H02V H 0.642632 0.677354 0.014931 0.065 Uiso 1 1 calc R U . . .
H02W H 0.667837 0.731374 0.060478 0.065 Uiso 1 1 calc R U . . .
C02P C 0.4103(2) 0.5222(2) -0.03174(13) 0.0409(9) Uani 1 1 d . . . . .
H02X H 0.427661 0.486706 -0.055560 0.049 Uiso 1 1 calc R U . . .
C02Q C 0.56739(18) 0.74946(19) 0.04048(12) 0.0271(7) Uani 1 1 d . . . . .
C02R C 0.7297(2) 0.3084(2) 0.27893(18) 0.0429(10) Uani 1 1 d . . . . .
H02Y H 0.724789 0.262968 0.259262 0.051 Uiso 1 1 calc R U . . .
C02T C 0.6216(2) 0.4578(2) 0.46749(14) 0.0388(9) Uani 1 1 d . . . . .
H02Z H 0.621817 0.418404 0.492366 0.047 Uiso 1 1 calc R U . . .
C02U C 0.7714(2) 0.3719(3) 0.35253(17) 0.0482(11) Uani 1 1 d . . . . .
H02 H 0.794662 0.369958 0.384250 0.058 Uiso 1 1 calc R U . . .
C02V C 0.3559(2) 1.0167(3) 0.42797(17) 0.0451(10) Uani 1 1 d . . . . .
C02W C 0.5618(2) 0.8279(2) 0.06541(16) 0.0442(10) Uani 1 1 d . . . . .
H1 H 0.587346 0.827688 0.097507 0.066 Uiso 1 1 calc R U . . .
HB H 0.514123 0.839343 0.071695 0.066 Uiso 1 1 calc R U . . .
HC H 0.580434 0.867290 0.043102 0.066 Uiso 1 1 calc R U . . .
C02X C 0.5219(2) 0.7433(2) -0.00598(13) 0.0403(9) Uani 1 1 d . . . . .
H2 H 0.535589 0.781653 -0.030929 0.061 Uiso 1 1 calc R U . . .
HD H 0.474835 0.752618 0.003390 0.061 Uiso 1 1 calc R U . . .
HE H 0.525848 0.691640 -0.020489 0.061 Uiso 1 1 calc R U . . .
C02Z C 0.3068(2) 1.0199(3) 0.47075(18) 0.0539(12) Uani 1 1 d . . . . .
H3 H 0.331861 1.017755 0.503019 0.081 Uiso 1 1 calc R U . . .
HF H 0.275661 0.976114 0.468311 0.081 Uiso 1 1 calc R U . . .
HG H 0.280970 1.068028 0.468765 0.081 Uiso 1 1 calc R U . . .
O1 O 0.5048(2) 1.07955(16) 0.37791(11) 0.0539(8) Uani 1 1 d . . . . .
H1A H 0.463035 1.081698 0.383322 0.081 Uiso 1 1 calc R U . . .
O2 O 0.30641(17) 0.83201(19) 0.44797(13) 0.0553(8) Uani 1 1 d . . . . .
H2A H 0.322814 0.873489 0.437441 0.083 Uiso 1 1 calc R U . . .
C1 C 0.5360(2) 1.0313(2) 0.41349(16) 0.0436(9) Uani 1 1 d . . . . .
H1B H 0.571847 1.001756 0.397336 0.065 Uiso 1 1 calc R U . . .
H1C H 0.502316 0.995907 0.427179 0.065 Uiso 1 1 calc R U . . .
H1D H 0.555618 1.062419 0.440935 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3320(3) 0.8168(4) 0.49762(19) 0.0722(17) Uani 1 1 d . . . . .
H2B H 0.347496 0.763288 0.499720 0.108 Uiso 1 1 calc R U . . .
H2C H 0.296102 0.825248 0.522050 0.108 Uiso 1 1 calc R U . . .
H2D H 0.370042 0.851412 0.505231 0.108 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
Pd01 Pd02 2.9520(3) . ?
Pd01 Pd03 2.9826(3) . ?
Pd01 S005 2.3244(6) . ?
Pd01 S006 2.3574(7) . ?
Pd01 P009 2.2788(7) . ?
Pd01 C00E 1.982(3) . ?
Pd02 Pd04 2.5917(3) . ?
Pd02 S005 2.3635(6) . ?
Pd02 P007 2.2774(7) . ?
Pd02 P00B 2.3285(7) . ?
Pd03 Pd04 2.9267(3) . ?
Pd03 S005 2.3617(6) . ?
Pd03 S006 2.3342(7) . ?
Pd03 P00C 2.2857(7) . ?
Pd03 C00J 1.981(3) . ?
Pd04 S006 2.3596(6) . ?
Pd04 P008 2.2756(7) . ?
Pd04 P00A 2.3360(7) . ?
P007 C00Q 1.847(3) . ?
P007 C00Y 1.835(3) . ?
P007 C013 1.834(3) . ?
P008 C00H 1.823(3) . ?
P008 C00M 1.824(3) . ?
P008 C00Q 1.827(3) . ?
P009 C00I 1.824(3) . ?
P009 C00V 1.827(3) . ?
P009 C015 1.837(3) . ?
P00A C00L 1.831(3) . ?
P00A C00U 1.823(3) . ?
P00A C00W 1.864(3) . ?
P00B C00K 1.823(3) . ?
P00B C015 1.853(3) . ?
P00B C019 1.822(3) . ?
P00C C00W 1.847(3) . ?
P00C C010 1.816(3) . ?
P00C C01T 1.824(3) . ?
N00D C00E 1.147(4) . ?
N00D C01A 1.472(4) . ?
N00F C00J 1.142(4) . ?
N00F C02Q 1.475(4) . ?
C00H C00N 1.394(4) . ?
C00H C00Z 1.401(4) . ?
C00I C00T 1.400(4) . ?
C00I C016 1.387(4) . ?
C00K C017 1.401(4) . ?
C00K C01I 1.390(4) . ?
C00L C014 1.385(4) . ?
C00L C01M 1.395(4) . ?
C00M C00X 1.396(4) . ?
C00M C01F 1.396(4) . ?
C00N H00N 0.9500 . ?
C00N C01P 1.378(4) . ?
O00O C02V 1.271(6) . ?
O00P C02V 1.257(5) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00R H00R 0.9500 . ?
C00R C00U 1.395(4) . ?
C00R C01D 1.386(4) . ?
C00T H00T 0.9500 . ?
C00T C01O 1.386(4) . ?
C00U C01J 1.396(4) . ?
C00V C025 1.380(5) . ?
C00V C028 1.391(5) . ?
C00W H00C 0.9900 . ?
C00W H00D 0.9900 . ?
C00X H00X 0.9500 . ?
C00X C01E 1.382(5) . ?
C00Y C01C 1.393(4) . ?
C00Y C01G 1.386(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.384(4) . ?
C010 C011 1.402(4) . ?
C010 C01B 1.397(4) . ?
C011 H011 0.9500 . ?
C011 C01Q 1.388(5) . ?
C012 H012 0.9500 . ?
C012 C013 1.395(4) . ?
C012 C01K 1.393(4) . ?
C013 C01N 1.396(4) . ?
C014 H014 0.9500 . ?
C014 C022 1.394(5) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C016 H016 0.9500 . ?
C016 C02N 1.395(5) . ?
C017 H017 0.9500 . ?
C017 C02D 1.381(5) . ?
C018 H018 0.9500 . ?
C018 C01H 1.384(5) . ?
C019 C01R 1.391(4) . ?
C019 C01W 1.383(4) . ?
C01A C01Y 1.522(5) . ?
C01A C023 1.519(5) . ?
C01A C026 1.523(5) . ?
C01B H01C 0.9500 . ?
C01B C01L 1.389(4) . ?
C01C H01D 0.9500 . ?
C01C C029 1.391(4) . ?
C01D H01E 0.9500 . ?
C01D C027 1.394(5) . ?
C01E H01F 0.9500 . ?
C01E C02G 1.392(5) . ?
C01F H01G 0.9500 . ?
C01F C02B 1.383(5) . ?
C01G H01H 0.9500 . ?
C01G C01X 1.397(4) . ?
C01H H01I 0.9500 . ?
C01H C01P 1.385(5) . ?
C01I H01J 0.9500 . ?
C01I C02F 1.390(5) . ?
C01J H01K 0.9500 . ?
C01J C020 1.383(5) . ?
C01K H01L 0.9500 . ?
C01K C02L 1.381(5) . ?
C01L H01M 0.9500 . ?
C01L C01V 1.384(5) . ?
C01M H01N 0.9500 . ?
C01M C02C 1.388(5) . ?
C01N H01O 0.9500 . ?
C01N C01U 1.392(4) . ?
C01O H01P 0.9500 . ?
C01O C01Z 1.390(5) . ?
C01P H01Q 0.9500 . ?
C01Q H01R 0.9500 . ?
C01Q C01V 1.386(5) . ?
C01R H01S 0.9500 . ?
C01R C02A 1.398(5) . ?
C01S H01T 0.9500 . ?
C01S C01T 1.395(4) . ?
C01S C021 1.388(4) . ?
C01T C02H 1.391(4) . ?
C01U H01U 0.9500 . ?
C01U C02L 1.383(5) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C02M 1.389(5) . ?
C01X H01X 0.9500 . ?
C01X C02I 1.382(5) . ?
C01Y H01Y 0.9800 . ?
C01Y H 0.9800 . ?
C01Y HA 0.9800 . ?
C01Z H01Z 0.9500 . ?
C01Z C02N 1.375(6) . ?
C020 H020 0.9500 . ?
C020 C027 1.380(5) . ?
C021 H021 0.9500 . ?
C021 C02K 1.383(5) . ?
C022 H022 0.9500 . ?
C022 C02J 1.384(5) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C024 H024 0.9500 . ?
C024 C02R 1.381(6) . ?
C024 C02U 1.369(7) . ?
C025 H025 0.9500 . ?
C025 C02U 1.394(5) . ?
C026 H02D 0.9800 . ?
C026 H02E 0.9800 . ?
C026 H02F 0.9800 . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02R 1.396(5) . ?
C029 H029 0.9500 . ?
C029 C02I 1.386(5) . ?
C02A H02G 0.9500 . ?
C02A C02T 1.381(6) . ?
C02B H02H 0.9500 . ?
C02B C02G 1.387(5) . ?
C02C H02I 0.9500 . ?
C02C C02J 1.388(6) . ?
C02D H02J 0.9500 . ?
C02D C02E 1.387(5) . ?
C02E H02K 0.9500 . ?
C02E C02F 1.374(5) . ?
C02F H02L 0.9500 . ?
C02G H02M 0.9500 . ?
C02H H02N 0.9500 . ?
C02H C02P 1.392(5) . ?
C02I H02O 0.9500 . ?
C02J H02P 0.9500 . ?
C02K H02Q 0.9500 . ?
C02K C02P 1.370(5) . ?
C02L H02R 0.9500 . ?
C02M H02S 0.9500 . ?
C02M C02T 1.381(5) . ?
C02N H02T 0.9500 . ?
C02O H02U 0.9800 . ?
C02O H02V 0.9800 . ?
C02O H02W 0.9800 . ?
C02O C02Q 1.522(5) . ?
C02P H02X 0.9500 . ?
C02Q C02W 1.519(5) . ?
C02Q C02X 1.513(5) . ?
C02R H02Y 0.9500 . ?
C02T H02Z 0.9500 . ?
C02U H02 0.9500 . ?
C02V C02Z 1.506(7) . ?
C02W H1 0.9800 . ?
C02W HB 0.9800 . ?
C02W HC 0.9800 . ?
C02X H2 0.9800 . ?
C02X HD 0.9800 . ?
C02X HE 0.9800 . ?
C02Z H3 0.9800 . ?
C02Z HF 0.9800 . ?
C02Z HG 0.9800 . ?
O1 H1A 0.8400 . ?
O1 C1 1.395(5) . ?
O2 H2A 0.8400 . ?
O2 C2 1.424(7) . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?

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
Pd02 Pd01 Pd03 81.583(7) . . ?
S005 Pd01 Pd02 51.563(16) . . ?
S005 Pd01 Pd03 51.025(16) . . ?
S005 Pd01 S006 85.35(2) . . ?
S006 Pd01 Pd02 73.974(16) . . ?
S006 Pd01 Pd03 50.182(16) . . ?
P009 Pd01 Pd02 98.500(19) . . ?
P009 Pd01 Pd03 122.030(19) . . ?
P009 Pd01 S005 83.99(2) . . ?
P009 Pd01 S006 169.30(2) . . ?
C00E Pd01 Pd02 124.56(8) . . ?
C00E Pd01 Pd03 127.94(8) . . ?
C00E Pd01 S005 175.34(9) . . ?
C00E Pd01 S006 91.01(8) . . ?
C00E Pd01 P009 99.59(8) . . ?
Pd04 Pd02 Pd01 88.159(7) . . ?
S005 Pd02 Pd01 50.386(16) . . ?
S005 Pd02 Pd04 80.673(17) . . ?
P007 Pd02 Pd01 138.351(19) . . ?
P007 Pd02 Pd04 84.932(18) . . ?
P007 Pd02 S005 163.04(2) . . ?
P007 Pd02 P00B 103.06(2) . . ?
P00B Pd02 Pd01 81.716(18) . . ?
P00B Pd02 Pd04 169.86(2) . . ?
P00B Pd02 S005 92.29(2) . . ?
Pd04 Pd03 Pd01 81.695(7) . . ?
S005 Pd03 Pd01 49.921(16) . . ?
S005 Pd03 Pd04 73.934(16) . . ?
S006 Pd03 Pd01 50.872(16) . . ?
S006 Pd03 Pd04 51.816(16) . . ?
S006 Pd03 S005 85.03(2) . . ?
P00C Pd03 Pd01 121.52(2) . . ?
P00C Pd03 Pd04 98.929(19) . . ?
P00C Pd03 S005 168.95(3) . . ?
P00C Pd03 S006 83.92(2) . . ?
C00J Pd03 Pd01 128.50(9) . . ?
C00J Pd03 Pd04 124.18(8) . . ?
C00J Pd03 S005 91.65(8) . . ?
C00J Pd03 S006 175.42(8) . . ?
C00J Pd03 P00C 99.37(9) . . ?
Pd02 Pd04 Pd03 89.054(8) . . ?
S006 Pd04 Pd02 81.274(17) . . ?
S006 Pd04 Pd03 51.037(16) . . ?
P008 Pd04 Pd02 82.780(18) . . ?
P008 Pd04 Pd03 133.000(19) . . ?
P008 Pd04 S006 163.49(2) . . ?
P008 Pd04 P00A 105.98(2) . . ?
P00A Pd04 Pd02 171.223(19) . . ?
P00A Pd04 Pd03 84.504(18) . . ?
P00A Pd04 S006 90.03(2) . . ?
Pd01 S005 Pd02 78.05(2) . . ?
Pd01 S005 Pd03 79.05(2) . . ?
Pd03 S005 Pd02 110.28(3) . . ?
Pd01 S006 Pd04 110.05(3) . . ?
Pd03 S006 Pd01 78.95(2) . . ?
Pd03 S006 Pd04 77.15(2) . . ?
C00Q P007 Pd02 110.49(9) . . ?
C00Y P007 Pd02 118.60(9) . . ?
C00Y P007 C00Q 103.43(13) . . ?
C013 P007 Pd02 116.88(10) . . ?
C013 P007 C00Q 102.15(13) . . ?
C013 P007 C00Y 103.28(13) . . ?
C00H P008 Pd04 119.69(9) . . ?
C00H P008 C00M 103.14(13) . . ?
C00H P008 C00Q 102.69(13) . . ?
C00M P008 Pd04 115.91(9) . . ?
C00M P008 C00Q 104.64(14) . . ?
C00Q P008 Pd04 109.07(10) . . ?
C00I P009 Pd01 115.94(10) . . ?
C00I P009 C00V 103.41(13) . . ?
C00I P009 C015 102.22(13) . . ?
C00V P009 Pd01 115.16(10) . . ?
C00V P009 C015 109.76(14) . . ?
C015 P009 Pd01 109.44(9) . . ?
C00L P00A Pd04 116.08(10) . . ?
C00L P00A C00W 101.28(13) . . ?
C00U P00A Pd04 112.68(10) . . ?
C00U P00A C00L 108.23(14) . . ?
C00U P00A C00W 100.40(13) . . ?
C00W P00A Pd04 116.48(9) . . ?
C00K P00B Pd02 112.59(10) . . ?
C00K P00B C015 100.91(13) . . ?
C015 P00B Pd02 115.21(9) . . ?
C019 P00B Pd02 117.29(10) . . ?
C019 P00B C00K 107.21(14) . . ?
C019 P00B C015 101.85(13) . . ?
C00W P00C Pd03 110.37(9) . . ?
C010 P00C Pd03 114.21(10) . . ?
C010 P00C C00W 104.17(13) . . ?
C010 P00C C01T 102.96(13) . . ?
C01T P00C Pd03 116.76(10) . . ?
C01T P00C C00W 107.34(13) . . ?
C00E N00D C01A 179.2(3) . . ?
N00D C00E Pd01 176.3(3) . . ?
C00J N00F C02Q 174.5(3) . . ?
C00N C00H P008 120.3(2) . . ?
C00N C00H C00Z 118.7(3) . . ?
C00Z C00H P008 120.9(2) . . ?
C00T C00I P009 118.8(2) . . ?
C016 C00I P009 121.2(2) . . ?
C016 C00I C00T 119.9(3) . . ?
N00F C00J Pd03 175.0(3) . . ?
C017 C00K P00B 116.7(2) . . ?
C01I C00K P00B 123.9(2) . . ?
C01I C00K C017 119.3(3) . . ?
C014 C00L P00A 117.5(2) . . ?
C014 C00L C01M 119.1(3) . . ?
C01M C00L P00A 123.1(2) . . ?
C00X C00M P008 121.5(2) . . ?
C01F C00M P008 119.0(2) . . ?
C01F C00M C00X 119.5(3) . . ?
C00H C00N H00N 119.7 . . ?
C01P C00N C00H 120.5(3) . . ?
C01P C00N H00N 119.7 . . ?
P007 C00Q H00A 110.5 . . ?
P007 C00Q H00B 110.5 . . ?
P008 C00Q P007 106.12(14) . . ?
P008 C00Q H00A 110.5 . . ?
P008 C00Q H00B 110.5 . . ?
H00A C00Q H00B 108.7 . . ?
C00U C00R H00R 119.7 . . ?
C01D C00R H00R 119.7 . . ?
C01D C00R C00U 120.5(3) . . ?
C00I C00T H00T 120.2 . . ?
C01O C00T C00I 119.7(3) . . ?
C01O C00T H00T 120.2 . . ?
C00R C00U P00A 117.6(2) . . ?
C00R C00U C01J 119.2(3) . . ?
C01J C00U P00A 123.1(2) . . ?
C025 C00V P009 124.7(3) . . ?
C025 C00V C028 119.6(3) . . ?
C028 C00V P009 115.7(2) . . ?
P00A C00W H00C 108.2 . . ?
P00A C00W H00D 108.2 . . ?
P00C C00W P00A 116.53(15) . . ?
P00C C00W H00C 108.2 . . ?
P00C C00W H00D 108.2 . . ?
H00C C00W H00D 107.3 . . ?
C00M C00X H00X 119.8 . . ?
C01E C00X C00M 120.3(3) . . ?
C01E C00X H00X 119.8 . . ?
C01C C00Y P007 120.4(2) . . ?
C01G C00Y P007 120.4(2) . . ?
C01G C00Y C01C 119.1(3) . . ?
C00H C00Z H00Z 119.7 . . ?
C018 C00Z C00H 120.6(3) . . ?
C018 C00Z H00Z 119.7 . . ?
C011 C010 P00C 120.5(2) . . ?
C01B C010 P00C 120.1(2) . . ?
C01B C010 C011 119.4(3) . . ?
C010 C011 H011 120.1 . . ?
C01Q C011 C010 119.7(3) . . ?
C01Q C011 H011 120.1 . . ?
C013 C012 H012 120.0 . . ?
C01K C012 H012 120.0 . . ?
C01K C012 C013 120.0(3) . . ?
C012 C013 P007 121.0(2) . . ?
C012 C013 C01N 119.5(3) . . ?
C01N C013 P007 119.5(2) . . ?
C00L C014 H014 119.5 . . ?
C00L C014 C022 121.1(3) . . ?
C022 C014 H014 119.5 . . ?
P009 C015 P00B 114.88(15) . . ?
P009 C015 H01A 108.5 . . ?
P009 C015 H01B 108.5 . . ?
P00B C015 H01A 108.5 . . ?
P00B C015 H01B 108.5 . . ?
H01A C015 H01B 107.5 . . ?
C00I C016 H016 120.0 . . ?
C00I C016 C02N 120.0(3) . . ?
C02N C016 H016 120.0 . . ?
C00K C017 H017 119.8 . . ?
C02D C017 C00K 120.4(3) . . ?
C02D C017 H017 119.8 . . ?
C00Z C018 H018 120.1 . . ?
C00Z C018 C01H 119.8(3) . . ?
C01H C018 H018 120.1 . . ?
C01R C019 P00B 122.0(2) . . ?
C01W C019 P00B 118.5(2) . . ?
C01W C019 C01R 119.4(3) . . ?
N00D C01A C01Y 107.1(3) . . ?
N00D C01A C023 106.7(3) . . ?
N00D C01A C026 107.3(3) . . ?
C01Y C01A C026 111.6(3) . . ?
C023 C01A C01Y 111.8(3) . . ?
C023 C01A C026 112.0(3) . . ?
C010 C01B H01C 119.9 . . ?
C01L C01B C010 120.2(3) . . ?
C01L C01B H01C 119.9 . . ?
C00Y C01C H01D 119.8 . . ?
C029 C01C C00Y 120.3(3) . . ?
C029 C01C H01D 119.8 . . ?
C00R C01D H01E 120.1 . . ?
C00R C01D C027 119.7(3) . . ?
C027 C01D H01E 120.1 . . ?
C00X C01E H01F 120.1 . . ?
C00X C01E C02G 119.9(3) . . ?
C02G C01E H01F 120.1 . . ?
C00M C01F H01G 120.0 . . ?
C02B C01F C00M 120.0(3) . . ?
C02B C01F H01G 120.0 . . ?
C00Y C01G H01H 119.9 . . ?
C00Y C01G C01X 120.2(3) . . ?
C01X C01G H01H 119.9 . . ?
C018 C01H H01I 119.9 . . ?
C018 C01H C01P 120.2(3) . . ?
C01P C01H H01I 119.9 . . ?
C00K C01I H01J 120.1 . . ?
C02F C01I C00K 119.8(3) . . ?
C02F C01I H01J 120.1 . . ?
C00U C01J H01K 120.1 . . ?
C020 C01J C00U 119.8(3) . . ?
C020 C01J H01K 120.1 . . ?
C012 C01K H01L 119.9 . . ?
C02L C01K C012 120.2(3) . . ?
C02L C01K H01L 119.9 . . ?
C01B C01L H01M 120.0 . . ?
C01V C01L C01B 120.1(3) . . ?
C01V C01L H01M 120.0 . . ?
C00L C01M H01N 120.0 . . ?
C02C C01M C00L 119.9(3) . . ?
C02C C01M H01N 120.0 . . ?
C013 C01N H01O 120.0 . . ?
C01U C01N C013 119.9(3) . . ?
C01U C01N H01O 120.0 . . ?
C00T C01O H01P 120.0 . . ?
C00T C01O C01Z 119.9(3) . . ?
C01Z C01O H01P 120.0 . . ?
C00N C01P C01H 120.3(3) . . ?
C00N C01P H01Q 119.9 . . ?
C01H C01P H01Q 119.9 . . ?
C011 C01Q H01R 119.8 . . ?
C01V C01Q C011 120.4(3) . . ?
C01V C01Q H01R 119.8 . . ?
C019 C01R H01S 119.9 . . ?
C019 C01R C02A 120.2(3) . . ?
C02A C01R H01S 119.9 . . ?
C01T C01S H01T 119.6 . . ?
C021 C01S H01T 119.6 . . ?
C021 C01S C01T 120.7(3) . . ?
C01S C01T P00C 121.0(2) . . ?
C02H C01T P00C 120.4(2) . . ?
C02H C01T C01S 118.3(3) . . ?
C01N C01U H01U 119.9 . . ?
C02L C01U C01N 120.2(3) . . ?
C02L C01U H01U 119.9 . . ?
C01L C01V C01Q 120.1(3) . . ?
C01L C01V H01V 119.9 . . ?
C01Q C01V H01V 119.9 . . ?
C019 C01W H01W 119.8 . . ?
C019 C01W C02M 120.4(3) . . ?
C02M C01W H01W 119.8 . . ?
C01G C01X H01X 119.7 . . ?
C02I C01X C01G 120.7(3) . . ?
C02I C01X H01X 119.7 . . ?
C01A C01Y H01Y 109.5 . . ?
C01A C01Y H 109.5 . . ?
C01A C01Y HA 109.5 . . ?
H01Y C01Y H 109.5 . . ?
H01Y C01Y HA 109.5 . . ?
H C01Y HA 109.5 . . ?
C01O C01Z H01Z 119.7 . . ?
C02N C01Z C01O 120.7(3) . . ?
C02N C01Z H01Z 119.7 . . ?
C01J C020 H020 119.6 . . ?
C027 C020 C01J 120.9(3) . . ?
C027 C020 H020 119.6 . . ?
C01S C021 H021 119.9 . . ?
C02K C021 C01S 120.2(3) . . ?
C02K C021 H021 119.9 . . ?
C014 C022 H022 120.2 . . ?
C02J C022 C014 119.6(3) . . ?
C02J C022 H022 120.2 . . ?
C01A C023 H02A 109.5 . . ?
C01A C023 H02B 109.5 . . ?
C01A C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C02R C024 H024 120.3 . . ?
C02U C024 H024 120.3 . . ?
C02U C024 C02R 119.4(3) . . ?
C00V C025 H025 120.3 . . ?
C00V C025 C02U 119.5(4) . . ?
C02U C025 H025 120.3 . . ?
C01A C026 H02D 109.5 . . ?
C01A C026 H02E 109.5 . . ?
C01A C026 H02F 109.5 . . ?
H02D C026 H02E 109.5 . . ?
H02D C026 H02F 109.5 . . ?
H02E C026 H02F 109.5 . . ?
C01D C027 H027 120.1 . . ?
C020 C027 C01D 119.7(3) . . ?
C020 C027 H027 120.1 . . ?
C00V C028 H028 120.0 . . ?
C00V C028 C02R 120.1(4) . . ?
C02R C028 H028 120.0 . . ?
C01C C029 H029 119.7 . . ?
C02I C029 C01C 120.6(3) . . ?
C02I C029 H029 119.7 . . ?
C01R C02A H02G 120.1 . . ?
C02T C02A C01R 119.7(3) . . ?
C02T C02A H02G 120.1 . . ?
C01F C02B H02H 119.9 . . ?
C01F C02B C02G 120.3(3) . . ?
C02G C02B H02H 119.9 . . ?
C01M C02C H02I 119.7 . . ?
C02J C02C C01M 120.7(3) . . ?
C02J C02C H02I 119.7 . . ?
C017 C02D H02J 120.1 . . ?
C017 C02D C02E 119.7(3) . . ?
C02E C02D H02J 120.1 . . ?
C02D C02E H02K 119.8 . . ?
C02F C02E C02D 120.3(3) . . ?
C02F C02E H02K 119.8 . . ?
C01I C02F H02L 119.7 . . ?
C02E C02F C01I 120.5(3) . . ?
C02E C02F H02L 119.7 . . ?
C01E C02G H02M 120.0 . . ?
C02B C02G C01E 120.0(3) . . ?
C02B C02G H02M 120.0 . . ?
C01T C02H H02N 119.8 . . ?
C01T C02H C02P 120.4(3) . . ?
C02P C02H H02N 119.8 . . ?
C01X C02I C029 119.1(3) . . ?
C01X C02I H02O 120.4 . . ?
C029 C02I H02O 120.4 . . ?
C022 C02J C02C 119.7(3) . . ?
C022 C02J H02P 120.1 . . ?
C02C C02J H02P 120.1 . . ?
C021 C02K H02Q 120.3 . . ?
C02P C02K C021 119.5(3) . . ?
C02P C02K H02Q 120.3 . . ?
C01K C02L C01U 120.2(3) . . ?
C01K C02L H02R 119.9 . . ?
C01U C02L H02R 119.9 . . ?
C01W C02M H02S 120.0 . . ?
C02T C02M C01W 120.0(3) . . ?
C02T C02M H02S 120.0 . . ?
C016 C02N H02T 120.1 . . ?
C01Z C02N C016 119.8(3) . . ?
C01Z C02N H02T 120.1 . . ?
H02U C02O H02V 109.5 . . ?
H02U C02O H02W 109.5 . . ?
H02V C02O H02W 109.5 . . ?
C02Q C02O H02U 109.5 . . ?
C02Q C02O H02V 109.5 . . ?
C02Q C02O H02W 109.5 . . ?
C02H C02P H02X 119.6 . . ?
C02K C02P C02H 120.8(3) . . ?
C02K C02P H02X 119.6 . . ?
N00F C02Q C02O 107.8(3) . . ?
N00F C02Q C02W 106.3(3) . . ?
N00F C02Q C02X 107.1(3) . . ?
C02W C02Q C02O 111.6(3) . . ?
C02X C02Q C02O 112.0(3) . . ?
C02X C02Q C02W 111.7(3) . . ?
C024 C02R C028 120.1(4) . . ?
C024 C02R H02Y 120.0 . . ?
C028 C02R H02Y 120.0 . . ?
C02A C02T C02M 120.2(3) . . ?
C02A C02T H02Z 119.9 . . ?
C02M C02T H02Z 119.9 . . ?
C024 C02U C025 121.4(4) . . ?
C024 C02U H02 119.3 . . ?
C025 C02U H02 119.3 . . ?
O00O C02V C02Z 117.7(4) . . ?
O00P C02V O00O 123.2(5) . . ?
O00P C02V C02Z 119.1(4) . . ?
C02Q C02W H1 109.5 . . ?
C02Q C02W HB 109.5 . . ?
C02Q C02W HC 109.5 . . ?
H1 C02W HB 109.5 . . ?
H1 C02W HC 109.5 . . ?
HB C02W HC 109.5 . . ?
C02Q C02X H2 109.5 . . ?
C02Q C02X HD 109.5 . . ?
C02Q C02X HE 109.5 . . ?
H2 C02X HD 109.5 . . ?
H2 C02X HE 109.5 . . ?
HD C02X HE 109.5 . . ?
C02V C02Z H3 109.5 . . ?
C02V C02Z HF 109.5 . . ?
C02V C02Z HG 109.5 . . ?
H3 C02Z HF 109.5 . . ?
H3 C02Z HG 109.5 . . ?
HF C02Z HG 109.5 . . ?
C1 O1 H1A 109.5 . . ?
C2 O2 H2A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
O1 C1 H1D 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
O2 C2 H2D 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 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
Pd01 P009 C00I C00T 164.76(19) . . . . ?
Pd01 P009 C00I C016 -13.6(3) . . . . ?
Pd01 P009 C00V C025 -118.7(3) . . . . ?
Pd01 P009 C00V C028 58.4(3) . . . . ?
Pd01 P009 C015 P00B 22.48(17) . . . . ?
Pd02 P007 C00Q P008 17.25(17) . . . . ?
Pd02 P007 C00Y C01C 84.8(3) . . . . ?
Pd02 P007 C00Y C01G -91.6(2) . . . . ?
Pd02 P007 C013 C012 15.1(3) . . . . ?
Pd02 P007 C013 C01N -164.46(19) . . . . ?
Pd02 P00B C00K C017 -51.7(3) . . . . ?
Pd02 P00B C00K C01I 124.7(3) . . . . ?
Pd02 P00B C015 P009 -51.10(18) . . . . ?
Pd02 P00B C019 C01R -179.8(2) . . . . ?
Pd02 P00B C019 C01W 3.4(3) . . . . ?
Pd03 P00C C00W P00A 19.55(18) . . . . ?
Pd03 P00C C010 C011 168.3(2) . . . . ?
Pd03 P00C C010 C01B -12.5(3) . . . . ?
Pd03 P00C C01T C01S -75.6(3) . . . . ?
Pd03 P00C C01T C02H 99.0(3) . . . . ?
Pd04 P008 C00H C00N -100.7(2) . . . . ?
Pd04 P008 C00H C00Z 75.3(2) . . . . ?
Pd04 P008 C00M C00X -157.0(2) . . . . ?
Pd04 P008 C00M C01F 24.5(3) . . . . ?
Pd04 P008 C00Q P007 32.70(16) . . . . ?
Pd04 P00A C00L C014 21.7(3) . . . . ?
Pd04 P00A C00L C01M -165.2(2) . . . . ?
Pd04 P00A C00U C00R 9.3(3) . . . . ?
Pd04 P00A C00U C01J -168.1(2) . . . . ?
Pd04 P00A C00W P00C -41.78(19) . . . . ?
P007 C00Y C01C C029 -178.7(3) . . . . ?
P007 C00Y C01G C01X 177.1(2) . . . . ?
P007 C013 C01N C01U 179.1(2) . . . . ?
P008 C00H C00N C01P 175.4(2) . . . . ?
P008 C00H C00Z C018 -176.2(2) . . . . ?
P008 C00M C00X C01E -179.3(3) . . . . ?
P008 C00M C01F C02B 178.6(3) . . . . ?
P009 C00I C00T C01O -178.6(2) . . . . ?
P009 C00I C016 C02N 177.9(2) . . . . ?
P009 C00V C025 C02U 175.5(3) . . . . ?
P009 C00V C028 C02R -177.1(3) . . . . ?
P00A C00L C014 C022 172.4(3) . . . . ?
P00A C00L C01M C02C -172.5(3) . . . . ?
P00A C00U C01J C020 -179.4(2) . . . . ?
P00B C00K C017 C02D 178.7(3) . . . . ?
P00B C00K C01I C02F -177.8(3) . . . . ?
P00B C019 C01R C02A -177.2(3) . . . . ?
P00B C019 C01W C02M 178.4(3) . . . . ?
P00C C010 C011 C01Q 179.2(2) . . . . ?
P00C C010 C01B C01L -178.9(2) . . . . ?
P00C C01T C02H C02P -175.6(3) . . . . ?
C00H P008 C00M C00X 70.3(3) . . . . ?
C00H P008 C00M C01F -108.2(2) . . . . ?
C00H P008 C00Q P007 160.65(14) . . . . ?
C00H C00N C01P C01H 0.6(5) . . . . ?
C00H C00Z C018 C01H 1.0(5) . . . . ?
C00I P009 C00V C025 113.8(3) . . . . ?
C00I P009 C00V C028 -69.1(3) . . . . ?
C00I P009 C015 P00B 145.92(16) . . . . ?
C00I C00T C01O C01Z 0.7(5) . . . . ?
C00I C016 C02N C01Z 0.6(5) . . . . ?
C00K P00B C015 P009 -172.64(16) . . . . ?
C00K P00B C019 C01R -52.1(3) . . . . ?
C00K P00B C019 C01W 131.2(3) . . . . ?
C00K C017 C02D C02E -1.2(6) . . . . ?
C00K C01I C02F C02E -0.2(5) . . . . ?
C00L P00A C00U C00R -120.4(2) . . . . ?
C00L P00A C00U C01J 62.2(3) . . . . ?
C00L P00A C00W P00C 85.10(18) . . . . ?
C00L C014 C022 C02J 0.3(5) . . . . ?
C00L C01M C02C C02J 0.7(5) . . . . ?
C00M P008 C00H C00N 29.8(3) . . . . ?
C00M P008 C00H C00Z -154.2(2) . . . . ?
C00M P008 C00Q P007 -91.91(16) . . . . ?
C00M C00X C01E C02G 1.3(5) . . . . ?
C00M C01F C02B C02G 0.1(6) . . . . ?
C00N C00H C00Z C018 -0.2(4) . . . . ?
C00Q P007 C00Y C01C -37.9(3) . . . . ?
C00Q P007 C00Y C01G 145.7(2) . . . . ?
C00Q P007 C013 C012 135.8(2) . . . . ?
C00Q P007 C013 C01N -43.8(3) . . . . ?
C00Q P008 C00H C00N 138.4(2) . . . . ?
C00Q P008 C00H C00Z -45.6(3) . . . . ?
C00Q P008 C00M C00X -36.8(3) . . . . ?
C00Q P008 C00M C01F 144.7(2) . . . . ?
C00R C00U C01J C020 3.3(5) . . . . ?
C00R C01D C027 C020 1.9(5) . . . . ?
C00T C00I C016 C02N -0.4(5) . . . . ?
C00T C01O C01Z C02N -0.6(5) . . . . ?
C00U P00A C00L C014 149.5(2) . . . . ?
C00U P00A C00L C01M -37.4(3) . . . . ?
C00U P00A C00W P00C -163.74(16) . . . . ?
C00U C00R C01D C027 0.5(5) . . . . ?
C00U C01J C020 C027 -0.9(5) . . . . ?
C00V P009 C00I C00T -68.2(3) . . . . ?
C00V P009 C00I C016 113.4(3) . . . . ?
C00V P009 C015 P00B -104.82(17) . . . . ?
C00V C025 C02U C024 1.6(6) . . . . ?
C00V C028 C02R C024 1.2(6) . . . . ?
C00W P00A C00L C014 -105.4(2) . . . . ?
C00W P00A C00L C01M 67.7(3) . . . . ?
C00W P00A C00U C00R 133.9(2) . . . . ?
C00W P00A C00U C01J -43.5(3) . . . . ?
C00W P00C C010 C011 47.8(3) . . . . ?
C00W P00C C010 C01B -133.0(2) . . . . ?
C00W P00C C01T C01S 48.8(3) . . . . ?
C00W P00C C01T C02H -136.5(3) . . . . ?
C00X C00M C01F C02B 0.0(5) . . . . ?
C00X C01E C02G C02B -1.2(6) . . . . ?
C00Y P007 C00Q P008 145.17(14) . . . . ?
C00Y P007 C013 C012 -117.0(2) . . . . ?
C00Y P007 C013 C01N 63.4(2) . . . . ?
C00Y C01C C029 C02I 1.7(5) . . . . ?
C00Y C01G C01X C02I 1.5(5) . . . . ?
C00Z C00H C00N C01P -0.6(4) . . . . ?
C00Z C018 C01H C01P -1.0(5) . . . . ?
C010 P00C C00W P00A 142.56(16) . . . . ?
C010 P00C C01T C01S 158.4(3) . . . . ?
C010 P00C C01T C02H -26.9(3) . . . . ?
C010 C011 C01Q C01V -0.1(5) . . . . ?
C010 C01B C01L C01V -0.5(5) . . . . ?
C011 C010 C01B C01L 0.3(4) . . . . ?
C011 C01Q C01V C01L -0.1(5) . . . . ?
C012 C013 C01N C01U -0.5(4) . . . . ?
C012 C01K C02L C01U -1.8(5) . . . . ?
C013 P007 C00Q P008 -107.80(15) . . . . ?
C013 P007 C00Y C01C -144.1(2) . . . . ?
C013 P007 C00Y C01G 39.6(3) . . . . ?
C013 C012 C01K C02L 3.1(5) . . . . ?
C013 C01N C01U C02L 1.8(5) . . . . ?
C014 C00L C01M C02C 0.5(5) . . . . ?
C014 C022 C02J C02C 1.0(5) . . . . ?
C015 P009 C00I C00T 45.8(3) . . . . ?
C015 P009 C00I C016 -132.6(3) . . . . ?
C015 P009 C00V C025 5.3(3) . . . . ?
C015 P009 C00V C028 -177.6(2) . . . . ?
C015 P00B C00K C017 71.7(3) . . . . ?
C015 P00B C00K C01I -112.0(3) . . . . ?
C015 P00B C019 C01R 53.4(3) . . . . ?
C015 P00B C019 C01W -123.3(3) . . . . ?
C016 C00I C00T C01O -0.2(4) . . . . ?
C017 C00K C01I C02F -1.6(5) . . . . ?
C017 C02D C02E C02F -0.5(6) . . . . ?
C018 C01H C01P C00N 0.2(5) . . . . ?
C019 P00B C00K C017 177.9(2) . . . . ?
C019 P00B C00K C01I -5.8(3) . . . . ?
C019 P00B C015 P009 76.97(18) . . . . ?
C019 C01R C02A C02T -0.4(6) . . . . ?
C019 C01W C02M C02T -1.7(6) . . . . ?
C01B C010 C011 C01Q 0.0(4) . . . . ?
C01B C01L C01V C01Q 0.4(5) . . . . ?
C01C C00Y C01G C01X 0.7(5) . . . . ?
C01C C029 C02I C01X 0.5(5) . . . . ?
C01D C00R C00U P00A 179.4(3) . . . . ?
C01D C00R C00U C01J -3.1(5) . . . . ?
C01F C00M C00X C01E -0.7(5) . . . . ?
C01F C02B C02G C01E 0.5(6) . . . . ?
C01G C00Y C01C C029 -2.3(5) . . . . ?
C01G C01X C02I C029 -2.2(5) . . . . ?
C01I C00K C017 C02D 2.2(5) . . . . ?
C01J C020 C027 C01D -1.7(5) . . . . ?
C01K C012 C013 P007 178.5(2) . . . . ?
C01K C012 C013 C01N -1.9(4) . . . . ?
C01M C00L C014 C022 -1.0(5) . . . . ?
C01M C02C C02J C022 -1.5(5) . . . . ?
C01N C01U C02L C01K -0.7(5) . . . . ?
C01O C01Z C02N C016 -0.1(5) . . . . ?
C01R C019 C01W C02M 1.5(5) . . . . ?
C01R C02A C02T C02M 0.2(6) . . . . ?
C01S C01T C02H C02P -0.8(5) . . . . ?
C01S C021 C02K C02P -0.5(6) . . . . ?
C01T P00C C00W P00A -108.70(17) . . . . ?
C01T P00C C010 C011 -64.1(3) . . . . ?
C01T P00C C010 C01B 115.1(2) . . . . ?
C01T C01S C021 C02K 0.0(5) . . . . ?
C01T C02H C02P C02K 0.3(6) . . . . ?
C01W C019 C01R C02A -0.5(5) . . . . ?
C01W C02M C02T C02A 0.9(6) . . . . ?
C021 C01S C01T P00C 175.4(3) . . . . ?
C021 C01S C01T C02H 0.6(5) . . . . ?
C021 C02K C02P C02H 0.3(6) . . . . ?
C025 C00V C028 C02R 0.1(5) . . . . ?
C028 C00V C025 C02U -1.5(5) . . . . ?
C02D C02E C02F C01I 1.2(6) . . . . ?
C02R C024 C02U C025 -0.3(6) . . . . ?
C02U C024 C02R C028 -1.1(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 480 151 ' '
2 0.224 0.173 0.956 12 0 ' '
3 0.000 0.500 0.500 480 151 ' '
4 0.724 0.326 0.456 11 0 ' '
5 0.276 0.673 0.544 12 0 ' '
6 0.776 0.827 0.044 12 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.694
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_dhw-10-220514-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2343118'
loop_
_audit_author_name
_audit_author_address
'Hongwen Deng'
;Xiamen University
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C85 H84 N2 P6 Pd4 S2, 2(C20 H12 O4 P), 6(C H4 O), H2 O'
_chemical_formula_sum            'C131 H134 N2 O15 P8 Pd4 S2'
_chemical_formula_weight         2713.87
_chemical_absolute_configuration rmad
_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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.89913(7)
_cell_length_b                   17.52003(7)
_cell_length_c                   20.32819(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.7876(4)
_cell_angle_gamma                90
_cell_volume                     6070.04(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    84672
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.8260
_cell_measurement_theta_min      3.8280
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.244
_exptl_absorpt_coefficient_mu    6.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            113847
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.786
_diffrn_reflns_theta_min         3.403
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -18.00   1.00    1.00    --  -41.94 -37.00  30.00   98
  2  ω   -116.00 -18.00   1.00    1.00    --  -41.94 -37.00 120.00   98
  3  ω   -116.00 -18.00   1.00    1.00    --  -41.94 -37.00 -60.00   98
  4  ω   -114.00 -14.00   1.00    1.00    --  -41.94 -57.00 -90.00  100
  5  ω    -87.00  -6.00   1.00    1.00    --  -41.94 125.00 120.00   81
  6  ω   -114.00 -14.00   1.00    1.00    --  -41.94 -57.00 -60.00  100
  7  ω      6.00  83.00   1.00    1.00    --   41.94 -99.00 -90.00   77
  8  ω      9.00  42.00   1.00    1.00    --   41.94  80.00 -63.55   33
  9  ω     77.00 178.00   1.00    1.00    --  106.88  65.00 -78.76  101
 10  ω     76.00 178.00   1.00    1.00    --  106.88  69.00-118.84  102
 11  ω     77.00 178.00   1.00    1.00    --  106.88  63.00 -39.33  101
 12  ω     78.00 178.00   1.00    1.00    --  106.88  59.00 -96.49  100
 13  ω     77.00 178.00   1.00    1.00    --  106.88  66.00-101.42  101
 14  ω     78.00 178.00   1.00    1.00    --  106.88  60.00 -47.48  100
 15  ω     78.00 178.00   1.00    1.00    --  106.88  60.00-114.93  100
 16  ω     76.00 178.00   1.00    1.00    --  106.88  68.00 -75.67  102
 17  ω     80.00 178.00   1.00    1.00    --  106.88  48.00 -79.26   98
 18  ω     78.00 178.00   1.00    1.00    --  106.88  59.00 -51.28  100
 19  ω     78.00 178.00   1.00    1.00    --  106.88  58.00 -17.29  100
 20  ω     76.00 178.00   1.00    1.00    --  106.88  68.00   5.15  102
 21  ω     76.00 151.00   1.00    1.00    --  106.88  70.00 -26.67   75
 22  ω     76.00 103.00   1.00    1.00    --  106.88  69.00 -46.53   27
 23  ω     24.00 106.00   1.00    1.00    --  106.88 -94.00   0.00   82
 24  ω     77.00 102.00   1.00    1.00    --  106.88  69.00  -0.54   25
 25  ω     59.00 106.00   1.00    1.00    --  106.88 -94.00  90.00   47
 26  ω     83.00 143.00   1.00    1.00    --  106.88  48.00   3.47   60
 27  ω     97.00 123.00   1.00    1.00    --  106.88 125.00  90.00   26
 28  ω    149.00 175.00   1.00    1.00    --  106.88 125.00  90.00   26
 29  ω    103.00 166.00   1.00    1.00    --  106.88  77.00 150.00   63
 30  ω     77.00 102.00   1.00    1.00    --  106.88  68.00  -3.93   25
 31  ω    105.00 135.00   1.00    1.00    --  106.88  77.00  30.00   30
 32  ω     76.00 102.00   1.00    1.00    --  106.88  69.00 -93.58   26
 33  ω     79.00 104.00   1.00    1.00    --  106.88  59.00  -0.93   25
 34  ω     78.00 105.00   1.00    1.00    --  106.88  61.00 -30.00   27
 35  ω     78.00 104.00   1.00    1.00    --  106.88  61.00 -60.00   26
 36  ω     76.00 102.00   1.00    1.00    --  106.88  68.00 -49.52   26
 37  ω     34.00 132.00   1.00    1.00    --  106.88 -45.00   0.00   98
 38  ω     79.00 104.00   1.00    1.00    --  106.88  61.00 -90.00   25
 39  ω     80.00 107.00   1.00    1.00    --  106.88  57.00-118.65   27
 40  ω    129.00 155.00   1.00    1.00    --  106.88  57.00-118.65   26
 41  ω     78.00 106.00   1.00    1.00    --  106.88  60.00-105.37   28
 42  ω     79.00 104.00   1.00    1.00    --  106.88  61.00   0.00   25
 43  ω     82.00 176.00   1.00    1.00    --  106.88  45.00 -60.00   94
 44  ω     82.00 163.00   1.00    1.00    --  106.88  43.00  16.21   81
;
_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      0.0375209000
_diffrn_orient_matrix_UB_12      0.0201185000
_diffrn_orient_matrix_UB_13      0.0768519000
_diffrn_orient_matrix_UB_21      0.0811181000
_diffrn_orient_matrix_UB_22      -0.0231551000
_diffrn_orient_matrix_UB_23      -0.0050599000
_diffrn_orient_matrix_UB_31      0.0135831000
_diffrn_orient_matrix_UB_32      0.0823586000
_diffrn_orient_matrix_UB_33      -0.0201900000
_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         0.861
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                22956
_reflns_number_total             23470
_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.
 
 _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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 10284 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1480
_refine_ls_number_reflns         23470
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.035
_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)+(0.0512P)²+5.6192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1-O03Y
 2 with sigma of 0.01
 H7-O042
 1.96 with sigma of 0.02
 H6A-O7
 2.3 with sigma of 0.02
 H6B-O7
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O7) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O03Y) \\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(O042) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4.a Free rotating group:
 O6(H6A,H6B)
4.b Secondary CH2 refined with riding coordinates:
 C01F(H01C,H01D), C01X(H01F,H01G), C02H(H02K,H02L)
4.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C014(H014), C015(H015), C016(H016), C019(H019), C01A(H01A),
 C01B(H01B), C01E(H01E), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L),
 C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C028(H028), C029(H029), C02A(H02D), C02B(H02E), C02E(H02I), C02G(H02J),
 C02I(H02M), C02J(H02N), C02M(H02O), C02Q(H02Q), C02S(H02S), C02T(H02T),
 C02W(H02W), C02X(H02X), C02Z(H02Z), C030(H030), C031(H031), C032(H032),
 C034(H034), C035(H035), C036(H036), C037(H037), C039(H039), C03A(H03I),
 C03C(H03C), C03E(H03E), C03G(H03L), C03H(H03M), C03I(H03O), C03J(H03J),
 C03K(H03K), C03N(H03N), C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S),
 C03T(H03T), C03U(H03U), C03W(H03W), C03X(H03X), C03Z(H03Z), C041(H041),
 C044(H044), C045(H045), C046(H046), C049(H049), C04E(H04G), C04G(H04H)
4.d Idealised Me refined as rotating group:
 C027(H02A,H02B,H02C), C02D(H02F,H02G,H02H), C03D(H03A,H03B,H03D), C03L(H03F,
 H03G,H03H), C04B(H04A,H04B,H04C), C04C(H04D,H04E,H04F), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C1(H1A,H1B,
 H1C)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O2(H2), O4(H4), O5(H5), O1(H1), O7(H7)
;
_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 0.49890(2) 0.22675(2) 0.65528(2) 0.01241(7) Uani 1 1 d . . . . .
Pd02 Pd 0.50061(2) 0.36918(2) 0.80194(2) 0.01339(7) Uani 1 1 d . . . . .
Pd03 Pd 0.41820(2) 0.22612(2) 0.74111(2) 0.01320(7) Uani 1 1 d . . . . .
Pd04 Pd 0.63044(2) 0.29142(2) 0.76643(2) 0.01350(7) Uani 1 1 d . . . . .
P005 P 0.45079(6) 0.10659(7) 0.63094(6) 0.0148(2) Uani 1 1 d . . . . .
P006 P 0.57815(6) 0.24585(7) 0.58444(6) 0.0142(2) Uani 1 1 d . . . . .
P007 P 0.48053(6) 0.36401(7) 0.90708(5) 0.0152(2) Uani 1 1 d . . . . .
S008 S 0.54277(6) 0.24307(6) 0.82304(5) 0.0143(2) Uani 1 1 d . . . . .
P009 P 0.31743(6) 0.19536(7) 0.64563(6) 0.0156(2) Uani 1 1 d . . . . .
S00A S 0.52100(6) 0.35376(6) 0.69380(5) 0.0131(2) Uani 1 1 d . . . . .
P00B P 0.35649(6) 0.24004(7) 0.82618(6) 0.0154(2) Uani 1 1 d . . . . .
P00C P 0.69440(6) 0.34740(7) 0.69711(6) 0.0154(2) Uani 1 1 d . . . . .
P00D P 0.19927(7) 0.18938(8) 1.08681(7) 0.0220(2) Uani 1 1 d . . . . .
P00E P 0.19262(18) 0.77855(18) 0.61119(12) 0.0864(11) Uani 1 1 d . . . . .
O00F O 0.1094(2) 0.2012(2) 1.0854(2) 0.0255(8) Uani 1 1 d . . . . .
O00G O 0.1999(2) 0.2029(2) 1.01502(19) 0.0259(8) Uani 1 1 d . . . . .
O00H O 0.2141(2) 0.1002(2) 1.10775(19) 0.0240(7) Uani 1 1 d . . . . .
O00I O 0.2548(2) 0.2320(3) 1.14400(19) 0.0298(8) Uani 1 1 d . . . . .
C00L C 0.4709(3) 0.0388(3) 0.7032(3) 0.0241(11) Uani 1 1 d . . . . .
C00M C 0.5230(3) 0.2651(3) 0.4948(2) 0.0216(10) Uani 1 1 d . . . . .
C00N C 0.3332(3) 0.1506(3) 0.8611(2) 0.0206(10) Uani 1 1 d . . . . .
N00O N 0.4357(3) 0.5312(3) 0.7527(2) 0.0210(9) Uani 1 1 d . . . . .
N00P N 0.7666(2) 0.1980(3) 0.8679(2) 0.0206(9) Uani 1 1 d . . . . .
C00Q C 0.7024(3) 0.4507(3) 0.7027(2) 0.0188(9) Uani 1 1 d . . . . .
C00R C 0.6404(3) 0.3333(3) 0.9734(3) 0.0238(10) Uani 1 1 d . . . . .
H00R H 0.649499 0.346276 0.931133 0.029 Uiso 1 1 calc R U . . .
C00S C 0.6500(3) 0.1709(3) 0.5872(2) 0.0184(9) Uani 1 1 d . . . . .
C00T C 0.3926(3) 0.5997(3) 0.7208(3) 0.0288(12) Uani 1 1 d . . . . .
C00U C 0.4621(3) 0.4743(3) 0.7747(2) 0.0192(10) Uani 1 1 d . . . . .
O00V O 0.1989(3) 0.8652(4) 0.6420(2) 0.0544(14) Uani 1 1 d . . . . .
C00W C 0.5279(3) -0.0255(3) 0.4660(3) 0.0260(11) Uani 1 1 d . . . . .
H00W H 0.545414 -0.051240 0.432289 0.031 Uiso 1 1 calc R U . . .
C00X C 0.2986(3) 0.1483(3) 0.9142(3) 0.0228(10) Uani 1 1 d . . . . .
H00X H 0.284468 0.194570 0.931751 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.7190(3) 0.2341(3) 0.8306(2) 0.0209(10) Uani 1 1 d . . . . .
C00Z C 0.6764(3) 0.5716(3) 0.7483(3) 0.0268(11) Uani 1 1 d . . . . .
H00Z H 0.655035 0.599938 0.778156 0.032 Uiso 1 1 calc R U . . .
C010 C 0.7021(3) 0.3074(3) 1.0292(3) 0.0300(12) Uani 1 1 d . . . . .
H010 H 0.753126 0.302221 1.024637 0.036 Uiso 1 1 calc R U . . .
C011 C 0.6825(3) 0.1338(3) 0.6503(3) 0.0228(10) Uani 1 1 d . . . . .
H011 H 0.661048 0.142225 0.687078 0.027 Uiso 1 1 calc R U . . .
C012 C 0.3566(3) 0.0829(3) 0.8378(3) 0.0237(10) Uani 1 1 d . . . . .
H012 H 0.381598 0.083795 0.802728 0.028 Uiso 1 1 calc R U . . .
C013 C 0.5655(3) 0.3400(3) 0.9798(2) 0.0198(10) Uani 1 1 d . . . . .
C014 C 0.4251(4) -0.0275(3) 0.6970(3) 0.0333(13) Uani 1 1 d . . . . .
H014 H 0.383037 -0.037184 0.656179 0.040 Uiso 1 1 calc R U . . .
C015 C 0.5322(3) 0.0528(3) 0.7625(3) 0.0284(12) Uani 1 1 d . . . . .
H015 H 0.562847 0.097727 0.766235 0.034 Uiso 1 1 calc R U . . .
C016 C 0.6715(3) 0.4926(3) 0.7472(2) 0.0208(10) Uani 1 1 d . . . . .
H016 H 0.647286 0.466886 0.776472 0.025 Uiso 1 1 calc R U . . .
C018 C 0.4767(3) 0.0511(3) 0.5650(2) 0.0175(9) Uani 1 1 d . . . . .
C019 C 0.6894(3) 0.2892(4) 1.0916(3) 0.0330(12) Uani 1 1 d . . . . .
H019 H 0.731454 0.270486 1.129054 0.040 Uiso 1 1 calc R U . . .
C01A C 0.7458(3) 0.0846(3) 0.6598(3) 0.0261(11) Uani 1 1 d . . . . .
H01A H 0.768419 0.060690 0.703248 0.031 Uiso 1 1 calc R U . . .
C01B C 0.3114(3) 0.3406(3) 0.5869(3) 0.0232(11) Uani 1 1 d . . . . .
H01B H 0.347287 0.355473 0.629971 0.028 Uiso 1 1 calc R U . . .
C01C C 0.4414(3) 0.4499(3) 0.9348(2) 0.0211(10) Uani 1 1 d . . . . .
C01D C 0.2696(3) 0.3011(3) 0.8003(2) 0.0192(9) Uani 1 1 d . . . . .
C01E C 0.2849(3) 0.3938(4) 0.5339(3) 0.0319(13) Uani 1 1 d . . . . .
H01E H 0.302512 0.445197 0.540979 0.038 Uiso 1 1 calc R U . . .
C01F C 0.6419(3) 0.3320(3) 0.6057(2) 0.0179(9) Uani 1 1 d . . . . .
H01C H 0.680957 0.328643 0.580297 0.022 Uiso 1 1 calc R U . . .
H01D H 0.608867 0.377371 0.588130 0.022 Uiso 1 1 calc R U . . .
C01G C 0.7948(3) 0.3152(3) 0.7135(3) 0.0193(10) Uani 1 1 d . . . . .
C01H C 0.4424(3) 0.2530(3) 0.4751(3) 0.0280(11) Uani 1 1 d . . . . .
H01H H 0.418543 0.235733 0.508282 0.034 Uiso 1 1 calc R U . . .
C01I C 0.6795(3) 0.1551(3) 0.5322(3) 0.0236(10) Uani 1 1 d . . . . .
H01I H 0.656810 0.178419 0.488469 0.028 Uiso 1 1 calc R U . . .
C01J C 0.9232(3) 0.3023(3) 0.7987(3) 0.0258(11) Uani 1 1 d . . . . .
H01J H 0.958170 0.313265 0.843250 0.031 Uiso 1 1 calc R U . . .
C01K C 0.8234(3) 0.1472(3) 0.9152(3) 0.0225(10) Uani 1 1 d . . . . .
C01L C 0.6159(4) 0.2982(4) 1.0991(3) 0.0311(12) Uani 1 1 d . . . . .
H01L H 0.607871 0.287101 1.142157 0.037 Uiso 1 1 calc R U . . .
C01M C 0.2850(3) 0.2654(3) 0.5764(2) 0.0201(10) Uani 1 1 d . . . . .
C01N C 0.3061(3) 0.0122(3) 0.9170(3) 0.0293(12) Uani 1 1 d . . . . .
H01N H 0.295469 -0.035185 0.935120 0.035 Uiso 1 1 calc R U . . .
C01O C 0.8468(3) 0.3295(3) 0.7794(3) 0.0217(10) Uani 1 1 d . . . . .
H01O H 0.829359 0.358391 0.811518 0.026 Uiso 1 1 calc R U . . .
C01P C 0.5404(3) 0.0010(3) 0.5846(2) 0.0204(10) Uani 1 1 d . . . . .
H01P H 0.566724 -0.007022 0.632319 0.024 Uiso 1 1 calc R U . . .
C01Q C 0.0899(3) 0.0458(3) 1.1060(3) 0.0197(9) Uani 1 1 d . . . . .
C01R C 0.3875(4) 0.5873(3) 0.9719(3) 0.0330(13) Uani 1 1 d . . . . .
H01R H 0.369235 0.634178 0.984726 0.040 Uiso 1 1 calc R U . . .
C01S C 0.3432(3) 0.0133(3) 0.8662(3) 0.0281(11) Uani 1 1 d . . . . .
H01S H 0.359424 -0.033111 0.850619 0.034 Uiso 1 1 calc R U . . .
C01T C 0.4383(3) 0.0622(3) 0.4946(2) 0.0205(10) Uani 1 1 d . . . . .
H01T H 0.394729 0.095818 0.480200 0.025 Uiso 1 1 calc R U . . .
C01U C 0.5539(3) 0.3232(3) 1.0446(3) 0.0265(11) Uani 1 1 d . . . . .
H01U H 0.503404 0.329154 1.050174 0.032 Uiso 1 1 calc R U . . .
C01V C 0.4641(3) 0.0239(3) 0.4457(3) 0.0262(11) Uani 1 1 d . . . . .
H01V H 0.437863 0.031534 0.397925 0.031 Uiso 1 1 calc R U . . .
C01W C 0.7382(3) 0.4895(3) 0.6601(3) 0.0229(10) Uani 1 1 d . . . . .
H01W H 0.759478 0.461563 0.629946 0.027 Uiso 1 1 calc R U . . .
C01X C 0.4138(3) 0.2852(3) 0.9094(2) 0.0193(9) Uani 1 1 d . . . . .
H01F H 0.375930 0.304250 0.932303 0.023 Uiso 1 1 calc R U . . .
H01G H 0.445155 0.244718 0.939278 0.023 Uiso 1 1 calc R U . . .
C01Y C 0.2197(3) 0.0998(3) 0.6927(3) 0.0262(11) Uani 1 1 d . . . . .
H01Y H 0.260004 0.062696 0.699153 0.031 Uiso 1 1 calc R U . . .
C01Z C 0.9481(3) 0.2587(3) 0.7521(3) 0.0277(11) Uani 1 1 d . . . . .
H01Z H 0.999697 0.238206 0.765321 0.033 Uiso 1 1 calc R U . . .
C020 C 0.7122(3) 0.6094(3) 0.7061(3) 0.0275(11) Uani 1 1 d . . . . .
H020 H 0.715861 0.663547 0.707503 0.033 Uiso 1 1 calc R U . . .
C021 C 0.4930(4) 0.5036(4) 0.9716(4) 0.0437(16) Uani 1 1 d . . . . .
H021 H 0.547844 0.494262 0.984175 0.052 Uiso 1 1 calc R U . . .
C022 C 0.2024(3) 0.2910(3) 0.8215(2) 0.0223(10) Uani 1 1 d . . . . .
H022 H 0.197420 0.247524 0.847825 0.027 Uiso 1 1 calc R U . . .
C023 C 0.5050(5) -0.0647(4) 0.8112(4) 0.051(2) Uani 1 1 d . . . . .
H023 H 0.517209 -0.100588 0.848024 0.061 Uiso 1 1 calc R U . . .
C024 C 0.1733(3) -0.0145(3) 1.0452(3) 0.0240(10) Uani 1 1 d . . . . .
H024 H 0.221828 -0.015288 1.035331 0.029 Uiso 1 1 calc R U . . .
C025 C 0.2743(3) 0.3636(4) 0.7602(3) 0.0275(11) Uani 1 1 d . . . . .
H025 H 0.318444 0.369056 0.743961 0.033 Uiso 1 1 calc R U . . .
C026 C 0.8213(3) 0.2733(3) 0.6662(3) 0.0255(11) Uani 1 1 d . . . . .
H026 H 0.787392 0.264223 0.620807 0.031 Uiso 1 1 calc R U . . .
C027 C 0.7828(4) 0.1141(4) 0.9645(3) 0.0365(14) Uani 1 1 d . . . . .
H02A H 0.817020 0.075984 0.994347 0.055 Uiso 1 1 calc R U . . .
H02B H 0.733471 0.089823 0.937984 0.055 Uiso 1 1 calc R U . . .
H02C H 0.771806 0.155035 0.993080 0.055 Uiso 1 1 calc R U . . .
C028 C 0.1910(4) 0.8844(4) 0.7559(3) 0.0384(14) Uani 1 1 d . . . . .
H028 H 0.245733 0.874824 0.773644 0.046 Uiso 1 1 calc R U . . .
C029 C 0.5657(3) -0.0370(3) 0.5357(3) 0.0239(10) Uani 1 1 d . . . . .
H029 H 0.609096 -0.070922 0.549895 0.029 Uiso 1 1 calc R U . . .
C02A C 0.5579(4) 0.2923(3) 0.4463(3) 0.0336(13) Uani 1 1 d . . . . .
H02D H 0.612735 0.301908 0.459037 0.040 Uiso 1 1 calc R U . . .
C02B C 0.7426(3) 0.5683(3) 0.6618(3) 0.0279(11) Uani 1 1 d . . . . .
H02E H 0.766602 0.594365 0.632572 0.034 Uiso 1 1 calc R U . . .
O02C O 0.0988(4) 0.7691(3) 0.5803(3) 0.075(2) Uani 1 1 d . . . . .
C02D C 0.8953(3) 0.1938(4) 0.9534(3) 0.0325(12) Uani 1 1 d . . . . .
H02F H 0.879534 0.235581 0.978364 0.049 Uiso 1 1 calc R U . . .
H02G H 0.919481 0.214933 0.920123 0.049 Uiso 1 1 calc R U . . .
H02H H 0.933102 0.160943 0.986252 0.049 Uiso 1 1 calc R U . . .
C02E C 0.1435(3) 0.3457(4) 0.8034(3) 0.0291(12) Uani 1 1 d . . . . .
H02I H 0.097973 0.339246 0.817508 0.035 Uiso 1 1 calc R U . . .
C02F C 0.0815(3) 0.1038(3) 1.1566(3) 0.0216(10) Uani 1 1 d . . . . .
C02G C 0.2331(4) 0.3723(4) 0.4712(3) 0.0411(15) Uani 1 1 d . . . . .
H02J H 0.215443 0.408691 0.435163 0.049 Uiso 1 1 calc R U . . .
C02H C 0.3429(3) 0.1121(3) 0.6010(3) 0.0224(10) Uani 1 1 d . . . . .
H02K H 0.319690 0.064905 0.613132 0.027 Uiso 1 1 calc R U . . .
H02L H 0.323390 0.119116 0.550294 0.027 Uiso 1 1 calc R U . . .
C02I C 0.7420(3) 0.1049(4) 0.5422(3) 0.0301(12) Uani 1 1 d . . . . .
H02M H 0.761831 0.094035 0.504911 0.036 Uiso 1 1 calc R U . . .
C02J C 0.4430(5) -0.0789(4) 0.7521(4) 0.0437(17) Uani 1 1 d . . . . .
H02N H 0.412383 -0.123845 0.749145 0.052 Uiso 1 1 calc R U . . .
C02K C 0.1567(3) 0.0443(3) 1.0852(3) 0.0217(10) Uani 1 1 d . . . . .
C02L C 0.0682(3) 0.0832(3) 1.2206(3) 0.0253(11) Uani 1 1 d . . . . .
C02M C 0.0663(3) 0.0068(4) 1.2416(3) 0.0277(11) Uani 1 1 d . . . . .
H02O H 0.070760 -0.033221 1.211573 0.033 Uiso 1 1 calc R U . . .
C02N C 0.0740(3) 0.8945(3) 0.6556(3) 0.0289(12) Uani 1 1 d . . . . .
C02O C 0.0621(3) 0.1422(4) 1.2671(3) 0.0325(13) Uani 1 1 d . . . . .
C02P C 0.0280(3) 0.9083(3) 0.7016(3) 0.0293(12) Uani 1 1 d . . . . .
C02Q C 0.5099(6) 0.3050(4) 0.3789(3) 0.052(2) Uani 1 1 d . . . . .
H02Q H 0.532748 0.324307 0.345820 0.062 Uiso 1 1 calc R U . . .
C02R C 0.0308(3) -0.0109(3) 1.0763(3) 0.0217(10) Uani 1 1 d . . . . .
C02S C 0.3618(3) 0.4651(4) 0.9161(3) 0.0356(14) Uani 1 1 d . . . . .
H02S H 0.325198 0.428267 0.890946 0.043 Uiso 1 1 calc R U . . .
C02T C 0.4314(6) 0.2906(4) 0.3590(3) 0.058(2) Uani 1 1 d . . . . .
H02T H 0.400896 0.297483 0.312190 0.070 Uiso 1 1 calc R U . . .
C02U C 0.0920(3) 0.1797(3) 1.1451(3) 0.0251(11) Uani 1 1 d . . . . .
C02V C 0.0660(4) 0.9132(4) 0.7740(3) 0.0319(12) Uani 1 1 d . . . . .
C02W C -0.0843(3) -0.1218(4) 1.0165(3) 0.0314(12) Uani 1 1 d . . . . .
H02W H -0.123140 -0.159286 0.997118 0.038 Uiso 1 1 calc R U . . .
C02X C 0.0994(3) 0.2047(3) 0.6717(3) 0.0271(12) Uani 1 1 d . . . . .
H02X H 0.057272 0.240096 0.663161 0.033 Uiso 1 1 calc R U . . .
C02Z C 0.8977(3) 0.2452(3) 0.6863(3) 0.0296(12) Uani 1 1 d . . . . .
H02Z H 0.915479 0.216280 0.654509 0.035 Uiso 1 1 calc R U . . .
C030 C 0.2847(3) 0.0795(3) 0.9413(3) 0.0281(11) Uani 1 1 d . . . . .
H030 H 0.260411 0.078512 0.976747 0.034 Uiso 1 1 calc R U . . .
C031 C 0.1552(3) 0.0849(4) 0.7154(3) 0.0280(11) Uani 1 1 d . . . . .
H031 H 0.152401 0.038062 0.738013 0.034 Uiso 1 1 calc R U . . .
C032 C 0.3960(5) 0.2659(4) 0.4071(3) 0.0471(18) Uani 1 1 d . . . . .
H032 H 0.340938 0.257882 0.393870 0.057 Uiso 1 1 calc R U . . .
C033 C 0.2255(3) 0.1688(3) 0.6608(3) 0.0218(10) Uani 1 1 d . . . . .
C034 C -0.0607(4) 1.0795(4) 0.5287(3) 0.0335(12) Uani 1 1 d . . . . .
H034 H -0.066001 1.126925 0.549402 0.040 Uiso 1 1 calc R U . . .
C035 C -0.0130(3) -0.1248(3) 1.0046(3) 0.0290(11) Uani 1 1 d . . . . .
H035 H -0.002617 -0.164524 0.976796 0.035 Uiso 1 1 calc R U . . .
C036 C -0.0444(3) -0.0090(3) 1.0867(3) 0.0233(10) Uani 1 1 d . . . . .
H036 H -0.056155 0.030242 1.114223 0.028 Uiso 1 1 calc R U . . .
C037 C 0.5489(4) 0.0003(4) 0.8170(3) 0.0420(16) Uani 1 1 d . . . . .
H037 H 0.590642 0.009824 0.858087 0.050 Uiso 1 1 calc R U . . .
C038 C -0.0426(3) 0.9423(4) 0.4673(3) 0.0312(12) Uani 1 1 d . . . . .
C039 C 0.1643(3) 0.2217(3) 0.6501(3) 0.0233(10) Uani 1 1 d . . . . .
H039 H 0.166951 0.269066 0.628119 0.028 Uiso 1 1 calc R U . . .
C03A C 0.1191(3) -0.0710(3) 1.0205(3) 0.0251(10) Uani 1 1 d . . . . .
H03I H 0.130721 -0.111752 0.994395 0.030 Uiso 1 1 calc R U . . .
C03C C 0.7760(3) 0.0704(3) 0.6056(3) 0.0287(11) Uani 1 1 d . . . . .
H03C H 0.819614 0.037260 0.612042 0.034 Uiso 1 1 calc R U . . .
C03D C 0.3278(5) 0.5758(5) 0.6585(4) 0.0514(19) Uani 1 1 d . . . . .
H03A H 0.349312 0.544854 0.628453 0.077 Uiso 1 1 calc R U . . .
H03B H 0.302206 0.621190 0.633372 0.077 Uiso 1 1 calc R U . . .
H03D H 0.289337 0.545692 0.672890 0.077 Uiso 1 1 calc R U . . .
C03E C 0.2315(3) 0.2448(4) 0.5130(3) 0.0331(13) Uani 1 1 d . . . . .
H03E H 0.212098 0.194000 0.505794 0.040 Uiso 1 1 calc R U . . .
C03F C 0.0454(3) -0.0690(3) 1.0335(3) 0.0229(10) Uani 1 1 d . . . . .
C03G C -0.0974(4) 0.9254(4) 0.7228(4) 0.0417(15) Uani 1 1 d . . . . .
H03L H -0.152991 0.927752 0.705719 0.050 Uiso 1 1 calc R U . . .
C03H C -0.0980(3) 1.0689(4) 0.4581(3) 0.0355(13) Uani 1 1 d . . . . .
H03M H -0.129052 1.108506 0.431298 0.043 Uiso 1 1 calc R U . . .
C03I C -0.0548(4) 0.9139(4) 0.6779(3) 0.0333(13) Uani 1 1 d . . . . .
H03O H -0.081496 0.909522 0.629820 0.040 Uiso 1 1 calc R U . . .
C03J C -0.0997(3) -0.0628(4) 1.0577(3) 0.0288(12) Uani 1 1 d . . . . .
H03J H -0.149347 -0.060512 1.065447 0.035 Uiso 1 1 calc R U . . .
C03K C 0.0853(3) 0.2378(4) 1.1900(3) 0.0361(13) Uani 1 1 d . . . . .
H03K H 0.092013 0.289629 1.179363 0.043 Uiso 1 1 calc R U . . .
C03L C 0.8442(4) 0.0858(4) 0.8709(3) 0.0416(15) Uani 1 1 d . . . . .
H03F H 0.879799 0.048673 0.900711 0.062 Uiso 1 1 calc R U . . .
H03G H 0.869875 0.109223 0.839690 0.062 Uiso 1 1 calc R U . . .
H03H H 0.796218 0.059739 0.843646 0.062 Uiso 1 1 calc R U . . .
C03N C 0.1494(3) 0.4086(4) 0.7656(3) 0.0356(13) Uani 1 1 d . . . . .
H03N H 0.108846 0.445752 0.754533 0.043 Uiso 1 1 calc R U . . .
C03O C 0.1527(4) 0.8811(4) 0.6847(3) 0.0371(14) Uani 1 1 d . . . . .
C03P C 0.0209(4) 0.9280(4) 0.8195(3) 0.0400(14) Uani 1 1 d . . . . .
H03P H 0.046389 0.934051 0.867615 0.048 Uiso 1 1 calc R U . . .
C03Q C 0.4654(4) 0.5720(4) 0.9907(4) 0.0473(17) Uani 1 1 d . . . . .
H03Q H 0.501727 0.608331 1.017181 0.057 Uiso 1 1 calc R U . . .
C03R C 0.0579(3) -0.0108(4) 1.3051(3) 0.0367(14) Uani 1 1 d . . . . .
H03R H 0.057280 -0.062613 1.318600 0.044 Uiso 1 1 calc R U . . .
C03S C -0.0894(3) 1.0014(4) 0.4282(3) 0.0336(13) Uani 1 1 d . . . . .
H03S H -0.115190 0.993900 0.380374 0.040 Uiso 1 1 calc R U . . .
C03T C 0.2157(4) 0.4182(4) 0.7433(4) 0.0385(14) Uani 1 1 d . . . . .
H03T H 0.220323 0.461747 0.716908 0.046 Uiso 1 1 calc R U . . .
C03U C 0.0690(3) 0.2195(4) 1.2489(3) 0.0388(14) Uani 1 1 d . . . . .
H03U H 0.062016 0.259093 1.278461 0.047 Uiso 1 1 calc R U . . .
C03W C 0.0956(3) 0.1374(3) 0.7053(3) 0.0271(11) Uani 1 1 d . . . . .
H03W H 0.052062 0.127128 0.721451 0.033 Uiso 1 1 calc R U . . .
C03X C -0.0592(4) 0.9336(4) 0.7939(4) 0.0441(16) Uani 1 1 d . . . . .
H03X H -0.089146 0.943165 0.824413 0.053 Uiso 1 1 calc R U . . .
O03Y O 0.2305(6) 0.7827(7) 0.5555(4) 0.130(4) Uani 1 1 d D U . . .
C03Z C 0.0503(4) 0.0480(5) 1.3500(3) 0.0448(17) Uani 1 1 d . . . . .
H03Z H 0.043978 0.035386 1.393431 0.054 Uiso 1 1 calc R U . . .
C040 C 0.0388(4) 0.8905(4) 0.5793(3) 0.0353(13) Uani 1 1 d . . . . .
C041 C -0.0168(3) 1.0227(3) 0.5685(3) 0.0284(11) Uani 1 1 d . . . . .
H041 H 0.007588 1.031270 0.616416 0.034 Uiso 1 1 calc R U . . .
O042 O 0.2151(5) 0.7215(5) 0.6688(4) 0.106(3) Uani 1 1 d D U . . .
C043 C -0.0071(3) 0.9515(4) 0.5395(3) 0.0286(12) Uani 1 1 d . . . . .
C044 C 0.0519(4) 0.1223(5) 1.3317(3) 0.0456(18) Uani 1 1 d . . . . .
H044 H 0.046227 0.161355 1.362258 0.055 Uiso 1 1 calc R U . . .
C045 C 0.2069(4) 0.2980(5) 0.4608(3) 0.0440(16) Uani 1 1 d . . . . .
H045 H 0.171560 0.283358 0.417468 0.053 Uiso 1 1 calc R U . . .
C046 C 0.1479(4) 0.9019(4) 0.7999(3) 0.0368(14) Uani 1 1 d . . . . .
H046 H 0.173635 0.906275 0.848106 0.044 Uiso 1 1 calc R U . . .
C049 C 0.3355(4) 0.5347(4) 0.9342(4) 0.0449(17) Uani 1 1 d . . . . .
H049 H 0.280882 0.545486 0.920305 0.054 Uiso 1 1 calc R U . . .
C04A C 0.0533(5) 0.8286(4) 0.5441(4) 0.0501(19) Uani 1 1 d . . . . .
C04B C 0.3592(6) 0.6331(6) 0.7760(4) 0.073(3) Uani 1 1 d . U . . .
H04A H 0.320097 0.597940 0.783658 0.110 Uiso 1 1 calc R U . . .
H04B H 0.334556 0.682447 0.760235 0.110 Uiso 1 1 calc R U . . .
H04C H 0.401837 0.640011 0.819295 0.110 Uiso 1 1 calc R U . . .
C04C C 0.4479(6) 0.6546(6) 0.7052(6) 0.086(4) Uani 1 1 d . . . . .
H04D H 0.490652 0.665594 0.747431 0.129 Uiso 1 1 calc R U . . .
H04E H 0.420014 0.701963 0.687107 0.129 Uiso 1 1 calc R U . . .
H04F H 0.469446 0.632452 0.670554 0.129 Uiso 1 1 calc R U . . .
C04E C -0.0277(4) 0.8748(4) 0.4345(3) 0.0458(16) Uani 1 1 d . . . . .
H04G H -0.051214 0.868223 0.386143 0.055 Uiso 1 1 calc R U . . .
C04G C 0.0202(5) 0.8195(5) 0.4720(4) 0.057(2) Uani 1 1 d . . . . .
H04H H 0.031332 0.775051 0.449829 0.068 Uiso 1 1 calc R U . . .
O3 O 0.0767(3) 0.1944(3) 0.8926(2) 0.0367(10) Uani 1 1 d . . . . .
H3 H 0.108012 0.202566 0.932191 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0642(3) 0.1155(4) 0.8829(3) 0.0363(13) Uani 1 1 d . . . . .
H3A H 0.020025 0.106418 0.841218 0.055 Uiso 1 1 calc R U . . .
H3B H 0.052393 0.093660 0.923002 0.055 Uiso 1 1 calc R U . . .
H3C H 0.111536 0.091388 0.877796 0.055 Uiso 1 1 calc R U . . .
O2 O 0.4138(3) 0.2328(4) 1.1545(3) 0.0691(17) Uani 1 1 d . . . . .
H2 H 0.367777 0.235880 1.156618 0.104 Uiso 1 1 calc R U . . .
C4 C 0.4159(4) 0.1813(6) 1.1022(4) 0.058(2) Uani 1 1 d . . . . .
H4A H 0.400148 0.130541 1.113229 0.087 Uiso 1 1 calc R U . . .
H4B H 0.469269 0.178979 1.098708 0.087 Uiso 1 1 calc R U . . .
H4C H 0.379707 0.198525 1.058023 0.087 Uiso 1 1 calc R U . . .
O4 O 0.2819(3) 0.3321(3) 0.9916(2) 0.0359(10) Uani 1 1 d . . . . .
H4 H 0.257991 0.294415 1.001007 0.054 Uiso 1 1 calc R U . . .
C2 C 0.3054(4) 0.3805(4) 1.0487(3) 0.0423(15) Uani 1 1 d . . . . .
H2A H 0.331335 0.425545 1.037054 0.063 Uiso 1 1 calc R U . . .
H2B H 0.342118 0.353494 1.087490 0.063 Uiso 1 1 calc R U . . .
H2C H 0.259398 0.396518 1.061682 0.063 Uiso 1 1 calc R U . . .
O5 O 0.2532(4) 0.3360(5) 1.2443(4) 0.102(3) Uani 1 1 d . . . . .
H5 H 0.255507 0.300720 1.217059 0.154 Uiso 1 1 calc R U . . .
C5 C 0.2928(5) 0.4001(5) 1.2310(5) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.306062 0.434039 1.271230 0.097 Uiso 1 1 calc R U . . .
H5B H 0.259021 0.427301 1.190692 0.097 Uiso 1 1 calc R U . . .
H5C H 0.340969 0.383929 1.221664 0.097 Uiso 1 1 calc R U . . .
O1 O 0.2646(6) 0.9249(11) 0.5116(6) 0.219(10) Uani 1 1 d . . . . .
H1 H 0.251152 0.878869 0.510369 0.329 Uiso 1 1 calc DR U . . .
C7 C 0.2000(8) 0.9703(11) 0.5011(5) 0.127(7) Uani 1 1 d . . . . .
H7A H 0.189442 0.978512 0.545133 0.191 Uiso 1 1 calc R U . . .
H7B H 0.154692 0.945533 0.468399 0.191 Uiso 1 1 calc R U . . .
H7C H 0.209630 1.019604 0.482321 0.191 Uiso 1 1 calc R U . . .
O7 O 0.1612(6) 0.6942(6) 0.7820(6) 0.123(3) Uani 1 1 d D U . . .
H7 H 0.186584 0.709932 0.756089 0.184 Uiso 1 1 calc DR U . . .
C1 C 0.1487(7) 0.6151(9) 0.7726(11) 0.151(6) Uani 1 1 d . U . . .
H1A H 0.187005 0.587644 0.809977 0.226 Uiso 1 1 calc R U . . .
H1B H 0.154733 0.599912 0.728127 0.226 Uiso 1 1 calc R U . . .
H1C H 0.095507 0.602577 0.773242 0.226 Uiso 1 1 calc R U . . .
O6 O 0.1133(5) 0.7470(7) 0.8873(5) 0.139(5) Uani 1 1 d G . . . .
H6A H 0.134591 0.702611 0.886346 0.209 Uiso 1 1 d DG U . . .
H6B H 0.099360 0.766773 0.846015 0.209 Uiso 1 1 d DG 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 Pd03 2.5828(4) . ?
Pd01 Pd04 2.9466(4) . ?
Pd01 P005 2.2710(13) . ?
Pd01 P006 2.3336(10) . ?
Pd01 S00A 2.3520(11) . ?
Pd02 Pd03 2.9788(5) . ?
Pd02 Pd04 2.9667(4) . ?
Pd02 P007 2.2748(10) . ?
Pd02 S008 2.3318(11) . ?
Pd02 S00A 2.3514(10) . ?
Pd02 C00U 1.985(5) . ?
Pd03 S008 2.3590(11) . ?
Pd03 P009 2.2742(12) . ?
Pd03 P00B 2.3317(11) . ?
Pd04 S008 2.3678(10) . ?
Pd04 S00A 2.3329(10) . ?
Pd04 P00C 2.2900(11) . ?
Pd04 C00Y 1.989(5) . ?
P005 C00L 1.837(5) . ?
P005 C018 1.826(5) . ?
P005 C02H 1.841(5) . ?
P006 C00M 1.818(5) . ?
P006 C00S 1.827(5) . ?
P006 C01F 1.861(5) . ?
P007 C013 1.818(5) . ?
P007 C01C 1.821(5) . ?
P007 C01X 1.835(5) . ?
P009 C01M 1.824(5) . ?
P009 C02H 1.847(5) . ?
P009 C033 1.824(5) . ?
P00B C00N 1.821(5) . ?
P00B C01D 1.827(5) . ?
P00B C01X 1.866(5) . ?
P00C C00Q 1.817(5) . ?
P00C C01F 1.829(5) . ?
P00C C01G 1.815(5) . ?
P00D O00F 1.614(4) . ?
P00D O00G 1.482(4) . ?
P00D O00H 1.620(4) . ?
P00D O00I 1.480(4) . ?
P00E O00V 1.634(7) . ?
P00E O02C 1.612(8) . ?
P00E O03Y 1.489(10) . ?
P00E O042 1.497(8) . ?
O00F C02U 1.394(6) . ?
O00H C02K 1.392(6) . ?
C00L C014 1.406(9) . ?
C00L C015 1.380(8) . ?
C00M C01H 1.392(8) . ?
C00M C02A 1.402(7) . ?
C00N C00X 1.400(6) . ?
C00N C012 1.389(7) . ?
N00O C00T 1.466(7) . ?
N00O C00U 1.135(7) . ?
N00P C00Y 1.143(7) . ?
N00P C01K 1.467(6) . ?
C00Q C016 1.402(7) . ?
C00Q C01W 1.400(7) . ?
C00R H00R 0.9500 . ?
C00R C010 1.396(7) . ?
C00R C013 1.391(7) . ?
C00S C011 1.396(7) . ?
C00S C01I 1.402(6) . ?
C00T C03D 1.492(8) . ?
C00T C04B 1.538(10) . ?
C00T C04C 1.482(10) . ?
O00V C03O 1.396(8) . ?
C00W H00W 0.9500 . ?
C00W C01V 1.392(8) . ?
C00W C029 1.386(8) . ?
C00X H00X 0.9500 . ?
C00X C030 1.379(8) . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.386(8) . ?
C00Z C020 1.386(8) . ?
C010 H010 0.9500 . ?
C010 C019 1.392(9) . ?
C011 H011 0.9500 . ?
C011 C01A 1.390(7) . ?
C012 H012 0.9500 . ?
C012 C01S 1.401(8) . ?
C013 C01U 1.425(7) . ?
C014 H014 0.9500 . ?
C014 C02J 1.397(9) . ?
C015 H015 0.9500 . ?
C015 C037 1.401(8) . ?
C016 H016 0.9500 . ?
C018 C01P 1.396(7) . ?
C018 C01T 1.400(6) . ?
C019 H019 0.9500 . ?
C019 C01L 1.380(9) . ?
C01A H01A 0.9500 . ?
C01A C03C 1.388(7) . ?
C01B H01B 0.9500 . ?
C01B C01E 1.395(8) . ?
C01B C01M 1.393(8) . ?
C01C C021 1.369(8) . ?
C01C C02S 1.383(8) . ?
C01D C022 1.408(6) . ?
C01D C025 1.382(8) . ?
C01E H01E 0.9500 . ?
C01E C02G 1.380(9) . ?
C01F H01C 0.9900 . ?
C01F H01D 0.9900 . ?
C01G C01O 1.402(7) . ?
C01G C026 1.401(7) . ?
C01H H01H 0.9500 . ?
C01H C032 1.397(8) . ?
C01I H01I 0.9500 . ?
C01I C02I 1.388(8) . ?
C01J H01J 0.9500 . ?
C01J C01O 1.387(7) . ?
C01J C01Z 1.393(8) . ?
C01K C027 1.523(8) . ?
C01K C02D 1.521(8) . ?
C01K C03L 1.521(8) . ?
C01L H01L 0.9500 . ?
C01L C01U 1.378(8) . ?
C01M C03E 1.398(7) . ?
C01N H01N 0.9500 . ?
C01N C01S 1.389(8) . ?
C01N C030 1.377(8) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C029 1.384(7) . ?
C01Q C02F 1.485(7) . ?
C01Q C02K 1.385(7) . ?
C01Q C02R 1.443(7) . ?
C01R H01R 0.9500 . ?
C01R C03Q 1.355(10) . ?
C01R C049 1.367(10) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C01V 1.389(7) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C02B 1.383(8) . ?
C01X H01F 0.9900 . ?
C01X H01G 0.9900 . ?
C01Y H01Y 0.9500 . ?
C01Y C031 1.392(7) . ?
C01Y C033 1.390(8) . ?
C01Z H01Z 0.9500 . ?
C01Z C02Z 1.385(8) . ?
C020 H020 0.9500 . ?
C020 C02B 1.388(8) . ?
C021 H021 0.9500 . ?
C021 C03Q 1.395(9) . ?
C022 H022 0.9500 . ?
C022 C02E 1.389(8) . ?
C023 H023 0.9500 . ?
C023 C02J 1.387(12) . ?
C023 C037 1.368(12) . ?
C024 H024 0.9500 . ?
C024 C02K 1.399(8) . ?
C024 C03A 1.369(8) . ?
C025 H025 0.9500 . ?
C025 C03T 1.383(8) . ?
C026 H026 0.9500 . ?
C026 C02Z 1.392(7) . ?
C027 H02A 0.9800 . ?
C027 H02B 0.9800 . ?
C027 H02C 0.9800 . ?
C028 H028 0.9500 . ?
C028 C03O 1.401(8) . ?
C028 C046 1.383(10) . ?
C029 H029 0.9500 . ?
C02A H02D 0.9500 . ?
C02A C02Q 1.395(10) . ?
C02B H02E 0.9500 . ?
O02C C04A 1.388(8) . ?
C02D H02F 0.9800 . ?
C02D H02G 0.9800 . ?
C02D H02H 0.9800 . ?
C02E H02I 0.9500 . ?
C02E C03N 1.365(9) . ?
C02F C02L 1.438(7) . ?
C02F C02U 1.372(8) . ?
C02G H02J 0.9500 . ?
C02G C045 1.377(10) . ?
C02H H02K 0.9900 . ?
C02H H02L 0.9900 . ?
C02I H02M 0.9500 . ?
C02I C03C 1.384(8) . ?
C02J H02N 0.9500 . ?
C02L C02M 1.409(8) . ?
C02L C02O 1.428(8) . ?
C02M H02O 0.9500 . ?
C02M C03R 1.378(8) . ?
C02N C02P 1.443(9) . ?
C02N C03O 1.372(8) . ?
C02N C040 1.487(8) . ?
C02O C03U 1.420(10) . ?
C02O C044 1.423(9) . ?
C02P C02V 1.423(8) . ?
C02P C03I 1.415(8) . ?
C02Q H02Q 0.9500 . ?
C02Q C02T 1.362(13) . ?
C02R C036 1.424(7) . ?
C02R C03F 1.414(8) . ?
C02S H02S 0.9500 . ?
C02S C049 1.397(9) . ?
C02T H02T 0.9500 . ?
C02T C032 1.385(12) . ?
C02U C03K 1.398(8) . ?
C02V C03P 1.425(9) . ?
C02V C046 1.412(9) . ?
C02W H02W 0.9500 . ?
C02W C035 1.370(8) . ?
C02W C03J 1.409(9) . ?
C02X H02X 0.9500 . ?
C02X C039 1.394(7) . ?
C02X C03W 1.376(8) . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C031 C03W 1.376(8) . ?
C032 H032 0.9500 . ?
C033 C039 1.402(7) . ?
C034 H034 0.9500 . ?
C034 C03H 1.397(9) . ?
C034 C041 1.369(8) . ?
C035 H035 0.9500 . ?
C035 C03F 1.422(8) . ?
C036 H036 0.9500 . ?
C036 C03J 1.363(8) . ?
C037 H037 0.9500 . ?
C038 C03S 1.414(8) . ?
C038 C043 1.419(8) . ?
C038 C04E 1.423(9) . ?
C039 H039 0.9500 . ?
C03A H03I 0.9500 . ?
C03A C03F 1.422(7) . ?
C03C H03C 0.9500 . ?
C03D H03A 0.9800 . ?
C03D H03B 0.9800 . ?
C03D H03D 0.9800 . ?
C03E H03E 0.9500 . ?
C03E C045 1.379(9) . ?
C03G H03L 0.9500 . ?
C03G C03I 1.371(9) . ?
C03G C03X 1.405(10) . ?
C03H H03M 0.9500 . ?
C03H C03S 1.360(9) . ?
C03I H03O 0.9500 . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03K C03U 1.353(9) . ?
C03L H03F 0.9800 . ?
C03L H03G 0.9800 . ?
C03L H03H 0.9800 . ?
C03N H03N 0.9500 . ?
C03N C03T 1.404(8) . ?
C03P H03P 0.9500 . ?
C03P C03X 1.372(11) . ?
C03Q H03Q 0.9500 . ?
C03R H03R 0.9500 . ?
C03R C03Z 1.409(10) . ?
C03S H03S 0.9500 . ?
C03T H03T 0.9500 . ?
C03U H03U 0.9500 . ?
C03W H03W 0.9500 . ?
C03X H03X 0.9500 . ?
C03Z H03Z 0.9500 . ?
C03Z C044 1.358(12) . ?
C040 C043 1.438(8) . ?
C040 C04A 1.365(9) . ?
C041 H041 0.9500 . ?
C041 C043 1.412(8) . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C046 H046 0.9500 . ?
C049 H049 0.9500 . ?
C04A C04G 1.413(9) . ?
C04B H04A 0.9800 . ?
C04B H04B 0.9800 . ?
C04B H04C 0.9800 . ?
C04C H04D 0.9800 . ?
C04C H04E 0.9800 . ?
C04C H04F 0.9800 . ?
C04E H04G 0.9500 . ?
C04E C04G 1.363(10) . ?
C04G H04H 0.9500 . ?
O3 H3 0.8400 . ?
O3 C3 1.404(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O2 H2 0.8400 . ?
O2 C4 1.404(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O4 H4 0.8400 . ?
O4 C2 1.395(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O5 H5 0.8400 . ?
O5 C5 1.398(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O1 H1 0.8400 . ?
O1 C7 1.37(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O7 H7 0.8400 . ?
O7 C1 1.408(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O6 H6A 0.8695 . ?
O6 H6B 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
Pd03 Pd01 Pd04 87.956(12) . . ?
P005 Pd01 Pd03 83.69(3) . . ?
P005 Pd01 Pd04 133.19(3) . . ?
P005 Pd01 P006 105.07(4) . . ?
P005 Pd01 S00A 164.47(4) . . ?
P006 Pd01 Pd03 171.22(3) . . ?
P006 Pd01 Pd04 85.65(3) . . ?
P006 Pd01 S00A 89.86(4) . . ?
S00A Pd01 Pd03 81.43(3) . . ?
S00A Pd01 Pd04 50.74(3) . . ?
Pd04 Pd02 Pd03 80.674(11) . . ?
P007 Pd02 Pd03 98.99(3) . . ?
P007 Pd02 Pd04 124.80(3) . . ?
P007 Pd02 S008 85.68(4) . . ?
P007 Pd02 S00A 171.12(4) . . ?
S008 Pd02 Pd03 50.98(3) . . ?
S008 Pd02 Pd04 51.40(3) . . ?
S008 Pd02 S00A 85.93(4) . . ?
S00A Pd02 Pd03 73.37(3) . . ?
S00A Pd02 Pd04 50.43(3) . . ?
C00U Pd02 Pd03 125.37(14) . . ?
C00U Pd02 Pd04 126.09(14) . . ?
C00U Pd02 P007 99.11(13) . . ?
C00U Pd02 S008 174.65(14) . . ?
C00U Pd02 S00A 89.16(13) . . ?
Pd01 Pd03 Pd02 88.202(13) . . ?
S008 Pd03 Pd01 82.72(3) . . ?
S008 Pd03 Pd02 50.18(3) . . ?
P009 Pd03 Pd01 83.45(3) . . ?
P009 Pd03 Pd02 135.79(3) . . ?
P009 Pd03 S008 164.70(4) . . ?
P009 Pd03 P00B 103.05(4) . . ?
P00B Pd03 Pd01 171.87(3) . . ?
P00B Pd03 Pd02 83.73(3) . . ?
P00B Pd03 S008 91.32(4) . . ?
Pd01 Pd04 Pd02 82.035(11) . . ?
S008 Pd04 Pd01 75.06(3) . . ?
S008 Pd04 Pd02 50.32(3) . . ?
S00A Pd04 Pd01 51.32(3) . . ?
S00A Pd04 Pd02 50.98(2) . . ?
S00A Pd04 S008 85.53(4) . . ?
P00C Pd04 Pd01 97.20(3) . . ?
P00C Pd04 Pd02 121.94(3) . . ?
P00C Pd04 S008 169.22(4) . . ?
P00C Pd04 S00A 83.74(4) . . ?
C00Y Pd04 Pd01 126.76(16) . . ?
C00Y Pd04 Pd02 126.78(13) . . ?
C00Y Pd04 S008 90.83(13) . . ?
C00Y Pd04 S00A 176.25(14) . . ?
C00Y Pd04 P00C 99.87(13) . . ?
C00L P005 Pd01 117.13(19) . . ?
C00L P005 C02H 103.2(2) . . ?
C018 P005 Pd01 119.29(16) . . ?
C018 P005 C00L 102.2(2) . . ?
C018 P005 C02H 105.1(2) . . ?
C02H P005 Pd01 108.24(18) . . ?
C00M P006 Pd01 113.49(18) . . ?
C00M P006 C00S 109.0(2) . . ?
C00M P006 C01F 100.9(2) . . ?
C00S P006 Pd01 115.65(16) . . ?
C00S P006 C01F 101.5(2) . . ?
C01F P006 Pd01 114.71(15) . . ?
C013 P007 Pd02 116.15(16) . . ?
C013 P007 C01C 104.1(2) . . ?
C013 P007 C01X 101.2(2) . . ?
C01C P007 Pd02 116.38(16) . . ?
C01C P007 C01X 107.4(2) . . ?
C01X P007 Pd02 110.17(15) . . ?
Pd02 S008 Pd03 78.84(3) . . ?
Pd02 S008 Pd04 78.28(3) . . ?
Pd03 S008 Pd04 109.01(4) . . ?
C01M P009 Pd03 118.78(17) . . ?
C01M P009 C02H 102.7(2) . . ?
C01M P009 C033 102.2(2) . . ?
C02H P009 Pd03 110.84(16) . . ?
C033 P009 Pd03 115.94(16) . . ?
C033 P009 C02H 104.6(2) . . ?
Pd02 S00A Pd01 111.20(4) . . ?
Pd04 S00A Pd01 77.94(3) . . ?
Pd04 S00A Pd02 78.59(3) . . ?
C00N P00B Pd03 114.58(16) . . ?
C00N P00B C01D 109.9(2) . . ?
C00N P00B C01X 98.0(2) . . ?
C01D P00B Pd03 113.68(15) . . ?
C01D P00B C01X 101.3(2) . . ?
C01X P00B Pd03 117.59(14) . . ?
C00Q P00C Pd04 115.65(16) . . ?
C00Q P00C C01F 102.6(2) . . ?
C01F P00C Pd04 111.31(16) . . ?
C01G P00C Pd04 114.04(17) . . ?
C01G P00C C00Q 104.1(2) . . ?
C01G P00C C01F 108.2(2) . . ?
O00F P00D O00H 102.19(19) . . ?
O00G P00D O00F 105.6(2) . . ?
O00G P00D O00H 111.3(2) . . ?
O00I P00D O00F 112.1(2) . . ?
O00I P00D O00G 119.2(2) . . ?
O00I P00D O00H 105.2(2) . . ?
O02C P00E O00V 100.7(3) . . ?
O03Y P00E O00V 104.6(6) . . ?
O03Y P00E O02C 111.8(4) . . ?
O03Y P00E O042 123.4(5) . . ?
O042 P00E O00V 110.5(4) . . ?
O042 P00E O02C 103.6(5) . . ?
C02U O00F P00D 115.8(3) . . ?
C02K O00H P00D 123.1(3) . . ?
C014 C00L P005 119.7(4) . . ?
C015 C00L P005 119.5(5) . . ?
C015 C00L C014 120.7(5) . . ?
C01H C00M P006 117.3(4) . . ?
C01H C00M C02A 119.7(5) . . ?
C02A C00M P006 123.1(4) . . ?
C00X C00N P00B 122.2(4) . . ?
C012 C00N P00B 118.2(4) . . ?
C012 C00N C00X 119.4(5) . . ?
C00U N00O C00T 173.0(5) . . ?
C00Y N00P C01K 175.8(5) . . ?
C016 C00Q P00C 121.5(4) . . ?
C01W C00Q P00C 119.1(4) . . ?
C01W C00Q C016 119.4(5) . . ?
C010 C00R H00R 120.1 . . ?
C013 C00R H00R 120.1 . . ?
C013 C00R C010 119.8(5) . . ?
C011 C00S P006 117.0(3) . . ?
C011 C00S C01I 119.2(5) . . ?
C01I C00S P006 123.4(4) . . ?
N00O C00T C03D 108.2(5) . . ?
N00O C00T C04B 104.9(5) . . ?
N00O C00T C04C 109.3(6) . . ?
C03D C00T C04B 110.6(6) . . ?
C04C C00T C03D 113.4(7) . . ?
C04C C00T C04B 110.1(8) . . ?
N00O C00U Pd02 173.0(4) . . ?
C03O O00V P00E 116.0(5) . . ?
C01V C00W H00W 120.2 . . ?
C029 C00W H00W 120.2 . . ?
C029 C00W C01V 119.6(5) . . ?
C00N C00X H00X 119.7 . . ?
C030 C00X C00N 120.5(5) . . ?
C030 C00X H00X 119.7 . . ?
N00P C00Y Pd04 175.9(5) . . ?
C016 C00Z H00Z 119.8 . . ?
C020 C00Z H00Z 119.8 . . ?
C020 C00Z C016 120.4(5) . . ?
C00R C010 H010 119.8 . . ?
C019 C010 C00R 120.4(5) . . ?
C019 C010 H010 119.8 . . ?
C00S C011 H011 119.7 . . ?
C01A C011 C00S 120.6(5) . . ?
C01A C011 H011 119.7 . . ?
C00N C012 H012 120.2 . . ?
C00N C012 C01S 119.6(5) . . ?
C01S C012 H012 120.2 . . ?
C00R C013 P007 122.3(4) . . ?
C00R C013 C01U 119.1(5) . . ?
C01U C013 P007 118.5(4) . . ?
C00L C014 H014 120.8 . . ?
C02J C014 C00L 118.5(7) . . ?
C02J C014 H014 120.8 . . ?
C00L C015 H015 120.2 . . ?
C00L C015 C037 119.7(6) . . ?
C037 C015 H015 120.2 . . ?
C00Q C016 H016 120.1 . . ?
C00Z C016 C00Q 119.8(5) . . ?
C00Z C016 H016 120.1 . . ?
C01P C018 P005 119.5(4) . . ?
C01P C018 C01T 118.8(4) . . ?
C01T C018 P005 121.4(4) . . ?
C010 C019 H019 120.0 . . ?
C01L C019 C010 120.0(5) . . ?
C01L C019 H019 120.0 . . ?
C011 C01A H01A 120.0 . . ?
C03C C01A C011 120.0(5) . . ?
C03C C01A H01A 120.0 . . ?
C01E C01B H01B 120.2 . . ?
C01M C01B H01B 120.2 . . ?
C01M C01B C01E 119.6(5) . . ?
C021 C01C P007 118.6(4) . . ?
C021 C01C C02S 119.0(5) . . ?
C02S C01C P007 122.3(4) . . ?
C022 C01D P00B 124.7(4) . . ?
C025 C01D P00B 115.7(3) . . ?
C025 C01D C022 119.4(5) . . ?
C01B C01E H01E 119.8 . . ?
C02G C01E C01B 120.3(6) . . ?
C02G C01E H01E 119.8 . . ?
P006 C01F H01C 108.2 . . ?
P006 C01F H01D 108.2 . . ?
P00C C01F P006 116.4(3) . . ?
P00C C01F H01C 108.2 . . ?
P00C C01F H01D 108.2 . . ?
H01C C01F H01D 107.3 . . ?
C01O C01G P00C 116.7(4) . . ?
C026 C01G P00C 124.1(4) . . ?
C026 C01G C01O 119.0(4) . . ?
C00M C01H H01H 119.7 . . ?
C00M C01H C032 120.7(6) . . ?
C032 C01H H01H 119.7 . . ?
C00S C01I H01I 120.3 . . ?
C02I C01I C00S 119.4(5) . . ?
C02I C01I H01I 120.3 . . ?
C01O C01J H01J 120.3 . . ?
C01O C01J C01Z 119.3(5) . . ?
C01Z C01J H01J 120.3 . . ?
N00P C01K C027 106.8(4) . . ?
N00P C01K C02D 108.5(5) . . ?
N00P C01K C03L 106.7(4) . . ?
C02D C01K C027 111.6(5) . . ?
C02D C01K C03L 111.2(5) . . ?
C03L C01K C027 111.8(5) . . ?
C019 C01L H01L 119.7 . . ?
C01U C01L C019 120.6(5) . . ?
C01U C01L H01L 119.7 . . ?
C01B C01M P009 120.3(4) . . ?
C01B C01M C03E 119.4(5) . . ?
C03E C01M P009 120.3(4) . . ?
C01S C01N H01N 119.9 . . ?
C030 C01N H01N 119.9 . . ?
C030 C01N C01S 120.1(5) . . ?
C01G C01O H01O 119.4 . . ?
C01J C01O C01G 121.1(5) . . ?
C01J C01O H01O 119.4 . . ?
C018 C01P H01P 119.5 . . ?
C029 C01P C018 121.0(5) . . ?
C029 C01P H01P 119.5 . . ?
C02K C01Q C02F 120.3(5) . . ?
C02K C01Q C02R 116.8(5) . . ?
C02R C01Q C02F 123.0(4) . . ?
C03Q C01R H01R 120.3 . . ?
C03Q C01R C049 119.4(6) . . ?
C049 C01R H01R 120.3 . . ?
C012 C01S H01S 120.0 . . ?
C01N C01S C012 120.1(5) . . ?
C01N C01S H01S 120.0 . . ?
C018 C01T H01T 120.0 . . ?
C01V C01T C018 119.9(5) . . ?
C01V C01T H01T 120.0 . . ?
C013 C01U H01U 120.0 . . ?
C01L C01U C013 119.9(5) . . ?
C01L C01U H01U 120.0 . . ?
C00W C01V H01V 119.7 . . ?
C01T C01V C00W 120.6(5) . . ?
C01T C01V H01V 119.7 . . ?
C00Q C01W H01W 119.9 . . ?
C02B C01W C00Q 120.1(5) . . ?
C02B C01W H01W 119.9 . . ?
P007 C01X P00B 118.6(2) . . ?
P007 C01X H01F 107.7 . . ?
P007 C01X H01G 107.7 . . ?
P00B C01X H01F 107.7 . . ?
P00B C01X H01G 107.7 . . ?
H01F C01X H01G 107.1 . . ?
C031 C01Y H01Y 119.8 . . ?
C033 C01Y H01Y 119.8 . . ?
C033 C01Y C031 120.4(5) . . ?
C01J C01Z H01Z 120.0 . . ?
C02Z C01Z C01J 120.0(5) . . ?
C02Z C01Z H01Z 120.0 . . ?
C00Z C020 H020 120.0 . . ?
C00Z C020 C02B 120.0(5) . . ?
C02B C020 H020 120.0 . . ?
C01C C021 H021 119.8 . . ?
C01C C021 C03Q 120.4(6) . . ?
C03Q C021 H021 119.8 . . ?
C01D C022 H022 120.6 . . ?
C02E C022 C01D 118.8(5) . . ?
C02E C022 H022 120.6 . . ?
C02J C023 H023 119.6 . . ?
C037 C023 H023 119.6 . . ?
C037 C023 C02J 120.7(6) . . ?
C02K C024 H024 120.2 . . ?
C03A C024 H024 120.2 . . ?
C03A C024 C02K 119.6(5) . . ?
C01D C025 H025 119.4 . . ?
C01D C025 C03T 121.1(5) . . ?
C03T C025 H025 119.4 . . ?
C01G C026 H026 120.3 . . ?
C02Z C026 C01G 119.4(5) . . ?
C02Z C026 H026 120.3 . . ?
C01K C027 H02A 109.5 . . ?
C01K C027 H02B 109.5 . . ?
C01K C027 H02C 109.5 . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
C03O C028 H028 120.5 . . ?
C046 C028 H028 120.5 . . ?
C046 C028 C03O 119.0(6) . . ?
C00W C029 H029 120.0 . . ?
C01P C029 C00W 120.0(5) . . ?
C01P C029 H029 120.0 . . ?
C00M C02A H02D 120.9 . . ?
C02Q C02A C00M 118.2(7) . . ?
C02Q C02A H02D 120.9 . . ?
C01W C02B C020 120.3(5) . . ?
C01W C02B H02E 119.9 . . ?
C020 C02B H02E 119.9 . . ?
C04A O02C P00E 120.2(7) . . ?
C01K C02D H02F 109.5 . . ?
C01K C02D H02G 109.5 . . ?
C01K C02D H02H 109.5 . . ?
H02F C02D H02G 109.5 . . ?
H02F C02D H02H 109.5 . . ?
H02G C02D H02H 109.5 . . ?
C022 C02E H02I 119.2 . . ?
C03N C02E C022 121.6(5) . . ?
C03N C02E H02I 119.2 . . ?
C02L C02F C01Q 122.3(5) . . ?
C02U C02F C01Q 119.8(5) . . ?
C02U C02F C02L 117.7(5) . . ?
C01E C02G H02J 120.0 . . ?
C045 C02G C01E 120.1(6) . . ?
C045 C02G H02J 120.0 . . ?
P005 C02H P009 105.7(3) . . ?
P005 C02H H02K 110.6 . . ?
P005 C02H H02L 110.6 . . ?
P009 C02H H02K 110.6 . . ?
P009 C02H H02L 110.6 . . ?
H02K C02H H02L 108.7 . . ?
C01I C02I H02M 119.4 . . ?
C03C C02I C01I 121.2(5) . . ?
C03C C02I H02M 119.4 . . ?
C014 C02J H02N 119.8 . . ?
C023 C02J C014 120.4(7) . . ?
C023 C02J H02N 119.8 . . ?
O00H C02K C024 116.3(4) . . ?
C01Q C02K O00H 120.4(5) . . ?
C01Q C02K C024 123.2(5) . . ?
C02M C02L C02F 122.6(5) . . ?
C02M C02L C02O 118.1(5) . . ?
C02O C02L C02F 119.1(5) . . ?
C02L C02M H02O 119.4 . . ?
C03R C02M C02L 121.1(6) . . ?
C03R C02M H02O 119.4 . . ?
C02P C02N C040 122.7(5) . . ?
C03O C02N C02P 117.6(5) . . ?
C03O C02N C040 119.5(6) . . ?
C03U C02O C02L 119.1(5) . . ?
C03U C02O C044 121.4(6) . . ?
C044 C02O C02L 119.5(6) . . ?
C02V C02P C02N 119.6(5) . . ?
C03I C02P C02N 122.4(5) . . ?
C03I C02P C02V 117.9(6) . . ?
C02A C02Q H02Q 118.9 . . ?
C02T C02Q C02A 122.2(6) . . ?
C02T C02Q H02Q 118.9 . . ?
C036 C02R C01Q 121.8(5) . . ?
C03F C02R C01Q 120.2(4) . . ?
C03F C02R C036 118.0(5) . . ?
C01C C02S H02S 120.1 . . ?
C01C C02S C049 119.8(6) . . ?
C049 C02S H02S 120.1 . . ?
C02Q C02T H02T 120.0 . . ?
C02Q C02T C032 120.1(6) . . ?
C032 C02T H02T 120.0 . . ?
O00F C02U C03K 117.3(5) . . ?
C02F C02U O00F 119.3(5) . . ?
C02F C02U C03K 123.4(5) . . ?
C02P C02V C03P 119.8(6) . . ?
C046 C02V C02P 119.4(6) . . ?
C046 C02V C03P 120.8(6) . . ?
C035 C02W H02W 120.2 . . ?
C035 C02W C03J 119.6(5) . . ?
C03J C02W H02W 120.2 . . ?
C039 C02X H02X 119.6 . . ?
C03W C02X H02X 119.6 . . ?
C03W C02X C039 120.8(5) . . ?
C01Z C02Z C026 121.0(5) . . ?
C01Z C02Z H02Z 119.5 . . ?
C026 C02Z H02Z 119.5 . . ?
C00X C030 H030 119.9 . . ?
C01N C030 C00X 120.2(5) . . ?
C01N C030 H030 119.9 . . ?
C01Y C031 H031 119.7 . . ?
C03W C031 C01Y 120.7(5) . . ?
C03W C031 H031 119.7 . . ?
C01H C032 H032 120.4 . . ?
C02T C032 C01H 119.2(7) . . ?
C02T C032 H032 120.4 . . ?
C01Y C033 P009 120.0(4) . . ?
C01Y C033 C039 118.8(5) . . ?
C039 C033 P009 120.5(4) . . ?
C03H C034 H034 119.4 . . ?
C041 C034 H034 119.4 . . ?
C041 C034 C03H 121.2(6) . . ?
C02W C035 H035 119.7 . . ?
C02W C035 C03F 120.5(5) . . ?
C03F C035 H035 119.7 . . ?
C02R C036 H036 119.5 . . ?
C03J C036 C02R 120.9(5) . . ?
C03J C036 H036 119.5 . . ?
C015 C037 H037 120.0 . . ?
C023 C037 C015 120.0(7) . . ?
C023 C037 H037 120.0 . . ?
C03S C038 C043 119.9(6) . . ?
C03S C038 C04E 120.7(5) . . ?
C043 C038 C04E 119.4(5) . . ?
C02X C039 C033 119.8(5) . . ?
C02X C039 H039 120.1 . . ?
C033 C039 H039 120.1 . . ?
C024 C03A H03I 119.8 . . ?
C024 C03A C03F 120.5(5) . . ?
C03F C03A H03I 119.8 . . ?
C01A C03C H03C 120.2 . . ?
C02I C03C C01A 119.5(5) . . ?
C02I C03C H03C 120.2 . . ?
C00T C03D H03A 109.5 . . ?
C00T C03D H03B 109.5 . . ?
C00T C03D H03D 109.5 . . ?
H03A C03D H03B 109.5 . . ?
H03A C03D H03D 109.5 . . ?
H03B C03D H03D 109.5 . . ?
C01M C03E H03E 120.0 . . ?
C045 C03E C01M 120.1(6) . . ?
C045 C03E H03E 120.0 . . ?
C02R C03F C035 119.9(5) . . ?
C02R C03F C03A 119.3(5) . . ?
C035 C03F C03A 120.9(5) . . ?
C03I C03G H03L 119.8 . . ?
C03I C03G C03X 120.4(6) . . ?
C03X C03G H03L 119.8 . . ?
C034 C03H H03M 120.3 . . ?
C03S C03H C034 119.4(6) . . ?
C03S C03H H03M 120.3 . . ?
C02P C03I H03O 119.3 . . ?
C03G C03I C02P 121.3(6) . . ?
C03G C03I H03O 119.3 . . ?
C02W C03J H03J 119.5 . . ?
C036 C03J C02W 121.1(5) . . ?
C036 C03J H03J 119.5 . . ?
C02U C03K H03K 120.3 . . ?
C03U C03K C02U 119.4(6) . . ?
C03U C03K H03K 120.3 . . ?
C01K C03L H03F 109.5 . . ?
C01K C03L H03G 109.5 . . ?
C01K C03L H03H 109.5 . . ?
H03F C03L H03G 109.5 . . ?
H03F C03L H03H 109.5 . . ?
H03G C03L H03H 109.5 . . ?
C02E C03N H03N 120.1 . . ?
C02E C03N C03T 119.8(5) . . ?
C03T C03N H03N 120.1 . . ?
O00V C03O C028 117.0(6) . . ?
C02N C03O O00V 119.4(5) . . ?
C02N C03O C028 123.5(6) . . ?
C02V C03P H03P 120.0 . . ?
C03X C03P C02V 120.0(6) . . ?
C03X C03P H03P 120.0 . . ?
C01R C03Q C021 120.8(7) . . ?
C01R C03Q H03Q 119.6 . . ?
C021 C03Q H03Q 119.6 . . ?
C02M C03R H03R 119.9 . . ?
C02M C03R C03Z 120.2(7) . . ?
C03Z C03R H03R 119.9 . . ?
C038 C03S H03S 119.5 . . ?
C03H C03S C038 121.0(5) . . ?
C03H C03S H03S 119.5 . . ?
C025 C03T C03N 119.2(6) . . ?
C025 C03T H03T 120.4 . . ?
C03N C03T H03T 120.4 . . ?
C02O C03U H03U 119.5 . . ?
C03K C03U C02O 121.0(6) . . ?
C03K C03U H03U 119.5 . . ?
C02X C03W C031 119.5(5) . . ?
C02X C03W H03W 120.2 . . ?
C031 C03W H03W 120.2 . . ?
C03G C03X H03X 119.8 . . ?
C03P C03X C03G 120.4(6) . . ?
C03P C03X H03X 119.8 . . ?
C03R C03Z H03Z 119.7 . . ?
C044 C03Z C03R 120.6(6) . . ?
C044 C03Z H03Z 119.7 . . ?
C043 C040 C02N 122.6(5) . . ?
C04A C040 C02N 119.7(6) . . ?
C04A C040 C043 117.6(6) . . ?
C034 C041 H041 119.5 . . ?
C034 C041 C043 121.1(5) . . ?
C043 C041 H041 119.5 . . ?
C038 C043 C040 119.7(5) . . ?
C041 C043 C038 117.4(5) . . ?
C041 C043 C040 122.9(5) . . ?
C02O C044 H044 119.8 . . ?
C03Z C044 C02O 120.5(6) . . ?
C03Z C044 H044 119.8 . . ?
C02G C045 C03E 120.5(6) . . ?
C02G C045 H045 119.8 . . ?
C03E C045 H045 119.8 . . ?
C028 C046 C02V 120.7(5) . . ?
C028 C046 H046 119.7 . . ?
C02V C046 H046 119.7 . . ?
C01R C049 C02S 120.6(6) . . ?
C01R C049 H049 119.7 . . ?
C02S C049 H049 119.7 . . ?
O02C C04A C04G 117.1(6) . . ?
C040 C04A O02C 119.6(6) . . ?
C040 C04A C04G 123.2(6) . . ?
C00T C04B H04A 109.5 . . ?
C00T C04B H04B 109.5 . . ?
C00T C04B H04C 109.5 . . ?
H04A C04B H04B 109.5 . . ?
H04A C04B H04C 109.5 . . ?
H04B C04B H04C 109.5 . . ?
C00T C04C H04D 109.5 . . ?
C00T C04C H04E 109.5 . . ?
C00T C04C H04F 109.5 . . ?
H04D C04C H04E 109.5 . . ?
H04D C04C H04F 109.5 . . ?
H04E C04C H04F 109.5 . . ?
C038 C04E H04G 119.8 . . ?
C04G C04E C038 120.3(6) . . ?
C04G C04E H04G 119.8 . . ?
C04A C04G H04H 120.3 . . ?
C04E C04G C04A 119.5(6) . . ?
C04E C04G H04H 120.3 . . ?
C3 O3 H3 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O2 H2 109.5 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 O4 H4 109.5 . . ?
O4 C2 H2A 109.5 . . ?
O4 C2 H2B 109.5 . . ?
O4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 O5 H5 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 O1 H1 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 O7 H7 109.5 . . ?
O7 C1 H1A 109.5 . . ?
O7 C1 H1B 109.5 . . ?
O7 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H6A O6 H6B 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
Pd01 P005 C00L C014 161.3(4) . . . . ?
Pd01 P005 C00L C015 -20.3(5) . . . . ?
Pd01 P005 C018 C01P 94.2(4) . . . . ?
Pd01 P005 C018 C01T -80.2(4) . . . . ?
Pd01 P005 C02H P009 -30.3(3) . . . . ?
Pd01 P006 C00M C01H -11.3(5) . . . . ?
Pd01 P006 C00M C02A 167.5(4) . . . . ?
Pd01 P006 C00S C011 -33.5(4) . . . . ?
Pd01 P006 C00S C01I 153.4(4) . . . . ?
Pd01 P006 C01F P00C 45.5(3) . . . . ?
Pd02 P007 C013 C00R 6.8(5) . . . . ?
Pd02 P007 C013 C01U -169.4(4) . . . . ?
Pd02 P007 C01C C021 -89.9(5) . . . . ?
Pd02 P007 C01C C02S 85.6(5) . . . . ?
Pd02 P007 C01X P00B -14.3(3) . . . . ?
Pd03 P009 C01M C01B -11.6(5) . . . . ?
Pd03 P009 C01M C03E 170.5(4) . . . . ?
Pd03 P009 C02H P005 -20.2(3) . . . . ?
Pd03 P009 C033 C01Y -70.6(5) . . . . ?
Pd03 P009 C033 C039 99.9(4) . . . . ?
Pd03 P00B C00N C00X 177.7(4) . . . . ?
Pd03 P00B C00N C012 3.1(5) . . . . ?
Pd03 P00B C01D C022 146.6(4) . . . . ?
Pd03 P00B C01D C025 -37.3(4) . . . . ?
Pd03 P00B C01X P007 37.1(3) . . . . ?
Pd04 P00C C00Q C016 0.3(4) . . . . ?
Pd04 P00C C00Q C01W -177.7(3) . . . . ?
Pd04 P00C C01F P006 -25.7(3) . . . . ?
Pd04 P00C C01G C01O -61.9(4) . . . . ?
Pd04 P00C C01G C026 113.9(4) . . . . ?
P005 C00L C014 C02J 178.5(4) . . . . ?
P005 C00L C015 C037 -178.5(4) . . . . ?
P005 C018 C01P C029 -174.4(4) . . . . ?
P005 C018 C01T C01V 174.3(4) . . . . ?
P006 C00M C01H C032 -179.5(5) . . . . ?
P006 C00M C02A C02Q 179.9(5) . . . . ?
P006 C00S C011 C01A -170.2(4) . . . . ?
P006 C00S C01I C02I 170.7(4) . . . . ?
P007 C013 C01U C01L 174.2(4) . . . . ?
P007 C01C C021 C03Q 176.6(6) . . . . ?
P007 C01C C02S C049 -174.9(5) . . . . ?
P009 C01M C03E C045 179.7(5) . . . . ?
P009 C033 C039 C02X -170.2(4) . . . . ?
P00B C00N C00X C030 -177.3(4) . . . . ?
P00B C00N C012 C01S 176.7(4) . . . . ?
P00B C01D C022 C02E 173.9(4) . . . . ?
P00B C01D C025 C03T -173.3(5) . . . . ?
P00C C00Q C016 C00Z -177.8(4) . . . . ?
P00C C00Q C01W C02B 177.8(4) . . . . ?
P00C C01G C01O C01J 175.2(4) . . . . ?
P00C C01G C026 C02Z -173.9(4) . . . . ?
P00D O00F C02U C02F -78.8(5) . . . . ?
P00D O00F C02U C03K 102.1(5) . . . . ?
P00D O00H C02K C01Q -65.3(6) . . . . ?
P00D O00H C02K C024 118.9(4) . . . . ?
P00E O00V C03O C028 103.7(7) . . . . ?
P00E O00V C03O C02N -78.0(7) . . . . ?
P00E O02C C04A C040 -75.2(10) . . . . ?
P00E O02C C04A C04G 108.4(8) . . . . ?
O00F P00D O00H C02K 35.9(4) . . . . ?
O00F C02U C03K C03U -179.6(5) . . . . ?
O00G P00D O00F C02U 170.3(4) . . . . ?
O00G P00D O00H C02K -76.4(4) . . . . ?
O00H P00D O00F C02U 53.8(4) . . . . ?
O00I P00D O00F C02U -58.4(4) . . . . ?
O00I P00D O00H C02K 153.2(4) . . . . ?
C00L P005 C018 C01P -36.7(5) . . . . ?
C00L P005 C018 C01T 148.8(4) . . . . ?
C00L P005 C02H P009 94.5(3) . . . . ?
C00L C014 C02J C023 -0.7(9) . . . . ?
C00L C015 C037 C023 0.6(8) . . . . ?
C00M P006 C00S C011 -162.7(4) . . . . ?
C00M P006 C00S C01I 24.1(5) . . . . ?
C00M P006 C01F P00C 167.8(3) . . . . ?
C00M C01H C032 C02T 0.4(10) . . . . ?
C00M C02A C02Q C02T -1.1(10) . . . . ?
C00N P00B C01D C022 16.7(5) . . . . ?
C00N P00B C01D C025 -167.2(4) . . . . ?
C00N P00B C01X P007 160.3(3) . . . . ?
C00N C00X C030 C01N 1.1(8) . . . . ?
C00N C012 C01S C01N 0.5(8) . . . . ?
C00Q P00C C01F P006 -150.0(3) . . . . ?
C00Q P00C C01G C01O 65.1(4) . . . . ?
C00Q P00C C01G C026 -119.1(5) . . . . ?
C00Q C01W C02B C020 0.5(8) . . . . ?
C00R C010 C019 C01L -1.4(9) . . . . ?
C00R C013 C01U C01L -2.1(8) . . . . ?
C00S P006 C00M C01H 119.1(4) . . . . ?
C00S P006 C00M C02A -62.0(5) . . . . ?
C00S P006 C01F P00C -80.0(3) . . . . ?
C00S C011 C01A C03C -1.8(8) . . . . ?
C00S C01I C02I C03C -0.2(9) . . . . ?
O00V P00E O02C C04A 42.3(6) . . . . ?
C00X C00N C012 C01S 1.9(8) . . . . ?
C00Z C020 C02B C01W -0.7(8) . . . . ?
C010 C00R C013 P007 -173.6(4) . . . . ?
C010 C00R C013 C01U 2.5(8) . . . . ?
C010 C019 C01L C01U 1.9(9) . . . . ?
C011 C00S C01I C02I -2.3(8) . . . . ?
C011 C01A C03C C02I -0.7(9) . . . . ?
C012 C00N C00X C030 -2.7(8) . . . . ?
C013 P007 C01C C021 39.3(6) . . . . ?
C013 P007 C01C C02S -145.2(5) . . . . ?
C013 P007 C01X P00B -137.8(3) . . . . ?
C013 C00R C010 C019 -0.8(8) . . . . ?
C014 C00L C015 C037 -0.1(8) . . . . ?
C015 C00L C014 C02J 0.1(8) . . . . ?
C016 C00Q C01W C02B -0.2(7) . . . . ?
C016 C00Z C020 C02B 0.7(8) . . . . ?
C018 P005 C00L C014 -66.4(4) . . . . ?
C018 P005 C00L C015 112.0(4) . . . . ?
C018 P005 C02H P009 -158.8(2) . . . . ?
C018 C01P C029 C00W 0.2(8) . . . . ?
C018 C01T C01V C00W -0.1(8) . . . . ?
C019 C01L C01U C013 -0.1(9) . . . . ?
C01B C01E C02G C045 0.4(10) . . . . ?
C01B C01M C03E C045 1.8(9) . . . . ?
C01C P007 C013 C00R -122.6(5) . . . . ?
C01C P007 C013 C01U 61.3(5) . . . . ?
C01C P007 C01X P00B 113.3(3) . . . . ?
C01C C021 C03Q C01R -1.6(12) . . . . ?
C01C C02S C049 C01R -1.6(11) . . . . ?
C01D P00B C00N C00X -52.8(5) . . . . ?
C01D P00B C00N C012 132.5(4) . . . . ?
C01D P00B C01X P007 -87.5(3) . . . . ?
C01D C022 C02E C03N 0.0(8) . . . . ?
C01D C025 C03T C03N -1.9(10) . . . . ?
C01E C01B C01M P009 -178.7(4) . . . . ?
C01E C01B C01M C03E -0.8(8) . . . . ?
C01E C02G C045 C03E 0.5(11) . . . . ?
C01F P006 C00M C01H -134.5(4) . . . . ?
C01F P006 C00M C02A 44.3(5) . . . . ?
C01F P006 C00S C011 91.4(4) . . . . ?
C01F P006 C00S C01I -81.8(5) . . . . ?
C01F P00C C00Q C016 121.7(4) . . . . ?
C01F P00C C00Q C01W -56.3(4) . . . . ?
C01F P00C C01G C01O 173.7(4) . . . . ?
C01F P00C C01G C026 -10.5(5) . . . . ?
C01G P00C C00Q C016 -125.6(4) . . . . ?
C01G P00C C00Q C01W 56.4(4) . . . . ?
C01G P00C C01F P006 100.4(3) . . . . ?
C01G C026 C02Z C01Z -0.8(9) . . . . ?
C01H C00M C02A C02Q -1.2(8) . . . . ?
C01I C00S C011 C01A 3.3(8) . . . . ?
C01I C02I C03C C01A 1.7(9) . . . . ?
C01J C01Z C02Z C026 -1.3(9) . . . . ?
C01M P009 C02H P005 107.6(3) . . . . ?
C01M P009 C033 C01Y 158.6(4) . . . . ?
C01M P009 C033 C039 -30.9(5) . . . . ?
C01M C01B C01E C02G -0.3(9) . . . . ?
C01M C03E C045 C02G -1.6(11) . . . . ?
C01O C01G C026 C02Z 1.8(8) . . . . ?
C01O C01J C01Z C02Z 2.3(9) . . . . ?
C01P C018 C01T C01V -0.2(8) . . . . ?
C01Q C02F C02L C02M 3.3(8) . . . . ?
C01Q C02F C02L C02O 178.9(5) . . . . ?
C01Q C02F C02U O00F 1.0(7) . . . . ?
C01Q C02F C02U C03K -179.9(5) . . . . ?
C01Q C02R C036 C03J 179.5(5) . . . . ?
C01Q C02R C03F C035 179.8(5) . . . . ?
C01Q C02R C03F C03A 0.2(7) . . . . ?
C01S C01N C030 C00X 1.3(9) . . . . ?
C01T C018 C01P C029 0.2(8) . . . . ?
C01V C00W C029 C01P -0.5(8) . . . . ?
C01W C00Q C016 C00Z 0.2(7) . . . . ?
C01X P007 C013 C00R 126.0(5) . . . . ?
C01X P007 C013 C01U -50.1(5) . . . . ?
C01X P007 C01C C021 146.1(5) . . . . ?
C01X P007 C01C C02S -38.4(5) . . . . ?
C01X P00B C00N C00X 52.4(5) . . . . ?
C01X P00B C00N C012 -122.3(4) . . . . ?
C01X P00B C01D C022 -86.3(5) . . . . ?
C01X P00B C01D C025 89.8(4) . . . . ?
C01Y C031 C03W C02X 0.9(8) . . . . ?
C01Y C033 C039 C02X 0.3(8) . . . . ?
C01Z C01J C01O C01G -1.3(8) . . . . ?
C020 C00Z C016 C00Q -0.5(8) . . . . ?
C021 C01C C02S C049 0.6(10) . . . . ?
C022 C01D C025 C03T 3.1(8) . . . . ?
C022 C02E C03N C03T 1.1(9) . . . . ?
C024 C03A C03F C02R -4.2(8) . . . . ?
C024 C03A C03F C035 176.2(5) . . . . ?
C025 C01D C022 C02E -2.1(8) . . . . ?
C026 C01G C01O C01J -0.8(8) . . . . ?
C029 C00W C01V C01T 0.4(8) . . . . ?
C02A C00M C01H C032 1.6(9) . . . . ?
C02A C02Q C02T C032 3.1(11) . . . . ?
O02C P00E O00V C03O 50.4(5) . . . . ?
O02C C04A C04G C04E 177.2(9) . . . . ?
C02E C03N C03T C025 -0.2(10) . . . . ?
C02F C01Q C02K O00H -4.3(7) . . . . ?
C02F C01Q C02K C024 171.2(5) . . . . ?
C02F C01Q C02R C036 8.1(8) . . . . ?
C02F C01Q C02R C03F -174.0(5) . . . . ?
C02F C02L C02M C03R 176.2(5) . . . . ?
C02F C02L C02O C03U 0.2(8) . . . . ?
C02F C02L C02O C044 -177.6(5) . . . . ?
C02F C02U C03K C03U 1.3(9) . . . . ?
C02H P005 C00L C014 42.5(5) . . . . ?
C02H P005 C00L C015 -139.0(4) . . . . ?
C02H P005 C018 C01P -144.2(4) . . . . ?
C02H P005 C018 C01T 41.3(5) . . . . ?
C02H P009 C01M C01B -134.3(4) . . . . ?
C02H P009 C01M C03E 47.8(5) . . . . ?
C02H P009 C033 C01Y 51.8(5) . . . . ?
C02H P009 C033 C039 -137.8(4) . . . . ?
C02J C023 C037 C015 -1.1(9) . . . . ?
C02K C01Q C02F C02L -123.1(5) . . . . ?
C02K C01Q C02F C02U 52.1(7) . . . . ?
C02K C01Q C02R C036 -171.7(5) . . . . ?
C02K C01Q C02R C03F 6.1(7) . . . . ?
C02K C024 C03A C03F 1.7(8) . . . . ?
C02L C02F C02U O00F 176.4(4) . . . . ?
C02L C02F C02U C03K -4.5(8) . . . . ?
C02L C02M C03R C03Z 0.7(9) . . . . ?
C02L C02O C03U C03K -3.5(9) . . . . ?
C02L C02O C044 C03Z 1.9(9) . . . . ?
C02M C02L C02O C03U 176.0(5) . . . . ?
C02M C02L C02O C044 -1.8(8) . . . . ?
C02M C03R C03Z C044 -0.7(10) . . . . ?
C02N C02P C02V C03P 179.0(6) . . . . ?
C02N C02P C02V C046 -2.2(9) . . . . ?
C02N C02P C03I C03G 178.6(6) . . . . ?
C02N C040 C043 C038 -176.5(6) . . . . ?
C02N C040 C043 C041 5.9(10) . . . . ?
C02N C040 C04A O02C 1.8(12) . . . . ?
C02N C040 C04A C04G 178.0(8) . . . . ?
C02O C02L C02M C03R 0.6(8) . . . . ?
C02P C02N C03O O00V 178.1(6) . . . . ?
C02P C02N C03O C028 -3.7(10) . . . . ?
C02P C02N C040 C043 56.3(9) . . . . ?
C02P C02N C040 C04A -127.1(8) . . . . ?
C02P C02V C03P C03X 3.3(9) . . . . ?
C02P C02V C046 C028 -1.5(10) . . . . ?
C02Q C02T C032 C01H -2.7(11) . . . . ?
C02R C01Q C02F C02L 57.0(7) . . . . ?
C02R C01Q C02F C02U -127.8(5) . . . . ?
C02R C01Q C02K O00H 175.5(4) . . . . ?
C02R C01Q C02K C024 -8.9(7) . . . . ?
C02R C036 C03J C02W -0.1(8) . . . . ?
C02S C01C C021 C03Q 1.0(11) . . . . ?
C02U C02F C02L C02M -172.0(5) . . . . ?
C02U C02F C02L C02O 3.6(7) . . . . ?
C02U C03K C03U C02O 2.8(9) . . . . ?
C02V C02P C03I C03G 1.5(9) . . . . ?
C02V C03P C03X C03G -0.4(10) . . . . ?
C02W C035 C03F C02R 1.5(8) . . . . ?
C02W C035 C03F C03A -178.9(5) . . . . ?
C030 C01N C01S C012 -2.1(9) . . . . ?
C031 C01Y C033 P009 168.7(4) . . . . ?
C031 C01Y C033 C039 -1.9(8) . . . . ?
C033 P009 C01M C01B 117.5(4) . . . . ?
C033 P009 C01M C03E -60.4(5) . . . . ?
C033 P009 C02H P005 -145.9(3) . . . . ?
C033 C01Y C031 C03W 1.3(8) . . . . ?
C034 C03H C03S C038 -0.7(9) . . . . ?
C034 C041 C043 C038 2.0(9) . . . . ?
C034 C041 C043 C040 179.6(6) . . . . ?
C035 C02W C03J C036 -0.8(9) . . . . ?
C036 C02R C03F C035 -2.3(7) . . . . ?
C036 C02R C03F C03A 178.1(5) . . . . ?
C037 C023 C02J C014 1.2(10) . . . . ?
C038 C04E C04G C04A 1.7(14) . . . . ?
C039 C02X C03W C031 -2.4(8) . . . . ?
C03A C024 C02K O00H -179.1(5) . . . . ?
C03A C024 C02K C01Q 5.2(8) . . . . ?
C03F C02R C036 C03J 1.6(8) . . . . ?
C03H C034 C041 C043 0.5(10) . . . . ?
C03I C02P C02V C03P -3.8(9) . . . . ?
C03I C02P C02V C046 175.0(6) . . . . ?
C03I C03G C03X C03P -1.9(11) . . . . ?
C03J C02W C035 C03F 0.1(9) . . . . ?
C03O C028 C046 C02V 2.5(10) . . . . ?
C03O C02N C02P C02V 4.6(9) . . . . ?
C03O C02N C02P C03I -172.4(6) . . . . ?
C03O C02N C040 C043 -126.9(7) . . . . ?
C03O C02N C040 C04A 49.7(10) . . . . ?
C03P C02V C046 C028 177.3(6) . . . . ?
C03Q C01R C049 C02S 1.0(11) . . . . ?
C03R C03Z C044 C02O -0.6(10) . . . . ?
C03S C038 C043 C040 178.5(6) . . . . ?
C03S C038 C043 C041 -3.7(9) . . . . ?
C03S C038 C04E C04G 177.1(8) . . . . ?
C03U C02O C044 C03Z -175.9(6) . . . . ?
C03W C02X C039 C033 1.8(8) . . . . ?
C03X C03G C03I C02P 1.4(10) . . . . ?
O03Y P00E O00V C03O 166.5(5) . . . . ?
O03Y P00E O02C C04A -68.4(8) . . . . ?
C040 C02N C02P C02V -178.5(6) . . . . ?
C040 C02N C02P C03I 4.5(9) . . . . ?
C040 C02N C03O O00V 1.1(10) . . . . ?
C040 C02N C03O C028 179.3(7) . . . . ?
C040 C04A C04G C04E 0.9(15) . . . . ?
C041 C034 C03H C03S -1.1(10) . . . . ?
O042 P00E O00V C03O -58.7(6) . . . . ?
O042 P00E O02C C04A 156.6(6) . . . . ?
C043 C038 C03S C03H 3.2(9) . . . . ?
C043 C038 C04E C04G 0.1(11) . . . . ?
C043 C040 C04A O02C 178.6(7) . . . . ?
C043 C040 C04A C04G -5.2(13) . . . . ?
C044 C02O C03U C03K 174.3(6) . . . . ?
C046 C028 C03O O00V 178.4(6) . . . . ?
C046 C028 C03O C02N 0.2(11) . . . . ?
C046 C02V C03P C03X -175.5(6) . . . . ?
C049 C01R C03Q C021 0.5(12) . . . . ?
C04A C040 C043 C038 6.8(10) . . . . ?
C04A C040 C043 C041 -170.8(7) . . . . ?
C04E C038 C03S C03H -173.8(6) . . . . ?
C04E C038 C043 C040 -4.4(9) . . . . ?
C04E C038 C043 C041 173.4(6) . . . . ?

_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 1.890
_oxdiff_exptl_absorpt_empirical_full_min 0.664
####################################################################### 
# 
# 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_achiral_sq
_database_code_depnum_ccdc_archive 'CCDC 2343120'
loop_
_audit_author_name
_audit_author_address
'Hongwen Deng'
;Xiamen University
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C85 H82 N2 P6 Pd4 S2, C2 H3 O2, C2 H4 O2'
_chemical_formula_sum            'C92.54 H86 Cl N2 O4 P6 Pd4 S2'
_chemical_formula_weight         2001.10
_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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.66120(10)
_cell_length_b                   17.71950(10)
_cell_length_c                   26.4989(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.3760(10)
_cell_angle_gamma                90
_cell_volume                     9229.20(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42544
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.0610
_cell_measurement_theta_min      2.4550
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.191
_exptl_absorpt_coefficient_mu    8.243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4041
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            72637
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.910
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00 119.00   0.50    0.05    --   47.87  57.00 -53.00  152
  2  ω     98.00 173.00   0.50    0.18    --  105.19  61.00-150.00  150
  3  ω    101.00 174.00   0.50    0.18    --  105.19  45.00-120.00  146
  4  ω     92.00 174.00   0.50    0.18    --  105.19  57.00 -53.00  164
  5  ω     35.00 103.00   0.50    0.18    --  105.19 -77.00 -30.00  136
  6  ω     47.00  72.00   0.50    0.18    --  105.19 -61.00 -30.00   50
  7  ω     39.00  66.00   0.50    0.18    --  105.19 -61.00-150.00   54
  8  ω     39.00  73.00   0.50    0.18    --  105.19 -61.00   0.00   68
  9  ω     33.00  60.00   0.50    0.18    --  105.19 -61.00  60.00   54
 10  ω     47.00  72.00   0.50    0.18    --  105.19 -61.00 120.00   50
 11  ω    -23.00  62.00   0.50    0.05    --   47.87 -57.00 164.00  170
 12  ω     33.00  68.00   0.50    0.18    --  105.19 -57.00 164.00   70
 13  ω     41.00  67.00   0.50    0.18    --  105.19 -95.00 150.00   52
 14  ω     74.00 100.00   0.50    0.18    --  105.19 -95.00 150.00   52
 15  ω     35.00  61.00   0.50    0.18    --  105.19 -95.00 -90.00   52
 16  ω    -57.00  24.00   0.50    0.05    --  -47.87  57.00 -53.00  162
 17  ω    -63.00 -30.00   0.50    0.18    --  -99.00  57.00 -53.00   66
 18  ω    -69.00 -30.00   0.50    0.18    --  -99.00  61.00 -30.00   78
 19  ω    -66.00 -33.00   0.50    0.18    --  -99.00  61.00  90.00   66
 20  ω    -56.00 -28.00   0.50    0.18    --  -99.00  61.00 150.00   56
 21  ω   -172.00-108.00   0.50    0.18    --  -99.00 -15.00  30.00  128
 22  ω   -169.00-127.00   0.50    0.18    --  -99.00 -57.00 164.00   84
 23  ω   -106.00 -80.00   0.50    0.05    --  -47.87 -57.00 164.00   52
 24  ω   -119.00 -74.00   0.50    0.05    --  -47.87-125.00 -60.00   90
 25  ω   -119.00 -75.00   0.50    0.05    --  -47.87-125.00 -90.00   88
;
_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      -0.0407778000
_diffrn_orient_matrix_UB_12      -0.0331022000
_diffrn_orient_matrix_UB_13      0.0437366000
_diffrn_orient_matrix_UB_21      -0.0415265000
_diffrn_orient_matrix_UB_22      -0.0485951000
_diffrn_orient_matrix_UB_23      -0.0378246000
_diffrn_orient_matrix_UB_31      0.0525060000
_diffrn_orient_matrix_UB_32      -0.0640417000
_diffrn_orient_matrix_UB_33      0.0061497000
_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                16657
_reflns_number_total             18705
_reflns_odcompleteness_completeness 99.85
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         18705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.028
_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)+(0.0506P)²+26.2121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00O(H00a,H00b), C00U(H00c,H00d), C00X(H00e,H00f)
2.b Me refined with riding coordinates:
 C2(H2a,H2b,H2c)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00Q(H00Q), C00W(H00W), C00Y(H00Y), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01D(H01f), C01E(H01g),
 C01F(H01h), C01G(H01i), C01H(H01j), C01I(H01k), C01J(H01l), C01K(H01m),
 C01L(H01n), C01N(H01o), C01O(H01p), C01P(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), C028(H028), C02A(H02d), C02B(H02e), C02C(H02f), C02D(H02g),
 C02F(H02k), C02G(H02l), C02I(H02m), C02J(H02n), C02K(H02o), C02M(H02s),
 C02N(H02t), C02O(H02u), C02Q(H02v), C02T(H02z)
2.d Tetrahedral OH refined with riding coordinates:
 O5(H5)
2.e Idealised Me refined as rotating group:
 C01C(H01c,H01d,H01e), C029(H02a,H02b,H02c), C02E(H02h,H02i,H02j), C02L(H02p,
 H02q,H02r), C02S(H02w,H02x,H02y), C02X(H02,H,Ha), C7(H7a,H7b,H7c)
;
_atom_sites_solution_hydrogens   geom
_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 0.05462(2) 0.02421(2) 0.75066(2) 0.03469(7) Uani 1 1 d . . . . .
Pd02 Pd 0.01465(2) 0.16505(2) 0.80198(2) 0.03481(8) Uani 1 1 d . . . . .
Pd03 Pd -0.09570(2) 0.16483(2) 0.74676(2) 0.03527(8) Uani 1 1 d . . . . .
Pd04 Pd -0.01886(2) 0.09796(2) 0.66458(2) 0.03574(8) Uani 1 1 d . . . . .
S005 S -0.06310(5) 0.03806(5) 0.73506(4) 0.03524(19) Uani 1 1 d . . . . .
S006 S 0.06316(5) 0.14784(6) 0.72201(4) 0.0359(2) Uani 1 1 d . . . . .
P007 P -0.10613(5) 0.03907(6) 0.62231(4) 0.0408(2) Uani 1 1 d . . . . .
P008 P 0.16929(5) 0.03375(6) 0.76336(4) 0.0394(2) Uani 1 1 d . . . . .
P009 P -0.10350(5) 0.28562(6) 0.77713(4) 0.0395(2) Uani 1 1 d . . . . .
P00A P 0.11870(5) 0.14765(6) 0.84395(4) 0.0403(2) Uani 1 1 d . . . . .
P00B P -0.05497(6) 0.19972(6) 0.86563(4) 0.0419(2) Uani 1 1 d . . . . .
P00C P -0.18991(5) 0.14671(7) 0.69272(4) 0.0418(2) Uani 1 1 d . . . . .
N00D N 0.0296(2) -0.1380(2) 0.79213(17) 0.0502(9) Uani 1 1 d . . . . .
N00E N 0.0393(2) 0.1937(2) 0.57682(14) 0.0499(9) Uani 1 1 d . . . . .
C00F C 0.0402(2) -0.0795(3) 0.77639(18) 0.0447(10) Uani 1 1 d . . . . .
C00G C 0.0189(2) 0.1553(3) 0.60766(18) 0.0453(10) Uani 1 1 d . . . . .
C00H C -0.1761(2) 0.3440(3) 0.75939(17) 0.0427(9) Uani 1 1 d . . . . .
C00I C -0.2056(2) 0.2213(3) 0.64630(18) 0.0486(10) Uani 1 1 d . . . . .
C00J C -0.2676(2) 0.1419(3) 0.7781(2) 0.0498(11) Uani 1 1 d . . . . .
H00J H -0.226684 0.157863 0.794608 0.060 Uiso 1 1 calc R U . . .
C00K C 0.2181(2) 0.0527(3) 0.70743(18) 0.0441(10) Uani 1 1 d . . . . .
C00L C -0.1013(2) -0.0630(3) 0.62424(17) 0.0450(10) Uani 1 1 d . . . . .
C00M C -0.1714(2) 0.3996(3) 0.72244(19) 0.0492(11) Uani 1 1 d . . . . .
H00M H -0.128623 0.409338 0.707808 0.059 Uiso 1 1 calc R U . . .
C00N C 0.1219(2) 0.0792(3) 0.89491(17) 0.0473(10) Uani 1 1 d . . . . .
C00O C 0.1885(2) 0.1159(3) 0.80386(17) 0.0447(10) Uani 1 1 d . . . . .
H00A H 0.201865 0.158533 0.782019 0.054 Uiso 1 1 calc R U . . .
H00B H 0.228286 0.103451 0.825944 0.054 Uiso 1 1 calc R U . . .
C00P C 0.1526(2) 0.2354(3) 0.86981(18) 0.0481(10) Uani 1 1 d . . . . .
C00Q C 0.2861(2) 0.0765(3) 0.71312(19) 0.0468(10) Uani 1 1 d . . . . .
H00Q H 0.306085 0.081815 0.745906 0.056 Uiso 1 1 calc R U . . .
C00R C 0.2104(2) -0.0501(3) 0.79058(18) 0.0474(10) Uani 1 1 d . . . . .
C00S C -0.2685(2) 0.1304(3) 0.72656(19) 0.0474(10) Uani 1 1 d . . . . .
C00T C -0.0320(2) 0.3481(3) 0.7650(2) 0.0490(11) Uani 1 1 d . . . . .
C00U C -0.1073(3) 0.2815(3) 0.84618(18) 0.0519(11) Uani 1 1 d . . . . .
H00C H -0.154851 0.274788 0.856840 0.062 Uiso 1 1 calc R U . . .
H00D H -0.088973 0.328440 0.861459 0.062 Uiso 1 1 calc R U . . .
C00V C -0.0174(2) 0.2295(3) 0.92672(18) 0.0494(11) Uani 1 1 d . . . . .
C00W C -0.0408(3) -0.0985(3) 0.63983(18) 0.0497(11) Uani 1 1 d . . . . .
H00W H -0.002811 -0.068644 0.650243 0.060 Uiso 1 1 calc R U . . .
C00X C -0.1875(2) 0.0619(3) 0.65155(17) 0.0437(10) Uani 1 1 d . . . . .
H00E H -0.201362 0.017853 0.671821 0.052 Uiso 1 1 calc R U . . .
H00F H -0.222184 0.068499 0.624200 0.052 Uiso 1 1 calc R U . . .
C00Y C -0.1564(3) -0.1077(3) 0.6089(2) 0.0555(12) Uani 1 1 d . . . . .
H00Y H -0.197767 -0.084820 0.597733 0.067 Uiso 1 1 calc R U . . .
C00Z C -0.1154(2) 0.0591(3) 0.55472(17) 0.0469(10) Uani 1 1 d . . . . .
C010 C -0.1196(2) 0.1317(3) 0.88410(18) 0.0495(11) Uani 1 1 d . . . . .
C011 C -0.1506(3) 0.2662(3) 0.6333(2) 0.0556(12) Uani 1 1 d . . . . .
H011 H -0.108544 0.261054 0.651297 0.067 Uiso 1 1 calc R U . . .
C012 C -0.3251(3) 0.1308(3) 0.8060(2) 0.0610(13) Uani 1 1 d . . . . .
H012 H -0.323786 0.138867 0.841490 0.073 Uiso 1 1 calc R U . . .
C013 C -0.2407(2) 0.3320(3) 0.7804(2) 0.0509(11) Uani 1 1 d . . . . .
H013 H -0.245639 0.294311 0.805488 0.061 Uiso 1 1 calc R U . . .
C014 C -0.2671(3) 0.2309(3) 0.6198(2) 0.0662(15) Uani 1 1 d . . . . .
H014 H -0.305402 0.201333 0.628428 0.079 Uiso 1 1 calc R U . . .
C015 C -0.2957(3) 0.3732(3) 0.7653(2) 0.0547(12) Uani 1 1 d . . . . .
H015 H -0.338503 0.364525 0.780188 0.066 Uiso 1 1 calc R U . . .
C016 C 0.0092(2) 0.3335(3) 0.7236(2) 0.0541(12) Uani 1 1 d . . . . .
H016 H 0.000379 0.291056 0.702489 0.065 Uiso 1 1 calc R U . . .
C017 C 0.3237(3) 0.0921(3) 0.6710(2) 0.0571(13) Uani 1 1 d . . . . .
H017 H 0.369535 0.108573 0.674917 0.068 Uiso 1 1 calc R U . . .
C018 C 0.1898(2) 0.0456(3) 0.65957(18) 0.0504(11) Uani 1 1 d . . . . .
H018 H 0.143857 0.029932 0.655283 0.060 Uiso 1 1 calc R U . . .
C019 C 0.1588(3) 0.2952(3) 0.8377(2) 0.0604(13) Uani 1 1 d . . . . .
H019 H 0.146547 0.289239 0.803020 0.072 Uiso 1 1 calc R U . . .
C01A C -0.0068(3) 0.1781(3) 0.96510(18) 0.0567(12) Uani 1 1 d . . . . .
H01A H -0.021281 0.127302 0.960767 0.068 Uiso 1 1 calc R U . . .
C01B C -0.1566(3) 0.3185(3) 0.5941(2) 0.0668(15) Uani 1 1 d . . . . .
H01B H -0.118634 0.348641 0.585397 0.080 Uiso 1 1 calc R U . . .
C01C C 0.0675(3) -0.2206(3) 0.8588(2) 0.0563(12) Uani 1 1 d . . . . .
H01C H 0.114236 -0.219099 0.846684 0.084 Uiso 1 1 calc R U . . .
H01D H 0.059712 -0.268888 0.875765 0.084 Uiso 1 1 calc R U . . .
H01E H 0.060716 -0.179154 0.882578 0.084 Uiso 1 1 calc R U . . .
C01D C -0.1159(3) 0.0568(3) 0.8697(2) 0.0569(12) Uani 1 1 d . . . . .
H01F H -0.079789 0.040336 0.849213 0.068 Uiso 1 1 calc R U . . .
C01E C 0.1790(3) 0.0670(4) 0.9248(2) 0.0652(15) Uani 1 1 d . . . . .
H01G H 0.218535 0.096751 0.919984 0.078 Uiso 1 1 calc R U . . .
C01F C 0.2948(3) 0.0839(3) 0.6233(2) 0.0598(13) Uani 1 1 d . . . . .
H01H H 0.321020 0.093846 0.594422 0.072 Uiso 1 1 calc R U . . .
C01G C -0.0353(3) -0.1764(3) 0.6403(2) 0.0619(14) Uani 1 1 d . . . . .
H01I H 0.006270 -0.199664 0.650567 0.074 Uiso 1 1 calc R U . . .
C01H C 0.2649(3) -0.1841(4) 0.8281(3) 0.0710(17) Uani 1 1 d . . . . .
H01J H 0.283700 -0.229933 0.840782 0.085 Uiso 1 1 calc R U . . .
C01I C -0.0898(3) 0.0279(4) 0.4687(2) 0.0670(15) Uani 1 1 d . . . . .
H01K H -0.070989 -0.006432 0.445285 0.080 Uiso 1 1 calc R U . . .
C01J C -0.0882(3) 0.0107(3) 0.5200(2) 0.0614(13) Uani 1 1 d . . . . .
H01L H -0.067929 -0.035230 0.531247 0.074 Uiso 1 1 calc R U . . .
C01K C 0.2048(3) -0.1153(3) 0.7629(2) 0.0594(13) Uani 1 1 d . . . . .
H01M H 0.181702 -0.115090 0.730988 0.071 Uiso 1 1 calc R U . . .
C01L C -0.1182(3) 0.0939(4) 0.4518(2) 0.0666(15) Uani 1 1 d . . . . .
H01N H -0.120044 0.105089 0.416756 0.080 Uiso 1 1 calc R U . . .
C01M C -0.1746(3) 0.1553(4) 0.91372(19) 0.0592(13) Uani 1 1 d . . . . .
C01N C -0.0190(3) 0.4115(3) 0.7953(2) 0.0614(14) Uani 1 1 d . . . . .
H01O H -0.047578 0.422152 0.822824 0.074 Uiso 1 1 calc R U . . .
C01O C 0.1827(3) 0.3647(3) 0.8549(2) 0.0691(16) Uani 1 1 d . . . . .
H01P H 0.187816 0.405131 0.831700 0.083 Uiso 1 1 calc R U . . .
C01P C -0.3283(2) 0.1037(3) 0.7031(2) 0.0586(13) Uani 1 1 d . . . . .
H01Q H -0.329324 0.092973 0.667975 0.070 Uiso 1 1 calc R U . . .
C01Q C 0.0178(2) -0.2126(3) 0.8142(2) 0.0529(12) Uani 1 1 d . . . . .
C01R C 0.0650(3) 0.0336(3) 0.9020(2) 0.0615(13) Uani 1 1 d . . . . .
H01R H 0.025562 0.040084 0.880991 0.074 Uiso 1 1 calc R U . . .
C01S C -0.1444(3) 0.1442(4) 0.4863(2) 0.0694(15) Uani 1 1 d . . . . .
H01S H -0.162762 0.191092 0.475108 0.083 Uiso 1 1 calc R U . . .
C01T C -0.1439(3) 0.1264(3) 0.5370(2) 0.0624(14) Uani 1 1 d . . . . .
H01T H -0.163288 0.160523 0.560284 0.075 Uiso 1 1 calc R U . . .
C01U C -0.1648(3) 0.0055(4) 0.8849(2) 0.0694(16) Uani 1 1 d . . . . .
H01U H -0.161210 -0.046238 0.875889 0.083 Uiso 1 1 calc R U . . .
C01V C -0.2179(3) 0.3264(3) 0.5678(2) 0.0688(15) Uani 1 1 d . . . . .
H01V H -0.222211 0.361556 0.540792 0.083 Uiso 1 1 calc R U . . .
C01W C -0.2898(3) 0.4276(3) 0.7286(2) 0.0585(13) Uani 1 1 d . . . . .
H01W H -0.328461 0.456221 0.718091 0.070 Uiso 1 1 calc R U . . .
C01X C -0.1507(3) -0.1860(3) 0.6101(2) 0.0680(16) Uani 1 1 d . . . . .
H01X H -0.188540 -0.216291 0.599952 0.082 Uiso 1 1 calc R U . . .
C01Y C -0.2269(3) 0.4406(3) 0.7068(2) 0.0556(12) Uani 1 1 d . . . . .
H01Y H -0.222739 0.477673 0.681175 0.067 Uiso 1 1 calc R U . . .
C01Z C 0.1794(3) 0.0114(4) 0.9620(2) 0.0788(19) Uani 1 1 d . . . . .
H01Z H 0.219157 0.003189 0.982349 0.095 Uiso 1 1 calc R U . . .
C020 C 0.2332(3) -0.1819(3) 0.7819(3) 0.0707(16) Uani 1 1 d . . . . .
H020 H 0.230279 -0.226582 0.762164 0.085 Uiso 1 1 calc R U . . .
C021 C 0.2283(3) 0.0612(3) 0.6177(2) 0.0614(13) Uani 1 1 d . . . . .
H021 H 0.208435 0.056281 0.584859 0.074 Uiso 1 1 calc R U . . .
C022 C -0.2728(3) 0.2829(4) 0.5812(3) 0.0761(18) Uani 1 1 d . . . . .
H022 H -0.315141 0.288745 0.563558 0.091 Uiso 1 1 calc R U . . .
C023 C -0.0906(4) -0.2202(3) 0.6258(2) 0.0714(17) Uani 1 1 d . . . . .
H023 H -0.087235 -0.273657 0.626565 0.086 Uiso 1 1 calc R U . . .
C024 C 0.0347(3) 0.4581(3) 0.7857(3) 0.081(2) Uani 1 1 d . . . . .
H024 H 0.044546 0.499957 0.807037 0.097 Uiso 1 1 calc R U . . .
C025 C 0.0054(3) 0.3035(3) 0.9333(2) 0.0671(15) Uani 1 1 d . . . . .
H025 H -0.000090 0.339217 0.906773 0.081 Uiso 1 1 calc R U . . .
C026 C 0.0645(3) 0.2478(4) 0.53994(19) 0.0628(14) Uani 1 1 d . . . . .
C027 C -0.2243(3) 0.1042(4) 0.9273(2) 0.0700(16) Uani 1 1 d . . . . .
C028 C 0.2439(3) -0.0513(4) 0.8369(2) 0.0697(16) Uani 1 1 d . . . . .
H028 H 0.249724 -0.006148 0.855853 0.084 Uiso 1 1 calc R U . . .
C029 C 0.0318(3) -0.2700(3) 0.7731(2) 0.0628(14) Uani 1 1 d . . . . .
H02A H -0.000460 -0.262656 0.744775 0.094 Uiso 1 1 calc R U . . .
H02B H 0.026694 -0.321100 0.786663 0.094 Uiso 1 1 calc R U . . .
H02C H 0.078342 -0.263337 0.761360 0.094 Uiso 1 1 calc R U . . .
C02A C 0.0251(3) 0.2002(4) 1.0103(2) 0.0684(16) Uani 1 1 d . . . . .
H02D H 0.032786 0.164088 1.036284 0.082 Uiso 1 1 calc R U . . .
C02B C 0.1689(3) 0.2469(4) 0.9213(2) 0.0692(15) Uani 1 1 d . . . . .
H02E H 0.164401 0.206513 0.944641 0.083 Uiso 1 1 calc R U . . .
C02C C 0.1228(3) -0.0312(4) 0.9692(3) 0.0750(17) Uani 1 1 d . . . . .
H02F H 0.123063 -0.068254 0.995101 0.090 Uiso 1 1 calc R U . . .
C02D C -0.3853(3) 0.1076(3) 0.7816(3) 0.0667(15) Uani 1 1 d . . . . .
H02G H -0.425724 0.102024 0.800136 0.080 Uiso 1 1 calc R U . . .
C02E C -0.0557(3) -0.2145(4) 0.8316(3) 0.0738(17) Uani 1 1 d . . . . .
H02H H -0.065493 -0.264245 0.845866 0.111 Uiso 1 1 calc R U . . .
H02I H -0.086573 -0.204957 0.802701 0.111 Uiso 1 1 calc R U . . .
H02J H -0.062154 -0.175626 0.857307 0.111 Uiso 1 1 calc R U . . .
C02F C 0.0621(3) 0.3809(3) 0.7139(3) 0.0703(16) Uani 1 1 d . . . . .
H02K H 0.090433 0.370752 0.686184 0.084 Uiso 1 1 calc R U . . .
C02G C -0.3860(3) 0.0930(3) 0.7311(3) 0.0697(17) Uani 1 1 d . . . . .
H02L H -0.426517 0.075148 0.714938 0.084 Uiso 1 1 calc R U . . .
C02I C 0.2692(4) -0.1198(5) 0.8554(3) 0.087(2) Uani 1 1 d . . . . .
H02M H 0.290035 -0.121282 0.888169 0.104 Uiso 1 1 calc R U . . .
C02J C 0.0656(4) -0.0211(3) 0.9396(2) 0.0757(17) Uani 1 1 d . . . . .
H02N H 0.026416 -0.051321 0.944688 0.091 Uiso 1 1 calc R U . . .
C02K C 0.1985(3) 0.3752(4) 0.9041(3) 0.0752(17) Uani 1 1 d . . . . .
H02O H 0.214666 0.422982 0.915370 0.090 Uiso 1 1 calc R U . . .
C02L C 0.1361(3) 0.2257(5) 0.5269(3) 0.093(2) Uani 1 1 d . . . . .
H02P H 0.153209 0.260279 0.501340 0.139 Uiso 1 1 calc R U . . .
H02Q H 0.136067 0.174027 0.513648 0.139 Uiso 1 1 calc R U . . .
H02R H 0.165389 0.228244 0.557296 0.139 Uiso 1 1 calc R U . . .
C02M C 0.0455(3) 0.2737(4) 1.0175(2) 0.0744(17) Uani 1 1 d . . . . .
H02S H 0.065794 0.289131 1.048759 0.089 Uiso 1 1 calc R U . . .
C02N C -0.2185(3) 0.0300(4) 0.9131(2) 0.0778(19) Uani 1 1 d . . . . .
H02T H -0.252215 -0.005191 0.922950 0.093 Uiso 1 1 calc R U . . .
C02O C 0.0362(4) 0.3244(4) 0.9789(3) 0.085(2) Uani 1 1 d . . . . .
H02U H 0.051048 0.375051 0.983374 0.102 Uiso 1 1 calc R U . . .
C02Q C 0.0750(3) 0.4434(4) 0.7438(3) 0.086(2) Uani 1 1 d . . . . .
H02V H 0.111274 0.476505 0.736024 0.103 Uiso 1 1 calc R U . . .
C02S C 0.0171(4) 0.2452(5) 0.4946(2) 0.089(2) Uani 1 1 d . . . . .
H02W H 0.018347 0.194742 0.479506 0.133 Uiso 1 1 calc R U . . .
H02X H 0.031474 0.282614 0.469750 0.133 Uiso 1 1 calc R U . . .
H02Y H -0.029277 0.256584 0.504912 0.133 Uiso 1 1 calc R U . . .
C02T C 0.1914(4) 0.3172(4) 0.9381(3) 0.085(2) Uani 1 1 d . . . . .
H02Z H 0.201910 0.325090 0.972920 0.102 Uiso 1 1 calc R U . . .
C02X C 0.0621(4) 0.3238(4) 0.5659(3) 0.092(2) Uani 1 1 d . . . . .
H02 H 0.081926 0.362277 0.544124 0.139 Uiso 1 1 calc R U . . .
H H 0.088040 0.321437 0.597907 0.139 Uiso 1 1 calc R U . . .
HA H 0.014707 0.336994 0.572513 0.139 Uiso 1 1 calc R U . . .
O2 O 0.1890(5) 0.6710(4) 1.0458(3) 0.152(3) Uani 1 1 d . . . . .
O4 O 0.1173(5) 0.6300(5) 0.9813(4) 0.187(4) Uani 1 1 d . . . . .
C7 C 0.1735(4) 0.7456(5) 0.9698(3) 0.094(2) Uani 1 1 d . . . . .
H7A H 0.187127 0.729262 0.936209 0.140 Uiso 1 1 calc R U . . .
H7B H 0.209861 0.776376 0.985301 0.140 Uiso 1 1 calc R U . . .
H7C H 0.131768 0.775649 0.966830 0.140 Uiso 1 1 calc R U . . .
C1 C 0.1612(7) 0.6784(6) 1.0019(5) 0.132(4) Uani 1 1 d . . . . .
C2 C 0.1953(5) 0.4860(6) 1.0289(5) 0.140(5) Uani 1 1 d . . . . .
H2A H 0.209354 0.435307 1.018812 0.211 Uiso 1 1 calc R U . . .
H2B H 0.183177 0.515686 0.998817 0.211 Uiso 1 1 calc R U . . .
H2C H 0.232843 0.510790 1.047445 0.211 Uiso 1 1 calc R U . . .
C4 C 0.1413(7) 0.4811(7) 1.0587(5) 0.152(5) Uani 1 1 d . . . . .
O5 O 0.1208(10) 0.5445(7) 1.0729(6) 0.419(15) Uani 1 1 d . . . . .
H5 H 0.097664 0.564755 1.049567 0.629 Uiso 1 1 calc R U . . .
O6 O 0.1201(6) 0.4207(4) 1.0866(3) 0.208(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 Pd02 2.9574(4) . ?
Pd01 Pd04 2.9731(4) . ?
Pd01 S005 2.3543(9) . ?
Pd01 S006 2.3259(10) . ?
Pd01 P008 2.2777(10) . ?
Pd01 C00F 1.983(5) . ?
Pd02 Pd03 2.5877(4) . ?
Pd02 S006 2.3644(10) . ?
Pd02 P00A 2.3254(11) . ?
Pd02 P00B 2.2820(12) . ?
Pd03 Pd04 2.9302(4) . ?
Pd03 S005 2.3584(10) . ?
Pd03 P009 2.2931(11) . ?
Pd03 P00C 2.3360(11) . ?
Pd04 S005 2.3343(10) . ?
Pd04 S006 2.3621(10) . ?
Pd04 P007 2.2793(11) . ?
Pd04 C00G 1.978(5) . ?
P007 C00L 1.811(5) . ?
P007 C00X 1.840(5) . ?
P007 C00Z 1.831(5) . ?
P008 C00K 1.817(5) . ?
P008 C00O 1.843(5) . ?
P008 C00R 1.831(5) . ?
P009 C00H 1.815(5) . ?
P009 C00T 1.824(5) . ?
P009 C00U 1.835(5) . ?
P00A C00N 1.815(5) . ?
P00A C00O 1.844(5) . ?
P00A C00P 1.820(5) . ?
P00B C00U 1.843(5) . ?
P00B C00V 1.840(5) . ?
P00B C010 1.827(5) . ?
P00C C00I 1.827(5) . ?
P00C C00S 1.828(5) . ?
P00C C00X 1.858(5) . ?
N00D C00F 1.139(6) . ?
N00D C01Q 1.466(6) . ?
N00E C00G 1.144(6) . ?
N00E C026 1.464(6) . ?
C00H C00M 1.394(7) . ?
C00H C013 1.414(6) . ?
C00I C011 1.391(7) . ?
C00I C014 1.393(7) . ?
C00J H00J 0.9500 . ?
C00J C00S 1.380(7) . ?
C00J C012 1.381(7) . ?
C00K C00Q 1.405(6) . ?
C00K C018 1.378(7) . ?
C00L C00W 1.400(7) . ?
C00L C00Y 1.395(7) . ?
C00M H00M 0.9500 . ?
C00M C01Y 1.367(7) . ?
C00N C01E 1.375(7) . ?
C00N C01R 1.397(7) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00P C019 1.366(7) . ?
C00P C02B 1.410(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C017 1.381(7) . ?
C00R C01K 1.372(8) . ?
C00R C028 1.379(7) . ?
C00S C01P 1.400(7) . ?
C00T C016 1.404(7) . ?
C00T C01N 1.401(7) . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00V C01A 1.377(7) . ?
C00V C025 1.395(8) . ?
C00W H00W 0.9500 . ?
C00W C01G 1.385(7) . ?
C00X H00E 0.9900 . ?
C00X H00F 0.9900 . ?
C00Y H00Y 0.9500 . ?
C00Y C01X 1.392(8) . ?
C00Z C01J 1.376(7) . ?
C00Z C01T 1.393(7) . ?
C010 C01D 1.384(7) . ?
C010 C01M 1.415(7) . ?
C011 H011 0.9500 . ?
C011 C01B 1.396(7) . ?
C012 H012 0.9500 . ?
C012 C02D 1.397(8) . ?
C013 H013 0.9500 . ?
C013 C015 1.358(7) . ?
C014 H014 0.9500 . ?
C014 C022 1.380(8) . ?
C015 H015 0.9500 . ?
C015 C01W 1.376(8) . ?
C016 H016 0.9500 . ?
C016 C02F 1.366(7) . ?
C017 H017 0.9500 . ?
C017 C01F 1.381(8) . ?
C018 H018 0.9500 . ?
C018 C021 1.385(7) . ?
C019 H019 0.9500 . ?
C019 C01O 1.391(7) . ?
C01A H01A 0.9500 . ?
C01A C02A 1.393(7) . ?
C01B H01B 0.9500 . ?
C01B C01V 1.386(8) . ?
C01C H01C 0.9800 . ?
C01C H01D 0.9800 . ?
C01C H01E 0.9800 . ?
C01C C01Q 1.523(7) . ?
C01D H01F 0.9500 . ?
C01D C01U 1.389(8) . ?
C01E H01G 0.9500 . ?
C01E C01Z 1.395(8) . ?
C01F H01H 0.9500 . ?
C01F C021 1.374(8) . ?
C01G H01I 0.9500 . ?
C01G C023 1.382(9) . ?
C01H H01J 0.9500 . ?
C01H C020 1.361(9) . ?
C01H C02I 1.353(10) . ?
C01I H01K 0.9500 . ?
C01I C01J 1.394(7) . ?
C01I C01L 1.366(8) . ?
C01J H01L 0.9500 . ?
C01K H01M 0.9500 . ?
C01K C020 1.393(7) . ?
C01L H01N 0.9500 . ?
C01L C01S 1.387(9) . ?
C01M C027 1.385(8) . ?
C01N H01O 0.9500 . ?
C01N C024 1.370(8) . ?
C01O H01P 0.9500 . ?
C01O C02K 1.346(9) . ?
C01P H01Q 0.9500 . ?
C01P C02G 1.382(8) . ?
C01Q C029 1.521(8) . ?
C01Q C02E 1.527(7) . ?
C01R H01R 0.9500 . ?
C01R C02J 1.390(8) . ?
C01S H01S 0.9500 . ?
C01S C01T 1.380(8) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C02N 1.379(9) . ?
C01V H01V 0.9500 . ?
C01V C022 1.380(9) . ?
C01W H01W 0.9500 . ?
C01W C01Y 1.397(7) . ?
C01X H01X 0.9500 . ?
C01X C023 1.384(9) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C02C 1.361(9) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C024 C02Q 1.402(11) . ?
C025 H025 0.9500 . ?
C025 C02O 1.388(8) . ?
C026 C02L 1.509(9) . ?
C026 C02S 1.504(8) . ?
C026 C02X 1.514(9) . ?
C027 C02N 1.373(10) . ?
C028 H028 0.9500 . ?
C028 C02I 1.398(9) . ?
C029 H02A 0.9800 . ?
C029 H02B 0.9800 . ?
C029 H02C 0.9800 . ?
C02A H02D 0.9500 . ?
C02A C02M 1.376(9) . ?
C02B H02E 0.9500 . ?
C02B C02T 1.392(8) . ?
C02C H02F 0.9500 . ?
C02C C02J 1.369(9) . ?
C02D H02G 0.9500 . ?
C02D C02G 1.362(9) . ?
C02E H02H 0.9800 . ?
C02E H02I 0.9800 . ?
C02E H02J 0.9800 . ?
C02F H02K 0.9500 . ?
C02F C02Q 1.382(9) . ?
C02G H02L 0.9500 . ?
C02I H02M 0.9500 . ?
C02J H02N 0.9500 . ?
C02K H02O 0.9500 . ?
C02K C02T 1.378(10) . ?
C02L H02P 0.9800 . ?
C02L H02Q 0.9800 . ?
C02L H02R 0.9800 . ?
C02M H02S 0.9500 . ?
C02M C02O 1.372(10) . ?
C02N H02T 0.9500 . ?
C02O H02U 0.9500 . ?
C02Q H02V 0.9500 . ?
C02S H02W 0.9800 . ?
C02S H02X 0.9800 . ?
C02S H02Y 0.9800 . ?
C02T H02Z 0.9500 . ?
C02X H02 0.9800 . ?
C02X H 0.9800 . ?
C02X HA 0.9800 . ?
O2 C1 1.280(15) . ?
O4 C1 1.325(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C1 1.488(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.341(17) . ?
C4 O5 1.254(15) . ?
C4 O6 1.371(16) . ?
O5 H5 0.8400 . ?

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
Pd02 Pd01 Pd04 81.504(11) . . ?
S005 Pd01 Pd02 73.84(3) . . ?
S005 Pd01 Pd04 50.35(2) . . ?
S006 Pd01 Pd02 51.49(3) . . ?
S006 Pd01 Pd04 51.18(2) . . ?
S006 Pd01 S005 85.58(3) . . ?
P008 Pd01 Pd02 98.19(3) . . ?
P008 Pd01 Pd04 122.81(3) . . ?
P008 Pd01 S005 169.63(4) . . ?
P008 Pd01 S006 84.23(4) . . ?
C00F Pd01 Pd02 125.61(14) . . ?
C00F Pd01 Pd04 126.90(13) . . ?
C00F Pd01 S005 90.53(12) . . ?
C00F Pd01 S006 175.72(13) . . ?
C00F Pd01 P008 99.61(13) . . ?
Pd03 Pd02 Pd01 88.119(12) . . ?
S006 Pd02 Pd01 50.33(2) . . ?
S006 Pd02 Pd03 81.01(3) . . ?
P00A Pd02 Pd01 82.40(3) . . ?
P00A Pd02 Pd03 170.50(3) . . ?
P00A Pd02 S006 92.43(4) . . ?
P00B Pd02 Pd01 137.55(3) . . ?
P00B Pd02 Pd03 84.76(3) . . ?
P00B Pd02 S006 163.59(4) . . ?
P00B Pd02 P00A 102.63(4) . . ?
Pd02 Pd03 Pd04 88.886(12) . . ?
S005 Pd03 Pd02 81.31(2) . . ?
S005 Pd03 Pd04 50.99(2) . . ?
P009 Pd03 Pd02 82.09(3) . . ?
P009 Pd03 Pd04 132.71(3) . . ?
P009 Pd03 S005 162.90(4) . . ?
P009 Pd03 P00C 106.54(4) . . ?
P00C Pd03 Pd02 171.32(3) . . ?
P00C Pd03 Pd04 84.51(3) . . ?
P00C Pd03 S005 90.14(4) . . ?
Pd03 Pd04 Pd01 81.799(11) . . ?
S005 Pd04 Pd01 50.94(2) . . ?
S005 Pd04 Pd03 51.73(2) . . ?
S005 Pd04 S006 85.21(3) . . ?
S006 Pd04 Pd01 50.10(2) . . ?
S006 Pd04 Pd03 74.11(3) . . ?
P007 Pd04 Pd01 121.47(3) . . ?
P007 Pd04 Pd03 98.91(3) . . ?
P007 Pd04 S005 83.94(4) . . ?
P007 Pd04 S006 169.15(4) . . ?
C00G Pd04 Pd01 128.79(13) . . ?
C00G Pd04 Pd03 124.66(13) . . ?
C00G Pd04 S005 176.01(13) . . ?
C00G Pd04 S006 92.08(13) . . ?
C00G Pd04 P007 98.75(13) . . ?
Pd01 S005 Pd03 110.20(4) . . ?
Pd04 S005 Pd01 78.71(3) . . ?
Pd04 S005 Pd03 77.28(3) . . ?
Pd01 S006 Pd02 78.18(3) . . ?
Pd01 S006 Pd04 78.72(3) . . ?
Pd04 S006 Pd02 109.99(4) . . ?
C00L P007 Pd04 113.90(15) . . ?
C00L P007 C00X 104.7(2) . . ?
C00L P007 C00Z 103.0(2) . . ?
C00X P007 Pd04 110.14(14) . . ?
C00Z P007 Pd04 116.62(15) . . ?
C00Z P007 C00X 107.6(2) . . ?
C00K P008 Pd01 115.71(15) . . ?
C00K P008 C00O 102.9(2) . . ?
C00K P008 C00R 103.6(2) . . ?
C00O P008 Pd01 109.48(14) . . ?
C00R P008 Pd01 115.08(16) . . ?
C00R P008 C00O 109.2(2) . . ?
C00H P009 Pd03 119.99(15) . . ?
C00H P009 C00T 102.3(2) . . ?
C00H P009 C00U 103.3(2) . . ?
C00T P009 Pd03 116.50(16) . . ?
C00T P009 C00U 104.5(2) . . ?
C00U P009 Pd03 108.49(17) . . ?
C00N P00A Pd02 117.30(16) . . ?
C00N P00A C00O 102.3(2) . . ?
C00N P00A C00P 106.6(2) . . ?
C00O P00A Pd02 115.06(15) . . ?
C00P P00A Pd02 112.15(16) . . ?
C00P P00A C00O 101.9(2) . . ?
C00U P00B Pd02 110.22(16) . . ?
C00V P00B Pd02 119.49(16) . . ?
C00V P00B C00U 103.3(2) . . ?
C010 P00B Pd02 117.01(17) . . ?
C010 P00B C00U 101.9(2) . . ?
C010 P00B C00V 102.7(2) . . ?
C00I P00C Pd03 115.59(16) . . ?
C00I P00C C00S 108.3(2) . . ?
C00I P00C C00X 101.3(2) . . ?
C00S P00C Pd03 112.83(16) . . ?
C00S P00C C00X 101.2(2) . . ?
C00X P00C Pd03 116.11(14) . . ?
C00F N00D C01Q 177.6(5) . . ?
C00G N00E C026 175.6(5) . . ?
N00D C00F Pd01 177.1(4) . . ?
N00E C00G Pd04 174.4(4) . . ?
C00M C00H P009 121.3(3) . . ?
C00M C00H C013 117.2(4) . . ?
C013 C00H P009 121.4(4) . . ?
C011 C00I P00C 117.4(3) . . ?
C011 C00I C014 118.4(5) . . ?
C014 C00I P00C 123.9(4) . . ?
C00S C00J H00J 119.4 . . ?
C00S C00J C012 121.3(5) . . ?
C012 C00J H00J 119.4 . . ?
C00Q C00K P008 119.2(4) . . ?
C018 C00K P008 121.6(4) . . ?
C018 C00K C00Q 119.2(4) . . ?
C00W C00L P007 120.0(4) . . ?
C00Y C00L P007 121.3(4) . . ?
C00Y C00L C00W 118.6(5) . . ?
C00H C00M H00M 119.2 . . ?
C01Y C00M C00H 121.5(5) . . ?
C01Y C00M H00M 119.2 . . ?
C01E C00N P00A 123.1(4) . . ?
C01E C00N C01R 118.5(5) . . ?
C01R C00N P00A 118.2(4) . . ?
P008 C00O P00A 115.5(2) . . ?
P008 C00O H00A 108.4 . . ?
P008 C00O H00B 108.4 . . ?
P00A C00O H00A 108.4 . . ?
P00A C00O H00B 108.4 . . ?
H00A C00O H00B 107.5 . . ?
C019 C00P P00A 117.7(4) . . ?
C019 C00P C02B 118.1(5) . . ?
C02B C00P P00A 124.0(4) . . ?
C00K C00Q H00Q 120.0 . . ?
C017 C00Q C00K 120.0(5) . . ?
C017 C00Q H00Q 120.0 . . ?
C01K C00R P008 116.4(4) . . ?
C01K C00R C028 119.6(5) . . ?
C028 C00R P008 124.0(4) . . ?
C00J C00S P00C 118.1(4) . . ?
C00J C00S C01P 118.6(5) . . ?
C01P C00S P00C 123.2(4) . . ?
C016 C00T P009 119.2(4) . . ?
C01N C00T P009 121.1(4) . . ?
C01N C00T C016 119.7(5) . . ?
P009 C00U P00B 105.9(2) . . ?
P009 C00U H00C 110.5 . . ?
P009 C00U H00D 110.5 . . ?
P00B C00U H00C 110.5 . . ?
P00B C00U H00D 110.5 . . ?
H00C C00U H00D 108.7 . . ?
C01A C00V P00B 120.7(4) . . ?
C01A C00V C025 119.1(5) . . ?
C025 C00V P00B 120.0(4) . . ?
C00L C00W H00W 119.5 . . ?
C01G C00W C00L 121.0(5) . . ?
C01G C00W H00W 119.5 . . ?
P007 C00X P00C 117.4(2) . . ?
P007 C00X H00E 108.0 . . ?
P007 C00X H00F 108.0 . . ?
P00C C00X H00E 108.0 . . ?
P00C C00X H00F 108.0 . . ?
H00E C00X H00F 107.2 . . ?
C00L C00Y H00Y 120.0 . . ?
C01X C00Y C00L 120.0(5) . . ?
C01X C00Y H00Y 120.0 . . ?
C01J C00Z P007 120.1(4) . . ?
C01J C00Z C01T 118.0(5) . . ?
C01T C00Z P007 121.7(4) . . ?
C01D C010 P00B 121.1(4) . . ?
C01D C010 C01M 118.9(5) . . ?
C01M C010 P00B 120.0(4) . . ?
C00I C011 H011 119.6 . . ?
C00I C011 C01B 120.8(5) . . ?
C01B C011 H011 119.6 . . ?
C00J C012 H012 120.4 . . ?
C00J C012 C02D 119.2(6) . . ?
C02D C012 H012 120.4 . . ?
C00H C013 H013 119.3 . . ?
C015 C013 C00H 121.4(5) . . ?
C015 C013 H013 119.3 . . ?
C00I C014 H014 119.7 . . ?
C022 C014 C00I 120.6(6) . . ?
C022 C014 H014 119.7 . . ?
C013 C015 H015 119.9 . . ?
C013 C015 C01W 120.3(5) . . ?
C01W C015 H015 119.9 . . ?
C00T C016 H016 120.4 . . ?
C02F C016 C00T 119.3(5) . . ?
C02F C016 H016 120.4 . . ?
C00Q C017 H017 120.0 . . ?
C01F C017 C00Q 120.1(5) . . ?
C01F C017 H017 120.0 . . ?
C00K C018 H018 119.9 . . ?
C00K C018 C021 120.2(5) . . ?
C021 C018 H018 119.9 . . ?
C00P C019 H019 119.4 . . ?
C00P C019 C01O 121.1(5) . . ?
C01O C019 H019 119.4 . . ?
C00V C01A H01A 119.8 . . ?
C00V C01A C02A 120.4(6) . . ?
C02A C01A H01A 119.8 . . ?
C011 C01B H01B 120.1 . . ?
C01V C01B C011 119.9(6) . . ?
C01V C01B H01B 120.1 . . ?
H01C C01C H01D 109.5 . . ?
H01C C01C H01E 109.5 . . ?
H01D C01C H01E 109.5 . . ?
C01Q C01C H01C 109.5 . . ?
C01Q C01C H01D 109.5 . . ?
C01Q C01C H01E 109.5 . . ?
C010 C01D H01F 119.8 . . ?
C010 C01D C01U 120.4(6) . . ?
C01U C01D H01F 119.8 . . ?
C00N C01E H01G 119.7 . . ?
C00N C01E C01Z 120.6(6) . . ?
C01Z C01E H01G 119.7 . . ?
C017 C01F H01H 120.0 . . ?
C021 C01F C017 120.0(5) . . ?
C021 C01F H01H 120.0 . . ?
C00W C01G H01I 120.1 . . ?
C023 C01G C00W 119.8(6) . . ?
C023 C01G H01I 120.1 . . ?
C020 C01H H01J 120.7 . . ?
C02I C01H H01J 120.7 . . ?
C02I C01H C020 118.6(5) . . ?
C01J C01I H01K 119.8 . . ?
C01L C01I H01K 119.8 . . ?
C01L C01I C01J 120.4(5) . . ?
C00Z C01J C01I 121.0(5) . . ?
C00Z C01J H01L 119.5 . . ?
C01I C01J H01L 119.5 . . ?
C00R C01K H01M 120.2 . . ?
C00R C01K C020 119.6(6) . . ?
C020 C01K H01M 120.2 . . ?
C01I C01L H01N 120.3 . . ?
C01I C01L C01S 119.4(5) . . ?
C01S C01L H01N 120.3 . . ?
C027 C01M C010 120.2(6) . . ?
C00T C01N H01O 119.8 . . ?
C024 C01N C00T 120.5(6) . . ?
C024 C01N H01O 119.8 . . ?
C019 C01O H01P 119.7 . . ?
C02K C01O C019 120.5(6) . . ?
C02K C01O H01P 119.7 . . ?
C00S C01P H01Q 120.0 . . ?
C02G C01P C00S 120.0(6) . . ?
C02G C01P H01Q 120.0 . . ?
N00D C01Q C01C 106.8(4) . . ?
N00D C01Q C029 106.5(4) . . ?
N00D C01Q C02E 107.5(4) . . ?
C01C C01Q C02E 111.0(5) . . ?
C029 C01Q C01C 111.6(4) . . ?
C029 C01Q C02E 113.0(5) . . ?
C00N C01R H01R 119.8 . . ?
C02J C01R C00N 120.5(5) . . ?
C02J C01R H01R 119.8 . . ?
C01L C01S H01S 120.0 . . ?
C01T C01S C01L 120.0(5) . . ?
C01T C01S H01S 120.0 . . ?
C00Z C01T H01T 119.4 . . ?
C01S C01T C00Z 121.2(5) . . ?
C01S C01T H01T 119.4 . . ?
C01D C01U H01U 120.1 . . ?
C02N C01U C01D 119.7(6) . . ?
C02N C01U H01U 120.1 . . ?
C01B C01V H01V 120.3 . . ?
C022 C01V C01B 119.4(5) . . ?
C022 C01V H01V 120.3 . . ?
C015 C01W H01W 120.0 . . ?
C015 C01W C01Y 119.9(5) . . ?
C01Y C01W H01W 120.0 . . ?
C00Y C01X H01X 119.7 . . ?
C023 C01X C00Y 120.7(5) . . ?
C023 C01X H01X 119.7 . . ?
C00M C01Y C01W 119.7(5) . . ?
C00M C01Y H01Y 120.1 . . ?
C01W C01Y H01Y 120.1 . . ?
C01E C01Z H01Z 120.0 . . ?
C02C C01Z C01E 120.0(6) . . ?
C02C C01Z H01Z 120.0 . . ?
C01H C020 C01K 121.4(6) . . ?
C01H C020 H020 119.3 . . ?
C01K C020 H020 119.3 . . ?
C018 C021 H021 119.7 . . ?
C01F C021 C018 120.6(5) . . ?
C01F C021 H021 119.7 . . ?
C014 C022 C01V 120.9(5) . . ?
C014 C022 H022 119.5 . . ?
C01V C022 H022 119.5 . . ?
C01G C023 C01X 119.9(5) . . ?
C01G C023 H023 120.1 . . ?
C01X C023 H023 120.1 . . ?
C01N C024 H024 120.4 . . ?
C01N C024 C02Q 119.2(6) . . ?
C02Q C024 H024 120.4 . . ?
C00V C025 H025 120.3 . . ?
C02O C025 C00V 119.5(6) . . ?
C02O C025 H025 120.3 . . ?
N00E C026 C02L 108.3(5) . . ?
N00E C026 C02S 107.5(5) . . ?
N00E C026 C02X 105.3(5) . . ?
C02L C026 C02X 112.1(6) . . ?
C02S C026 C02L 111.8(5) . . ?
C02S C026 C02X 111.4(6) . . ?
C02N C027 C01M 119.5(6) . . ?
C00R C028 H028 120.5 . . ?
C00R C028 C02I 119.0(7) . . ?
C02I C028 H028 120.5 . . ?
C01Q C029 H02A 109.5 . . ?
C01Q C029 H02B 109.5 . . ?
C01Q C029 H02C 109.5 . . ?
H02A C029 H02B 109.5 . . ?
H02A C029 H02C 109.5 . . ?
H02B C029 H02C 109.5 . . ?
C01A C02A H02D 119.7 . . ?
C02M C02A C01A 120.7(6) . . ?
C02M C02A H02D 119.7 . . ?
C00P C02B H02E 120.0 . . ?
C02T C02B C00P 120.1(6) . . ?
C02T C02B H02E 120.0 . . ?
C01Z C02C H02F 119.6 . . ?
C01Z C02C C02J 120.7(6) . . ?
C02J C02C H02F 119.6 . . ?
C012 C02D H02G 120.0 . . ?
C02G C02D C012 120.0(5) . . ?
C02G C02D H02G 120.0 . . ?
C01Q C02E H02H 109.5 . . ?
C01Q C02E H02I 109.5 . . ?
C01Q C02E H02J 109.5 . . ?
H02H C02E H02I 109.5 . . ?
H02H C02E H02J 109.5 . . ?
H02I C02E H02J 109.5 . . ?
C016 C02F H02K 119.5 . . ?
C016 C02F C02Q 121.0(6) . . ?
C02Q C02F H02K 119.5 . . ?
C01P C02G H02L 119.6 . . ?
C02D C02G C01P 120.8(5) . . ?
C02D C02G H02L 119.6 . . ?
C01H C02I C028 121.7(6) . . ?
C01H C02I H02M 119.1 . . ?
C028 C02I H02M 119.1 . . ?
C01R C02J H02N 120.2 . . ?
C02C C02J C01R 119.6(6) . . ?
C02C C02J H02N 120.2 . . ?
C01O C02K H02O 119.8 . . ?
C01O C02K C02T 120.5(6) . . ?
C02T C02K H02O 119.8 . . ?
C026 C02L H02P 109.5 . . ?
C026 C02L H02Q 109.5 . . ?
C026 C02L H02R 109.5 . . ?
H02P C02L H02Q 109.5 . . ?
H02P C02L H02R 109.5 . . ?
H02Q C02L H02R 109.5 . . ?
C02A C02M H02S 120.6 . . ?
C02O C02M C02A 118.8(5) . . ?
C02O C02M H02S 120.6 . . ?
C01U C02N H02T 119.4 . . ?
C027 C02N C01U 121.2(6) . . ?
C027 C02N H02T 119.4 . . ?
C025 C02O H02U 119.3 . . ?
C02M C02O C025 121.5(6) . . ?
C02M C02O H02U 119.3 . . ?
C024 C02Q H02V 119.9 . . ?
C02F C02Q C024 120.2(6) . . ?
C02F C02Q H02V 119.9 . . ?
C026 C02S H02W 109.5 . . ?
C026 C02S H02X 109.5 . . ?
C026 C02S H02Y 109.5 . . ?
H02W C02S H02X 109.5 . . ?
H02W C02S H02Y 109.5 . . ?
H02X C02S H02Y 109.5 . . ?
C02B C02T H02Z 120.2 . . ?
C02K C02T C02B 119.7(6) . . ?
C02K C02T H02Z 120.2 . . ?
C026 C02X H02 109.5 . . ?
C026 C02X H 109.5 . . ?
C026 C02X HA 109.5 . . ?
H02 C02X H 109.5 . . ?
H02 C02X HA 109.5 . . ?
H C02X HA 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
O2 C1 O4 124.7(12) . . ?
O2 C1 C7 121.9(11) . . ?
O4 C1 C7 113.3(13) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
C2 C4 O6 128.5(10) . . ?
O5 C4 C2 112.5(13) . . ?
O5 C4 O6 115.7(13) . . ?
C4 O5 H5 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
Pd01 P008 C00K C00Q 165.5(3) . . . . ?
Pd01 P008 C00K C018 -13.4(4) . . . . ?
Pd01 P008 C00O P00A 22.8(3) . . . . ?
Pd01 P008 C00R C01K 60.8(4) . . . . ?
Pd01 P008 C00R C028 -117.3(4) . . . . ?
Pd02 P00A C00N C01E -175.8(4) . . . . ?
Pd02 P00A C00N C01R 8.3(5) . . . . ?
Pd02 P00A C00O P008 -50.3(3) . . . . ?
Pd02 P00A C00P C019 -53.6(5) . . . . ?
Pd02 P00A C00P C02B 122.2(5) . . . . ?
Pd02 P00B C00U P009 17.4(3) . . . . ?
Pd02 P00B C00V C01A -92.6(4) . . . . ?
Pd02 P00B C00V C025 82.6(5) . . . . ?
Pd02 P00B C010 C01D 15.8(5) . . . . ?
Pd02 P00B C010 C01M -164.3(3) . . . . ?
Pd03 P009 C00H C00M -101.5(4) . . . . ?
Pd03 P009 C00H C013 74.8(4) . . . . ?
Pd03 P009 C00T C016 24.9(5) . . . . ?
Pd03 P009 C00T C01N -157.2(4) . . . . ?
Pd03 P009 C00U P00B 33.1(3) . . . . ?
Pd03 P00C C00I C011 23.5(5) . . . . ?
Pd03 P00C C00I C014 -163.2(4) . . . . ?
Pd03 P00C C00S C00J 10.1(4) . . . . ?
Pd03 P00C C00S C01P -167.1(4) . . . . ?
Pd03 P00C C00X P007 -41.3(3) . . . . ?
Pd04 P007 C00L C00W -14.4(4) . . . . ?
Pd04 P007 C00L C00Y 167.6(3) . . . . ?
Pd04 P007 C00X P00C 19.1(3) . . . . ?
Pd04 P007 C00Z C01J 96.6(4) . . . . ?
Pd04 P007 C00Z C01T -77.1(4) . . . . ?
P007 C00L C00W C01G -178.2(4) . . . . ?
P007 C00L C00Y C01X 178.9(4) . . . . ?
P007 C00Z C01J C01I -174.7(5) . . . . ?
P007 C00Z C01T C01S 173.4(5) . . . . ?
P008 C00K C00Q C017 -179.1(4) . . . . ?
P008 C00K C018 C021 179.3(4) . . . . ?
P008 C00R C01K C020 -178.2(4) . . . . ?
P008 C00R C028 C02I 175.5(5) . . . . ?
P009 C00H C00M C01Y 175.9(4) . . . . ?
P009 C00H C013 C015 -176.8(4) . . . . ?
P009 C00T C016 C02F 178.9(4) . . . . ?
P009 C00T C01N C024 -179.6(5) . . . . ?
P00A C00N C01E C01Z -177.2(5) . . . . ?
P00A C00N C01R C02J 178.2(5) . . . . ?
P00A C00P C019 C01O 178.4(5) . . . . ?
P00A C00P C02B C02T -176.8(5) . . . . ?
P00B C00V C01A C02A 176.4(4) . . . . ?
P00B C00V C025 C02O -177.4(5) . . . . ?
P00B C010 C01D C01U 178.7(4) . . . . ?
P00B C010 C01M C027 179.1(4) . . . . ?
P00C C00I C011 C01B 172.6(5) . . . . ?
P00C C00I C014 C022 -172.4(5) . . . . ?
P00C C00S C01P C02G -179.7(4) . . . . ?
C00H P009 C00T C016 -108.0(4) . . . . ?
C00H P009 C00T C01N 70.0(5) . . . . ?
C00H P009 C00U P00B 161.5(2) . . . . ?
C00H C00M C01Y C01W 1.0(8) . . . . ?
C00H C013 C015 C01W 0.7(8) . . . . ?
C00I P00C C00S C00J -119.2(4) . . . . ?
C00I P00C C00S C01P 63.6(5) . . . . ?
C00I P00C C00X P007 84.7(3) . . . . ?
C00I C011 C01B C01V 0.3(9) . . . . ?
C00I C014 C022 C01V 0.2(10) . . . . ?
C00J C00S C01P C02G 3.1(8) . . . . ?
C00J C012 C02D C02G 2.9(9) . . . . ?
C00K P008 C00O P00A 146.4(3) . . . . ?
C00K P008 C00R C01K -66.5(4) . . . . ?
C00K P008 C00R C028 115.5(5) . . . . ?
C00K C00Q C017 C01F -0.5(7) . . . . ?
C00K C018 C021 C01F 0.1(8) . . . . ?
C00L P007 C00X P00C 141.9(3) . . . . ?
C00L P007 C00Z C01J -28.9(5) . . . . ?
C00L P007 C00Z C01T 157.4(4) . . . . ?
C00L C00W C01G C023 -0.8(8) . . . . ?
C00L C00Y C01X C023 -0.7(8) . . . . ?
C00M C00H C013 C015 -0.3(7) . . . . ?
C00N P00A C00O P008 78.0(3) . . . . ?
C00N P00A C00P C019 176.7(4) . . . . ?
C00N P00A C00P C02B -7.4(5) . . . . ?
C00N C01E C01Z C02C -0.3(11) . . . . ?
C00N C01R C02J C02C -1.2(10) . . . . ?
C00O P008 C00K C00Q 46.1(4) . . . . ?
C00O P008 C00K C018 -132.7(4) . . . . ?
C00O P008 C00R C01K -175.6(4) . . . . ?
C00O P008 C00R C028 6.3(5) . . . . ?
C00O P00A C00N C01E 57.4(5) . . . . ?
C00O P00A C00N C01R -118.5(4) . . . . ?
C00O P00A C00P C019 69.9(5) . . . . ?
C00O P00A C00P C02B -114.2(5) . . . . ?
C00P P00A C00N C01E -49.2(5) . . . . ?
C00P P00A C00N C01R 134.9(4) . . . . ?
C00P P00A C00O P008 -171.9(3) . . . . ?
C00P C019 C01O C02K -1.9(10) . . . . ?
C00P C02B C02T C02K -0.7(11) . . . . ?
C00Q C00K C018 C021 0.5(7) . . . . ?
C00Q C017 C01F C021 1.0(8) . . . . ?
C00R P008 C00K C00Q -67.7(4) . . . . ?
C00R P008 C00K C018 113.5(4) . . . . ?
C00R P008 C00O P00A -104.0(3) . . . . ?
C00R C01K C020 C01H 1.7(9) . . . . ?
C00R C028 C02I C01H 3.6(10) . . . . ?
C00S P00C C00I C011 151.2(4) . . . . ?
C00S P00C C00I C014 -35.5(5) . . . . ?
C00S P00C C00X P007 -163.8(3) . . . . ?
C00S C00J C012 C02D -0.2(8) . . . . ?
C00S C01P C02G C02D -0.4(9) . . . . ?
C00T P009 C00H C00M 29.3(4) . . . . ?
C00T P009 C00H C013 -154.4(4) . . . . ?
C00T P009 C00U P00B -91.8(3) . . . . ?
C00T C016 C02F C02Q -0.9(9) . . . . ?
C00T C01N C024 C02Q 2.5(10) . . . . ?
C00U P009 C00H C00M 137.6(4) . . . . ?
C00U P009 C00H C013 -46.1(4) . . . . ?
C00U P009 C00T C016 144.6(4) . . . . ?
C00U P009 C00T C01N -37.5(5) . . . . ?
C00U P00B C00V C01A 144.6(4) . . . . ?
C00U P00B C00V C025 -40.3(5) . . . . ?
C00U P00B C010 C01D 136.0(4) . . . . ?
C00U P00B C010 C01M -44.1(4) . . . . ?
C00V P00B C00U P009 146.2(3) . . . . ?
C00V P00B C010 C01D -117.2(4) . . . . ?
C00V P00B C010 C01M 62.7(4) . . . . ?
C00V C01A C02A C02M 1.0(9) . . . . ?
C00V C025 C02O C02M 0.9(10) . . . . ?
C00W C00L C00Y C01X 0.9(7) . . . . ?
C00W C01G C023 C01X 1.0(8) . . . . ?
C00X P007 C00L C00W -134.8(4) . . . . ?
C00X P007 C00L C00Y 47.2(4) . . . . ?
C00X P007 C00Z C01J -139.2(4) . . . . ?
C00X P007 C00Z C01T 47.1(5) . . . . ?
C00X P00C C00I C011 -102.9(4) . . . . ?
C00X P00C C00I C014 70.4(5) . . . . ?
C00X P00C C00S C00J 134.8(4) . . . . ?
C00X P00C C00S C01P -42.4(5) . . . . ?
C00Y C00L C00W C01G -0.2(7) . . . . ?
C00Y C01X C023 C01G -0.3(8) . . . . ?
C00Z P007 C00L C00W 112.8(4) . . . . ?
C00Z P007 C00L C00Y -65.1(4) . . . . ?
C00Z P007 C00X P00C -109.0(3) . . . . ?
C010 P00B C00U P009 -107.5(3) . . . . ?
C010 P00B C00V C01A 38.9(5) . . . . ?
C010 P00B C00V C025 -145.9(4) . . . . ?
C010 C01D C01U C02N 2.2(9) . . . . ?
C010 C01M C027 C02N 2.1(8) . . . . ?
C011 C00I C014 C022 0.8(9) . . . . ?
C011 C01B C01V C022 0.7(10) . . . . ?
C012 C00J C00S P00C 179.9(4) . . . . ?
C012 C00J C00S C01P -2.8(7) . . . . ?
C012 C02D C02G C01P -2.6(9) . . . . ?
C013 C00H C00M C01Y -0.5(7) . . . . ?
C013 C015 C01W C01Y -0.2(9) . . . . ?
C014 C00I C011 C01B -1.1(8) . . . . ?
C015 C01W C01Y C00M -0.6(8) . . . . ?
C016 C00T C01N C024 -1.7(8) . . . . ?
C016 C02F C02Q C024 1.6(11) . . . . ?
C017 C01F C021 C018 -0.8(8) . . . . ?
C018 C00K C00Q C017 -0.3(7) . . . . ?
C019 C00P C02B C02T -1.0(9) . . . . ?
C019 C01O C02K C02T 0.1(11) . . . . ?
C01A C00V C025 C02O -2.2(9) . . . . ?
C01A C02A C02M C02O -2.3(10) . . . . ?
C01B C01V C022 C014 -0.9(10) . . . . ?
C01D C010 C01M C027 -0.9(7) . . . . ?
C01D C01U C02N C027 -1.0(10) . . . . ?
C01E C00N C01R C02J 2.1(9) . . . . ?
C01E C01Z C02C C02J 1.3(11) . . . . ?
C01I C01L C01S C01T -2.4(10) . . . . ?
C01J C00Z C01T C01S -0.4(8) . . . . ?
C01J C01I C01L C01S 1.2(10) . . . . ?
C01K C00R C028 C02I -2.5(9) . . . . ?
C01L C01I C01J C00Z 0.4(10) . . . . ?
C01L C01S C01T C00Z 2.0(10) . . . . ?
C01M C010 C01D C01U -1.2(7) . . . . ?
C01M C027 C02N C01U -1.1(10) . . . . ?
C01N C00T C016 C02F 0.9(8) . . . . ?
C01N C024 C02Q C02F -2.4(11) . . . . ?
C01O C02K C02T C02B 1.1(11) . . . . ?
C01R C00N C01E C01Z -1.4(9) . . . . ?
C01T C00Z C01J C01I -0.8(8) . . . . ?
C01Z C02C C02J C01R -0.6(11) . . . . ?
C020 C01H C02I C028 -2.0(10) . . . . ?
C025 C00V C01A C02A 1.3(8) . . . . ?
C028 C00R C01K C020 -0.1(8) . . . . ?
C02A C02M C02O C025 1.3(11) . . . . ?
C02B C00P C019 C01O 2.2(9) . . . . ?
C02I C01H C020 C01K -0.7(10) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 505 167 ' '
2 0.500 0.000 0.500 95 32 ' '
3 1.000 0.500 0.500 506 167 ' '
4 1.000 0.500 0.000 95 32 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.378
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_dhw-14-230512-1_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2343116'
loop_
_audit_author_name
_audit_author_address
'Hongwen Deng'
;Xiamen University
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C85 H84 N2 P6 Pd4 S2, 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C89 H94 F12 N2 O P8 Pd4 S2'
_chemical_formula_weight         2173.14
_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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.8370(2)
_cell_length_b                   17.6551(2)
_cell_length_c                   27.0748(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.3570(10)
_cell_angle_gamma                90
_cell_volume                     9482.06(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31014
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5620
_cell_measurement_theta_min      2.7220
_shelx_estimated_absorpt_T_max   0.491
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    8.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74727
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.949
_diffrn_reflns_theta_min         2.753
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    142.00 169.00   0.50    0.70    --  104.69  30.00  45.00   54
  2  ω     55.00  80.00   0.50    0.20    --   48.00  30.00  45.00   50
  3  ω     -5.00  37.00   0.50    0.20    --   48.00 -30.00-114.00   84
  4  ω     39.00  70.00   0.50    0.70    --  104.69 -61.00-120.00   62
  5  ω     34.00  70.00   0.50    0.70    --  104.69 -61.00 -90.00   72
  6  ω     35.00  71.00   0.50    0.70    --  104.69 -61.00 -60.00   72
  7  ω     35.00  71.00   0.50    0.70    --  104.69 -61.00 -30.00   72
  8  ω     35.00  63.00   0.50    0.70    --  104.69 -61.00   0.00   56
  9  ω     33.00  58.00   0.50    0.70    --  104.69 -61.00  30.00   50
 10  ω     34.00  84.00   0.50    0.70    --  104.69 -77.00  90.00  100
 11  ω     55.00 103.00   0.50    0.70    --  104.69 -95.00 150.00   96
 12  ω     67.00  96.00   0.50    0.70    --  104.69-125.00 120.00   58
 13  ω     36.00  62.00   0.50    0.70    --  104.69-125.00 120.00   52
 14  ω     32.00  92.00   0.50    0.20    --   48.00-125.00   0.00  120
 15  ω     85.00 110.00   0.50    0.70    --  104.69-125.00-180.00   50
 16  ω     39.00  64.00   0.50    0.70    --  104.69-125.00-180.00   50
 17  ω     -3.00  23.00   0.50    0.20    --  -48.00  30.00  45.00   52
 18  ω    -23.00  20.00   0.50    0.20    --  -48.00  19.00 -90.00   86
 19  ω    -23.00  27.00   0.50    0.20    --  -48.00  19.00-150.00  100
 20  ω    -21.00  22.00   0.50    0.20    --  -48.00  19.00-180.00   86
 21  ω    -52.00 -27.00   0.50    0.70    --  -99.00  77.00  30.00   50
 22  ω    -60.00 -29.00   0.50    0.70    --  -99.00  61.00  30.00   62
 23  ω    -86.00 -58.00   0.50    0.70    --  -99.00  77.00  30.00   56
 24  ω    -63.00 -37.00   0.50    0.70    --  -99.00  61.00 150.00   52
 25  ω    -55.00 -27.00   0.50    0.70    --  -99.00  61.00 -60.00   56
 26  ω    -69.00 -39.00   0.50    0.70    --  -99.00  61.00-150.00   60
 27  ω    -54.00 -29.00   0.50    0.70    --  -99.00  61.00-180.00   50
 28  ω    -69.00 -27.00   0.50    0.70    --  -99.00  61.00-120.00   84
 29  ω    -55.00 -27.00   0.50    0.70    --  -99.00  61.00 120.00   56
 30  ω   -170.00-128.00   0.50    0.70    --  -99.00 -30.00 150.00   84
 31  ω   -172.00-106.00   0.50    0.70    --  -99.00 -30.00-114.00  132
 32  ω   -120.00 -39.00   0.50    0.20    --  -48.00 -30.00-114.00  162
;
_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      0.0107546000
_diffrn_orient_matrix_UB_12      0.0284259000
_diffrn_orient_matrix_UB_13      0.0532629000
_diffrn_orient_matrix_UB_21      -0.0738584000
_diffrn_orient_matrix_UB_22      -0.0192495000
_diffrn_orient_matrix_UB_23      0.0120195000
_diffrn_orient_matrix_UB_31      0.0214672000
_diffrn_orient_matrix_UB_32      -0.0802230000
_diffrn_orient_matrix_UB_33      0.0160083000
_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                15532
_reflns_number_total             19111
_reflns_odcompleteness_completeness 99.79
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         19111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.037
_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)+(0.0700P)²+36.9186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00Y(H00a,H00b), C00Z(H00c,H00d), C01P(H01b,H01e), C02R(H02,H), C039(H03s,H03t)
2.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00W(H00W), C010(H010), C013(H013), C016(H016), C018(H018),
 C019(H019), C01A(H01A), C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C022(H022),
 C023(H023), C024(H024), C026(H026), C027(H027), C028(H028), C029(H029),
 C02A(H02d), C02B(H02e), C02C(H02f), C02D(H02g), C02E(H02h), C02F(H02i),
 C02G(H02j), C02H(H02k), C02I(H02l), C02J(H02m), C02K(H02n), C02L(H02o),
 C02M(H02p), C02N(H02q), C02O(H02r), C02P(H02s), C02S(H02t), C02T(H02u),
 C02U(H02v), C02V(H02w), C02W(H02x), C02Y(H02Y), C030(H030), C035(H035)
2.c Idealised Me refined as rotating group:
 C025(H02a,H02b,H02c), C02Z(H02z,Ha,Hb), C032(H03m,H03n,H03o), C033(H03a,H03b,
 H03c), C034(H03d,H03e,H03f), C036(H03p,H03q,H03r), C03B(H03g,H03h,H03i),
 C03D(H03j,H03k,H03l)
;
_atom_sites_solution_hydrogens   geom
_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 0.40346(2) 0.34789(2) 0.24529(2) 0.02223(9) Uani 1 1 d . . . . .
Pd02 Pd 0.51563(2) 0.34274(2) 0.29514(2) 0.02214(9) Uani 1 1 d . . . . .
Pd03 Pd 0.55517(2) 0.48695(2) 0.24439(2) 0.02318(9) Uani 1 1 d . . . . .
Pd04 Pd 0.47777(2) 0.41270(2) 0.16277(2) 0.02318(9) Uani 1 1 d . . . . .
S005 S 0.56120(6) 0.36292(6) 0.21621(4) 0.0232(2) Uani 1 1 d . . . . .
S006 S 0.43756(6) 0.47436(6) 0.23314(5) 0.0239(2) Uani 1 1 d . . . . .
P007 P 0.39617(6) 0.22562(7) 0.27107(5) 0.0229(2) Uani 1 1 d . . . . .
P008 P 0.44844(7) 0.30575(7) 0.35841(5) 0.0250(3) Uani 1 1 d . . . . .
P009 P 0.38994(7) 0.47308(7) 0.12470(5) 0.0269(3) Uani 1 1 d . . . . .
P00A P 0.66869(6) 0.47684(7) 0.25466(5) 0.0263(3) Uani 1 1 d . . . . .
P00B P 0.62028(7) 0.35583(7) 0.33315(5) 0.0264(3) Uani 1 1 d . . . . .
P00C P 0.30743(7) 0.36889(7) 0.19689(5) 0.0269(3) Uani 1 1 d . . . . .
P00D P 0.02478(8) 0.45463(8) 0.10036(6) 0.0358(3) Uani 1 1 d . . . . .
P00E P 0.90196(11) 0.38420(13) 0.36730(11) 0.0744(7) Uani 1 1 d . . . . .
F00F F -0.0299(2) 0.3967(2) 0.08005(15) 0.0494(9) Uani 1 1 d . . . . .
F00G F 0.0806(2) 0.5122(2) 0.12221(14) 0.0508(9) Uani 1 1 d . . . . .
F00H F 0.0808(2) 0.3895(2) 0.09935(16) 0.0534(10) Uani 1 1 d . . . . .
F00I F 0.0063(2) 0.4299(2) 0.15570(14) 0.0544(10) Uani 1 1 d . . . . .
F00J F 0.0429(2) 0.4788(2) 0.04591(15) 0.0568(10) Uani 1 1 d . . . . .
F00K F -0.0305(2) 0.5196(2) 0.10337(19) 0.0632(12) Uani 1 1 d . . . . .
N00L N 0.5289(3) 0.3162(3) 0.07371(17) 0.0352(11) Uani 1 1 d . . . . .
N00M N 0.5340(3) 0.6507(2) 0.28497(19) 0.0348(11) Uani 1 1 d . . . . .
O00N O 0.1949(3) 0.6534(3) -0.0040(2) 0.0632(14) Uani 1 1 d . . . . .
F00O F 0.9174(3) 0.4702(3) 0.3812(2) 0.0898(17) Uani 1 1 d . . . . .
C00P C 0.7191(3) 0.4565(3) 0.2005(2) 0.0301(11) Uani 1 1 d . . . . .
C00Q C 0.5024(3) 0.1838(3) 0.2098(2) 0.0305(11) Uani 1 1 d . . . . .
H00Q H 0.490819 0.227981 0.191550 0.037 Uiso 1 1 calc R U . . .
C00R C 0.6215(3) 0.4165(3) 0.3874(2) 0.0304(11) Uani 1 1 d . . . . .
C00S C 0.3221(3) 0.1689(3) 0.25504(19) 0.0270(10) Uani 1 1 d . . . . .
C00T C 0.3755(3) 0.4527(3) 0.0591(2) 0.0303(11) Uani 1 1 d . . . . .
C00U C 0.2890(3) 0.2948(3) 0.1512(2) 0.0328(12) Uani 1 1 d . . . . .
C00V C 0.4837(3) 0.2765(3) 0.4178(2) 0.0299(11) Uani 1 1 d . . . . .
C00W C 0.3251(3) 0.1153(3) 0.2176(2) 0.0289(11) Uani 1 1 d . . . . .
H00W H 0.366683 0.105397 0.201662 0.035 Uiso 1 1 calc R U . . .
C00X C 0.3853(3) 0.3746(3) 0.3781(2) 0.0345(12) Uani 1 1 d . . . . .
C00Y C 0.3106(3) 0.4544(3) 0.1568(2) 0.0292(11) Uani 1 1 d . . . . .
H00A H 0.274391 0.449981 0.131659 0.035 Uiso 1 1 calc R U . . .
H00B H 0.300075 0.499129 0.177454 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.3975(3) 0.2234(3) 0.3388(2) 0.0308(11) Uani 1 1 d . . . . .
H00C H 0.418144 0.175768 0.350818 0.037 Uiso 1 1 calc R U . . .
H00D H 0.351222 0.227205 0.351945 0.037 Uiso 1 1 calc R U . . .
C010 C 0.7887(3) 0.4453(3) 0.2061(2) 0.0321(12) Uani 1 1 d . . . . .
H010 H 0.809103 0.451245 0.237750 0.039 Uiso 1 1 calc R U . . .
C011 C 0.4661(3) 0.1652(3) 0.2525(2) 0.0277(11) Uani 1 1 d . . . . .
C012 C 0.5115(3) 0.3540(3) 0.1054(2) 0.0319(12) Uani 1 1 d . . . . .
C013 C 0.2601(3) 0.1827(3) 0.2778(2) 0.0310(11) Uani 1 1 d . . . . .
H013 H 0.257105 0.219804 0.303081 0.037 Uiso 1 1 calc R U . . .
C014 C 0.2315(3) 0.3868(3) 0.2325(2) 0.0318(12) Uani 1 1 d . . . . .
C015 C 0.5432(3) 0.5930(3) 0.2692(2) 0.0321(12) Uani 1 1 d . . . . .
C016 C 0.2347(3) 0.3740(3) 0.2830(2) 0.0353(12) Uani 1 1 d . . . . .
H016 H 0.275746 0.357472 0.297645 0.042 Uiso 1 1 calc R U . . .
C017 C 0.7092(3) 0.5608(3) 0.2807(2) 0.0340(12) Uani 1 1 d . . . . .
C018 C 0.3442(3) 0.6221(3) 0.1121(2) 0.0386(13) Uani 1 1 d . . . . .
H018 H 0.302605 0.600144 0.102056 0.046 Uiso 1 1 calc R U . . .
C019 C 0.6902(3) 0.4481(3) 0.1538(2) 0.0331(12) Uani 1 1 d . . . . .
H019 H 0.643160 0.455968 0.149337 0.040 Uiso 1 1 calc R U . . .
C01A C 0.1720(3) 0.4148(3) 0.2115(2) 0.0368(13) Uani 1 1 d . . . . .
H01A H 0.169661 0.426001 0.177238 0.044 Uiso 1 1 calc R U . . .
C01B C 0.3985(3) 0.5757(3) 0.1256(2) 0.0311(11) Uani 1 1 d . . . . .
C01C C 0.3323(4) 0.3965(4) 0.0429(2) 0.0438(15) Uani 1 1 d . . . . .
H01C H 0.306641 0.368658 0.066202 0.053 Uiso 1 1 calc R U . . .
C01D C 0.4592(3) 0.6089(3) 0.1391(2) 0.0364(13) Uani 1 1 d . . . . .
H01D H 0.496439 0.577923 0.148135 0.044 Uiso 1 1 calc R U . . .
C01E C 0.6595(3) 0.2666(3) 0.3505(3) 0.0406(14) Uani 1 1 d . . . . .
C01F C 0.4932(3) 0.3299(3) 0.4550(2) 0.0348(12) Uani 1 1 d . . . . .
H01F H 0.480876 0.381227 0.449460 0.042 Uiso 1 1 calc R U . . .
C01G C 0.8277(3) 0.4257(3) 0.1665(2) 0.0369(13) Uani 1 1 d . . . . .
H01G H 0.874793 0.418110 0.170844 0.044 Uiso 1 1 calc R U . . .
C01H C 0.2032(3) 0.1426(3) 0.2637(2) 0.0339(12) Uani 1 1 d . . . . .
H01H H 0.161672 0.151516 0.279965 0.041 Uiso 1 1 calc R U . . .
C01I C 0.4126(3) 0.4930(3) 0.0246(2) 0.0375(13) Uani 1 1 d . . . . .
H01I H 0.442917 0.531300 0.035514 0.045 Uiso 1 1 calc R U . . .
C01J C 0.1158(3) 0.4262(3) 0.2417(3) 0.0432(15) Uani 1 1 d . . . . .
H01J H 0.075167 0.445034 0.227695 0.052 Uiso 1 1 calc R U . . .
C01K C 0.7991(3) 0.4170(3) 0.1201(2) 0.0370(13) Uani 1 1 d . . . . .
H01K H 0.826478 0.403335 0.092890 0.044 Uiso 1 1 calc R U . . .
C01L C 0.4832(3) 0.0999(3) 0.2782(2) 0.0328(12) Uani 1 1 d . . . . .
H01L H 0.458532 0.085770 0.306674 0.039 Uiso 1 1 calc R U . . .
C01M C 0.2064(3) 0.0897(3) 0.2263(2) 0.0355(13) Uani 1 1 d . . . . .
H01M H 0.167153 0.062749 0.216396 0.043 Uiso 1 1 calc R U . . .
C01N C 0.5214(3) 0.7269(3) 0.3064(3) 0.0416(15) Uani 1 1 d . . . . .
C01O C 0.7305(3) 0.4280(3) 0.1134(2) 0.0398(13) Uani 1 1 d . . . . .
H01O H 0.710801 0.422048 0.081553 0.048 Uiso 1 1 calc R U . . .
C01P C 0.6884(3) 0.3955(3) 0.2941(2) 0.0310(11) Uani 1 1 d . . . . .
H01B H 0.726111 0.410235 0.316244 0.037 Uiso 1 1 calc R U . . .
H01E H 0.705116 0.354280 0.272641 0.037 Uiso 1 1 calc R U . . .
C01Q C 0.2678(3) 0.0763(3) 0.2034(2) 0.0345(12) Uani 1 1 d . . . . .
H01Q H 0.270314 0.039930 0.177623 0.041 Uiso 1 1 calc R U . . .
C01R C 0.4658(4) 0.6867(3) 0.1396(2) 0.0422(14) Uani 1 1 d . . . . .
H01R H 0.507813 0.708941 0.148430 0.051 Uiso 1 1 calc R U . . .
C01S C 0.1188(3) 0.4105(3) 0.2916(3) 0.0455(16) Uani 1 1 d . . . . .
H01S H 0.080057 0.416994 0.311655 0.055 Uiso 1 1 calc R U . . .
C01T C 0.5025(3) 0.2009(3) 0.4273(2) 0.0396(13) Uani 1 1 d . . . . .
H01T H 0.496975 0.163701 0.402204 0.048 Uiso 1 1 calc R U . . .
F01U F 0.8842(3) 0.2999(4) 0.3541(3) 0.120(3) Uani 1 1 d . . . . .
C01V C 0.1785(3) 0.3853(3) 0.3122(3) 0.0416(14) Uani 1 1 d . . . . .
H01V H 0.181155 0.375576 0.346654 0.050 Uiso 1 1 calc R U . . .
C01W C 0.3307(3) 0.3519(4) 0.4067(2) 0.0405(14) Uani 1 1 d . . . . .
H01W H 0.325151 0.300112 0.415226 0.049 Uiso 1 1 calc R U . . .
C01X C 0.2247(3) 0.2817(4) 0.1324(3) 0.0461(15) Uani 1 1 d . . . . .
H01X H 0.187207 0.307841 0.145871 0.055 Uiso 1 1 calc R U . . .
C01Y C 0.7366(3) 0.5649(4) 0.3278(2) 0.0434(14) Uani 1 1 d . . . . .
H01Y H 0.737505 0.521432 0.348490 0.052 Uiso 1 1 calc R U . . .
C01Z C 0.3427(3) 0.2554(3) 0.1321(2) 0.0408(14) Uani 1 1 d . . . . .
H01Z H 0.386536 0.262901 0.145451 0.049 Uiso 1 1 calc R U . . .
C020 C 0.5207(3) 0.3086(4) 0.5003(2) 0.0423(14) Uani 1 1 d . . . . .
H020 H 0.527914 0.345632 0.525223 0.051 Uiso 1 1 calc R U . . .
C021 C 0.5494(4) 0.2649(3) 0.0341(2) 0.0467(16) Uani 1 1 d . . . . .
C022 C 0.5544(3) 0.1389(3) 0.1942(2) 0.0405(13) Uani 1 1 d . . . . .
H022 H 0.578464 0.151957 0.165205 0.049 Uiso 1 1 calc R U . . .
C023 C 0.4062(3) 0.4780(4) -0.0254(2) 0.0397(13) Uani 1 1 d . . . . .
H023 H 0.431600 0.506087 -0.048738 0.048 Uiso 1 1 calc R U . . .
C024 C 0.3514(4) 0.7002(3) 0.1135(2) 0.0448(15) Uani 1 1 d . . . . .
H024 H 0.314349 0.731835 0.104983 0.054 Uiso 1 1 calc R U . . .
C025 C 0.5699(4) 0.7352(4) 0.3493(3) 0.0541(18) Uani 1 1 d . . . . .
H02A H 0.616248 0.729474 0.337507 0.081 Uiso 1 1 calc R U . . .
H02B H 0.560512 0.696079 0.374022 0.081 Uiso 1 1 calc R U . . .
H02C H 0.564486 0.785358 0.364245 0.081 Uiso 1 1 calc R U . . .
C026 C 0.4123(4) 0.7322(3) 0.1273(2) 0.0460(16) Uani 1 1 d . . . . .
H026 H 0.417078 0.785729 0.128225 0.055 Uiso 1 1 calc R U . . .
C027 C 0.6287(4) 0.1999(4) 0.3410(3) 0.0506(17) Uani 1 1 d . . . . .
H027 H 0.586233 0.200154 0.324538 0.061 Uiso 1 1 calc R U . . .
C028 C 0.5718(3) 0.0748(4) 0.2203(3) 0.0446(15) Uani 1 1 d . . . . .
H028 H 0.608231 0.044172 0.209453 0.053 Uiso 1 1 calc R U . . .
C029 C 0.7102(4) 0.6248(3) 0.2507(3) 0.0471(16) Uani 1 1 d . . . . .
H029 H 0.692147 0.622098 0.218181 0.057 Uiso 1 1 calc R U . . .
C02A C 0.5819(4) 0.5309(4) 0.4262(3) 0.0562(19) Uani 1 1 d . . . . .
H02D H 0.556298 0.576296 0.424355 0.067 Uiso 1 1 calc R U . . .
C02B C 0.6150(4) 0.5131(4) 0.4684(3) 0.0558(19) Uani 1 1 d . . . . .
H02E H 0.616940 0.547988 0.495062 0.067 Uiso 1 1 calc R U . . .
C02C C 0.3942(4) 0.4509(3) 0.3668(2) 0.0435(15) Uani 1 1 d . . . . .
H02F H 0.431526 0.466779 0.347580 0.052 Uiso 1 1 calc R U . . .
C02D C 0.3334(4) 0.2048(4) 0.0935(3) 0.0492(16) Uani 1 1 d . . . . .
H02G H 0.370797 0.178042 0.080464 0.059 Uiso 1 1 calc R U . . .
C02E C 0.5366(3) 0.0550(3) 0.2622(3) 0.0462(16) Uani 1 1 d . . . . .
H02H H 0.548754 0.010712 0.280115 0.055 Uiso 1 1 calc R U . . .
C02F C 0.5290(4) 0.1804(4) 0.4728(3) 0.0488(16) Uani 1 1 d . . . . .
H02I H 0.541417 0.129210 0.478916 0.059 Uiso 1 1 calc R U . . .
C02G C 0.3627(3) 0.4221(4) -0.0411(2) 0.0420(14) Uani 1 1 d . . . . .
H02J H 0.357675 0.412074 -0.075438 0.050 Uiso 1 1 calc R U . . .
C02H C 0.2697(4) 0.1934(4) 0.0741(3) 0.0511(17) Uani 1 1 d . . . . .
H02K H 0.263556 0.159815 0.046983 0.061 Uiso 1 1 calc R U . . .
C02I C 0.7638(4) 0.6959(4) 0.3145(3) 0.062(2) Uani 1 1 d . . . . .
H02L H 0.783135 0.741974 0.325956 0.075 Uiso 1 1 calc R U . . .
C02J C 0.5375(4) 0.2342(4) 0.5093(3) 0.0508(17) Uani 1 1 d . . . . .
H02M H 0.554902 0.219903 0.540686 0.061 Uiso 1 1 calc R U . . .
C02K C 0.7629(4) 0.6338(5) 0.3446(3) 0.060(2) Uani 1 1 d . . . . .
H02N H 0.780332 0.637474 0.377241 0.072 Uiso 1 1 calc R U . . .
C02L C 0.5851(4) 0.4831(4) 0.3857(3) 0.0535(19) Uani 1 1 d . . . . .
H02O H 0.561732 0.496438 0.356245 0.064 Uiso 1 1 calc R U . . .
C02M C 0.6565(4) 0.1320(4) 0.3543(3) 0.0505(17) Uani 1 1 d . . . . .
H02P H 0.631348 0.086797 0.349542 0.061 Uiso 1 1 calc R U . . .
C02N C 0.2150(4) 0.2304(4) 0.0937(3) 0.0557(19) Uani 1 1 d . . . . .
H02Q H 0.170978 0.221166 0.081112 0.067 Uiso 1 1 calc R U . . .
C02O C 0.2925(4) 0.4799(5) 0.4113(3) 0.059(2) Uani 1 1 d . . . . .
H02R H 0.260096 0.515800 0.422155 0.071 Uiso 1 1 calc R U . . .
C02P C 0.2844(4) 0.4054(5) 0.4226(3) 0.0543(19) Uani 1 1 d . . . . .
H02S H 0.246773 0.389850 0.441600 0.065 Uiso 1 1 calc R U . . .
F02Q F 0.8518(5) 0.4070(4) 0.3289(4) 0.167(5) Uani 1 1 d . . . . .
C02R C 0.1527(4) 0.7154(4) -0.0167(3) 0.0566(18) Uani 1 1 d . . . . .
H02 H 0.131444 0.736489 0.013280 0.068 Uiso 1 1 calc R U . . .
H H 0.116612 0.698727 -0.039688 0.068 Uiso 1 1 calc R U . . .
C02S C 0.7369(4) 0.6920(4) 0.2677(3) 0.062(2) Uani 1 1 d . . . . .
H02T H 0.736722 0.735474 0.247022 0.074 Uiso 1 1 calc R U . . .
C02T C 0.3475(5) 0.5041(4) 0.3843(3) 0.058(2) Uani 1 1 d . . . . .
H02U H 0.353518 0.556439 0.377553 0.069 Uiso 1 1 calc R U . . .
C02U C 0.7277(4) 0.2631(4) 0.3666(3) 0.0473(15) Uani 1 1 d . . . . .
H02V H 0.753611 0.308196 0.369264 0.057 Uiso 1 1 calc R U . . .
C02V C 0.7563(4) 0.1938(4) 0.3785(3) 0.0510(17) Uani 1 1 d . . . . .
H02W H 0.801753 0.191238 0.389717 0.061 Uiso 1 1 calc R U . . .
C02W C 0.7182(4) 0.1278(4) 0.3738(3) 0.0569(19) Uani 1 1 d . . . . .
H02X H 0.735997 0.080553 0.384455 0.068 Uiso 1 1 calc R U . . .
C02Y C 0.3260(4) 0.3804(4) -0.0071(3) 0.0550(19) Uani 1 1 d . . . . .
H02Y H 0.296877 0.341015 -0.017923 0.066 Uiso 1 1 calc R U . . .
C02Z C 0.5377(5) 0.7841(4) 0.2659(3) 0.071(3) Uani 1 1 d . . . . .
H02Z H 0.528863 0.835494 0.278014 0.107 Uiso 1 1 calc R U . . .
HA H 0.509338 0.774063 0.236883 0.107 Uiso 1 1 calc R U . . .
HB H 0.585267 0.779605 0.256875 0.107 Uiso 1 1 calc R U . . .
C030 C 0.6509(4) 0.3952(5) 0.4310(3) 0.065(2) Uani 1 1 d . . . . .
H030 H 0.674317 0.348347 0.433122 0.078 Uiso 1 1 calc R U . . .
F031 F 0.9622(5) 0.3814(6) 0.3365(6) 0.242(8) Uani 1 1 d . . . . .
C032 C 0.1951(5) 0.7728(5) -0.0403(4) 0.075(3) Uani 1 1 d . . . . .
H03M H 0.217891 0.750470 -0.068865 0.112 Uiso 1 1 calc R U . . .
H03N H 0.228884 0.791137 -0.016607 0.112 Uiso 1 1 calc R U . . .
H03O H 0.166955 0.815278 -0.051346 0.112 Uiso 1 1 calc R U . . .
C033 C 0.4983(5) 0.2742(6) -0.0070(3) 0.074(3) Uani 1 1 d . . . . .
H03A H 0.497343 0.327227 -0.017646 0.111 Uiso 1 1 calc R U . . .
H03B H 0.453621 0.259532 0.004936 0.111 Uiso 1 1 calc R U . . .
H03C H 0.510777 0.241883 -0.034899 0.111 Uiso 1 1 calc R U . . .
C034 C 0.6193(4) 0.2895(6) 0.0170(3) 0.074(3) Uani 1 1 d . . . . .
H03D H 0.633107 0.258415 -0.011113 0.111 Uiso 1 1 calc R U . . .
H03E H 0.651731 0.283116 0.044182 0.111 Uiso 1 1 calc R U . . .
H03F H 0.617961 0.342904 0.007128 0.111 Uiso 1 1 calc R U . . .
C035 C 0.6467(5) 0.4413(5) 0.4720(3) 0.072(3) Uani 1 1 d . . . . .
H035 H 0.665164 0.425031 0.502723 0.086 Uiso 1 1 calc R U . . .
C036 C 0.2004(5) 0.5268(6) 0.0232(4) 0.073(2) Uani 1 1 d . . . . .
H03P H 0.201261 0.501167 -0.008928 0.109 Uiso 1 1 calc R U . . .
H03Q H 0.182247 0.492289 0.048136 0.109 Uiso 1 1 calc R U . . .
H03R H 0.246323 0.541705 0.032570 0.109 Uiso 1 1 calc R U . . .
C039 C 0.1573(5) 0.5949(5) 0.0198(4) 0.076(3) Uani 1 1 d . . . . .
H03S H 0.115965 0.583438 0.000536 0.092 Uiso 1 1 calc R U . . .
H03T H 0.143897 0.611541 0.053233 0.092 Uiso 1 1 calc R U . . .
F03A F 0.8412(8) 0.3828(8) 0.4043(5) 0.227(7) Uani 1 1 d . . . . .
C03B C 0.4501(4) 0.7296(5) 0.3220(5) 0.098(4) Uani 1 1 d . . . . .
H03G H 0.441353 0.688442 0.345356 0.147 Uiso 1 1 calc R U . . .
H03H H 0.420754 0.723740 0.292953 0.147 Uiso 1 1 calc R U . . .
H03I H 0.440928 0.778351 0.337846 0.147 Uiso 1 1 calc R U . . .
F03C F 0.9390(11) 0.3615(7) 0.4159(6) 0.278(9) Uani 1 1 d . . . . .
C03D C 0.5492(9) 0.1873(5) 0.0558(4) 0.129(6) Uani 1 1 d . . . . .
H03J H 0.505171 0.177194 0.070669 0.193 Uiso 1 1 calc R U . . .
H03K H 0.584418 0.183704 0.081259 0.193 Uiso 1 1 calc R U . . .
H03L H 0.557883 0.149964 0.029837 0.193 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
Pd01 Pd02 2.5967(5) . ?
Pd01 Pd04 2.9181(5) . ?
Pd01 S006 2.3568(12) . ?
Pd01 P007 2.2736(12) . ?
Pd01 P00C 2.3350(13) . ?
Pd02 Pd03 2.9999(5) . ?
Pd02 S005 2.3527(13) . ?
Pd02 P008 2.2728(14) . ?
Pd02 P00B 2.3229(13) . ?
Pd03 Pd04 2.9861(5) . ?
Pd03 S005 2.3222(11) . ?
Pd03 S006 2.3613(12) . ?
Pd03 P00A 2.2744(13) . ?
Pd03 C015 2.004(5) . ?
Pd04 S005 2.3612(12) . ?
Pd04 S006 2.3389(12) . ?
Pd04 P009 2.2829(13) . ?
Pd04 C012 1.987(6) . ?
P007 C00S 1.828(5) . ?
P007 C00Z 1.833(6) . ?
P007 C011 1.823(6) . ?
P008 C00V 1.824(5) . ?
P008 C00X 1.826(6) . ?
P008 C00Z 1.846(5) . ?
P009 C00T 1.834(6) . ?
P009 C00Y 1.832(6) . ?
P009 C01B 1.820(5) . ?
P00A C00P 1.816(6) . ?
P00A C017 1.826(5) . ?
P00A C01P 1.831(6) . ?
P00B C00R 1.817(6) . ?
P00B C01E 1.817(6) . ?
P00B C01P 1.858(6) . ?
P00C C00U 1.837(6) . ?
P00C C00Y 1.861(5) . ?
P00C C014 1.820(6) . ?
P00D F00F 1.586(4) . ?
P00D F00G 1.613(4) . ?
P00D F00H 1.600(4) . ?
P00D F00I 1.605(4) . ?
P00D F00J 1.578(4) . ?
P00D F00K 1.589(4) . ?
P00E F00O 1.593(6) . ?
P00E F01U 1.571(7) . ?
P00E F02Q 1.491(7) . ?
P00E F031 1.463(8) . ?
P00E F03A 1.572(11) . ?
P00E F03C 1.556(12) . ?
N00L C012 1.142(7) . ?
N00L C021 1.464(7) . ?
N00M C015 1.120(7) . ?
N00M C01N 1.487(6) . ?
O00N C02R 1.419(9) . ?
O00N C039 1.429(10) . ?
C00P C010 1.402(8) . ?
C00P C019 1.393(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.407(8) . ?
C00Q C022 1.369(8) . ?
C00R C02L 1.380(8) . ?
C00R C030 1.368(9) . ?
C00S C00W 1.388(7) . ?
C00S C013 1.400(7) . ?
C00T C01C 1.380(8) . ?
C00T C01I 1.388(8) . ?
C00U C01X 1.389(8) . ?
C00U C01Z 1.376(9) . ?
C00V C01F 1.393(8) . ?
C00V C01T 1.408(8) . ?
C00W H00W 0.9500 . ?
C00W C01Q 1.381(8) . ?
C00X C01W 1.395(9) . ?
C00X C02C 1.393(9) . ?
C00Y H00A 0.9900 . ?
C00Y H00B 0.9900 . ?
C00Z H00C 0.9900 . ?
C00Z H00D 0.9900 . ?
C010 H010 0.9500 . ?
C010 C01G 1.372(8) . ?
C011 C01L 1.386(7) . ?
C013 H013 0.9500 . ?
C013 C01H 1.384(8) . ?
C014 C016 1.387(8) . ?
C014 C01A 1.397(8) . ?
C016 H016 0.9500 . ?
C016 C01V 1.385(9) . ?
C017 C01Y 1.384(9) . ?
C017 C029 1.393(9) . ?
C018 H018 0.9500 . ?
C018 C01B 1.399(8) . ?
C018 C024 1.387(8) . ?
C019 H019 0.9500 . ?
C019 C01O 1.406(8) . ?
C01A H01A 0.9500 . ?
C01A C01J 1.401(9) . ?
C01B C01D 1.387(8) . ?
C01C H01C 0.9500 . ?
C01C C02Y 1.388(9) . ?
C01D H01D 0.9500 . ?
C01D C01R 1.380(8) . ?
C01E C027 1.351(9) . ?
C01E C02U 1.421(9) . ?
C01F H01F 0.9500 . ?
C01F C020 1.390(8) . ?
C01G H01G 0.9500 . ?
C01G C01K 1.382(9) . ?
C01H H01H 0.9500 . ?
C01H C01M 1.378(8) . ?
C01I H01I 0.9500 . ?
C01I C023 1.386(9) . ?
C01J H01J 0.9500 . ?
C01J C01S 1.380(10) . ?
C01K H01K 0.9500 . ?
C01K C01O 1.386(9) . ?
C01L H01L 0.9500 . ?
C01L C02E 1.394(8) . ?
C01M H01M 0.9500 . ?
C01M C01Q 1.390(8) . ?
C01N C025 1.510(10) . ?
C01N C02Z 1.527(11) . ?
C01N C03B 1.479(11) . ?
C01O H01O 0.9500 . ?
C01P H01B 0.9900 . ?
C01P H01E 0.9900 . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C026 1.370(10) . ?
C01S H01S 0.9500 . ?
C01S C01V 1.380(9) . ?
C01T H01T 0.9500 . ?
C01T C02F 1.386(9) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C02P 1.387(9) . ?
C01X H01X 0.9500 . ?
C01X C02N 1.396(10) . ?
C01Y H01Y 0.9500 . ?
C01Y C02K 1.398(9) . ?
C01Z H01Z 0.9500 . ?
C01Z C02D 1.385(9) . ?
C020 H020 0.9500 . ?
C020 C02J 1.376(10) . ?
C021 C033 1.508(11) . ?
C021 C034 1.528(12) . ?
C021 C03D 1.491(11) . ?
C022 H022 0.9500 . ?
C022 C028 1.377(9) . ?
C023 H023 0.9500 . ?
C023 C02G 1.376(9) . ?
C024 H024 0.9500 . ?
C024 C026 1.383(10) . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02M 1.368(9) . ?
C028 H028 0.9500 . ?
C028 C02E 1.381(10) . ?
C029 H029 0.9500 . ?
C029 C02S 1.376(9) . ?
C02A H02D 0.9500 . ?
C02A C02B 1.350(11) . ?
C02A C02L 1.385(10) . ?
C02B H02E 0.9500 . ?
C02B C035 1.419(11) . ?
C02C H02F 0.9500 . ?
C02C C02T 1.404(9) . ?
C02D H02G 0.9500 . ?
C02D C02H 1.381(10) . ?
C02E H02H 0.9500 . ?
C02F H02I 0.9500 . ?
C02F C02J 1.381(11) . ?
C02G H02J 0.9500 . ?
C02G C02Y 1.390(10) . ?
C02H H02K 0.9500 . ?
C02H C02N 1.377(11) . ?
C02I H02L 0.9500 . ?
C02I C02K 1.366(13) . ?
C02I C02S 1.375(12) . ?
C02J H02M 0.9500 . ?
C02K H02N 0.9500 . ?
C02L H02O 0.9500 . ?
C02M H02P 0.9500 . ?
C02M C02W 1.332(10) . ?
C02N H02Q 0.9500 . ?
C02O H02R 0.9500 . ?
C02O C02P 1.360(12) . ?
C02O C02T 1.385(12) . ?
C02P H02S 0.9500 . ?
C02R H02 0.9900 . ?
C02R H 0.9900 . ?
C02R C032 1.468(12) . ?
C02S H02T 0.9500 . ?
C02T H02U 0.9500 . ?
C02U H02V 0.9500 . ?
C02U C02V 1.387(9) . ?
C02V H02W 0.9500 . ?
C02V C02W 1.393(10) . ?
C02W H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9800 . ?
C02Z HA 0.9800 . ?
C02Z HB 0.9800 . ?
C030 H030 0.9500 . ?
C030 C035 1.380(11) . ?
C032 H03M 0.9800 . ?
C032 H03N 0.9800 . ?
C032 H03O 0.9800 . ?
C033 H03A 0.9800 . ?
C033 H03B 0.9800 . ?
C033 H03C 0.9800 . ?
C034 H03D 0.9800 . ?
C034 H03E 0.9800 . ?
C034 H03F 0.9800 . ?
C035 H035 0.9500 . ?
C036 H03P 0.9800 . ?
C036 H03Q 0.9800 . ?
C036 H03R 0.9800 . ?
C036 C039 1.479(12) . ?
C039 H03S 0.9900 . ?
C039 H03T 0.9900 . ?
C03B H03G 0.9800 . ?
C03B H03H 0.9800 . ?
C03B H03I 0.9800 . ?
C03D H03J 0.9800 . ?
C03D H03K 0.9800 . ?
C03D H03L 0.9800 . ?

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
Pd02 Pd01 Pd04 88.649(14) . . ?
S006 Pd01 Pd02 81.95(3) . . ?
S006 Pd01 Pd04 51.30(3) . . ?
P007 Pd01 Pd02 82.13(3) . . ?
P007 Pd01 Pd04 129.85(4) . . ?
P007 Pd01 S006 164.00(5) . . ?
P007 Pd01 P00C 105.66(5) . . ?
P00C Pd01 Pd02 172.15(4) . . ?
P00C Pd01 Pd04 85.54(4) . . ?
P00C Pd01 S006 90.29(4) . . ?
Pd01 Pd02 Pd03 87.583(14) . . ?
S005 Pd02 Pd01 81.69(3) . . ?
S005 Pd02 Pd03 49.64(3) . . ?
P008 Pd02 Pd01 84.10(3) . . ?
P008 Pd02 Pd03 138.19(3) . . ?
P008 Pd02 S005 163.45(5) . . ?
P008 Pd02 P00B 102.79(5) . . ?
P00B Pd02 Pd01 170.87(4) . . ?
P00B Pd02 Pd03 83.28(3) . . ?
P00B Pd02 S005 92.29(5) . . ?
Pd04 Pd03 Pd02 80.313(12) . . ?
S005 Pd03 Pd02 50.53(3) . . ?
S005 Pd03 Pd04 50.97(3) . . ?
S005 Pd03 S006 85.51(4) . . ?
S006 Pd03 Pd02 73.64(3) . . ?
S006 Pd03 Pd04 50.23(3) . . ?
P00A Pd03 Pd02 97.98(4) . . ?
P00A Pd03 Pd04 124.07(4) . . ?
P00A Pd03 S005 85.02(4) . . ?
P00A Pd03 S006 170.09(4) . . ?
C015 Pd03 Pd02 127.42(17) . . ?
C015 Pd03 Pd04 126.64(16) . . ?
C015 Pd03 S005 176.11(16) . . ?
C015 Pd03 S006 90.69(16) . . ?
C015 Pd03 P00A 98.73(16) . . ?
Pd01 Pd04 Pd03 82.260(13) . . ?
S005 Pd04 Pd01 74.95(3) . . ?
S005 Pd04 Pd03 49.81(3) . . ?
S006 Pd04 Pd01 51.85(3) . . ?
S006 Pd04 Pd03 50.89(3) . . ?
S006 Pd04 S005 85.14(4) . . ?
P009 Pd04 Pd01 98.11(4) . . ?
P009 Pd04 Pd03 121.10(4) . . ?
P009 Pd04 S005 168.66(5) . . ?
P009 Pd04 S006 83.53(5) . . ?
C012 Pd04 Pd01 124.64(15) . . ?
C012 Pd04 Pd03 129.31(16) . . ?
C012 Pd04 S005 92.69(16) . . ?
C012 Pd04 S006 176.28(15) . . ?
C012 Pd04 P009 98.64(16) . . ?
Pd02 S005 Pd04 109.95(5) . . ?
Pd03 S005 Pd02 79.83(4) . . ?
Pd03 S005 Pd04 79.22(4) . . ?
Pd01 S006 Pd03 110.82(5) . . ?
Pd04 S006 Pd01 76.84(4) . . ?
Pd04 S006 Pd03 78.89(4) . . ?
C00S P007 Pd01 120.01(17) . . ?
C00S P007 C00Z 103.5(2) . . ?
C00Z P007 Pd01 109.04(17) . . ?
C011 P007 Pd01 114.92(17) . . ?
C011 P007 C00S 103.0(2) . . ?
C011 P007 C00Z 104.9(3) . . ?
C00V P008 Pd02 121.50(18) . . ?
C00V P008 C00X 101.0(3) . . ?
C00V P008 C00Z 103.7(2) . . ?
C00X P008 Pd02 115.8(2) . . ?
C00X P008 C00Z 103.5(3) . . ?
C00Z P008 Pd02 109.35(19) . . ?
C00T P009 Pd04 117.42(17) . . ?
C00Y P009 Pd04 110.93(18) . . ?
C00Y P009 C00T 107.1(3) . . ?
C01B P009 Pd04 112.84(19) . . ?
C01B P009 C00T 102.8(2) . . ?
C01B P009 C00Y 104.6(3) . . ?
C00P P00A Pd03 117.83(19) . . ?
C00P P00A C017 103.2(2) . . ?
C00P P00A C01P 101.5(3) . . ?
C017 P00A Pd03 114.64(19) . . ?
C017 P00A C01P 108.6(3) . . ?
C01P P00A Pd03 109.92(18) . . ?
C00R P00B Pd02 115.05(18) . . ?
C00R P00B C01E 107.4(3) . . ?
C00R P00B C01P 103.4(2) . . ?
C01E P00B Pd02 114.08(19) . . ?
C01E P00B C01P 99.3(3) . . ?
C01P P00B Pd02 115.90(18) . . ?
C00U P00C Pd01 115.05(19) . . ?
C00U P00C C00Y 101.1(2) . . ?
C00Y P00C Pd01 115.19(17) . . ?
C014 P00C Pd01 113.91(19) . . ?
C014 P00C C00U 108.6(3) . . ?
C014 P00C C00Y 101.5(2) . . ?
F00F P00D F00G 178.6(2) . . ?
F00F P00D F00H 90.2(2) . . ?
F00F P00D F00I 89.3(2) . . ?
F00F P00D F00K 90.7(2) . . ?
F00H P00D F00G 89.1(2) . . ?
F00H P00D F00I 89.0(2) . . ?
F00I P00D F00G 89.4(2) . . ?
F00J P00D F00F 90.6(2) . . ?
F00J P00D F00G 90.7(2) . . ?
F00J P00D F00H 90.9(2) . . ?
F00J P00D F00I 179.9(3) . . ?
F00J P00D F00K 90.8(3) . . ?
F00K P00D F00G 89.9(2) . . ?
F00K P00D F00H 178.0(3) . . ?
F00K P00D F00I 89.2(3) . . ?
F01U P00E F00O 178.1(4) . . ?
F01U P00E F03A 87.6(5) . . ?
F02Q P00E F00O 91.9(4) . . ?
F02Q P00E F01U 87.1(4) . . ?
F02Q P00E F03A 86.5(8) . . ?
F02Q P00E F03C 165.9(10) . . ?
F031 P00E F00O 90.6(4) . . ?
F031 P00E F01U 91.2(4) . . ?
F031 P00E F02Q 98.9(9) . . ?
F031 P00E F03A 174.4(10) . . ?
F031 P00E F03C 95.2(10) . . ?
F03A P00E F00O 90.7(5) . . ?
F03C P00E F00O 87.6(6) . . ?
F03C P00E F01U 93.0(6) . . ?
F03C P00E F03A 79.4(9) . . ?
C012 N00L C021 177.4(6) . . ?
C015 N00M C01N 179.3(7) . . ?
C02R O00N C039 111.0(6) . . ?
C010 C00P P00A 119.2(4) . . ?
C019 C00P P00A 121.8(4) . . ?
C019 C00P C010 119.0(5) . . ?
C011 C00Q H00Q 119.7 . . ?
C022 C00Q H00Q 119.7 . . ?
C022 C00Q C011 120.5(5) . . ?
C02L C00R P00B 118.2(4) . . ?
C030 C00R P00B 122.6(5) . . ?
C030 C00R C02L 118.8(6) . . ?
C00W C00S P007 120.6(4) . . ?
C00W C00S C013 118.8(5) . . ?
C013 C00S P007 120.4(4) . . ?
C01C C00T P009 122.8(5) . . ?
C01C C00T C01I 119.1(5) . . ?
C01I C00T P009 118.0(4) . . ?
C01X C00U P00C 122.9(5) . . ?
C01Z C00U P00C 117.5(4) . . ?
C01Z C00U C01X 119.3(6) . . ?
C01F C00V P008 119.7(4) . . ?
C01F C00V C01T 118.4(5) . . ?
C01T C00V P008 121.9(4) . . ?
C00S C00W H00W 119.9 . . ?
C01Q C00W C00S 120.3(5) . . ?
C01Q C00W H00W 119.9 . . ?
C01W C00X P008 120.5(5) . . ?
C02C C00X P008 119.5(5) . . ?
C02C C00X C01W 119.9(6) . . ?
P009 C00Y P00C 117.0(3) . . ?
P009 C00Y H00A 108.0 . . ?
P009 C00Y H00B 108.0 . . ?
P00C C00Y H00A 108.0 . . ?
P00C C00Y H00B 108.0 . . ?
H00A C00Y H00B 107.3 . . ?
P007 C00Z P008 106.0(3) . . ?
P007 C00Z H00C 110.5 . . ?
P007 C00Z H00D 110.5 . . ?
P008 C00Z H00C 110.5 . . ?
P008 C00Z H00D 110.5 . . ?
H00C C00Z H00D 108.7 . . ?
C00P C010 H010 119.7 . . ?
C01G C010 C00P 120.6(5) . . ?
C01G C010 H010 119.7 . . ?
C00Q C011 P007 118.9(4) . . ?
C01L C011 P007 122.2(4) . . ?
C01L C011 C00Q 118.8(5) . . ?
N00L C012 Pd04 175.5(5) . . ?
C00S C013 H013 119.8 . . ?
C01H C013 C00S 120.4(5) . . ?
C01H C013 H013 119.8 . . ?
C016 C014 P00C 117.5(4) . . ?
C016 C014 C01A 119.4(6) . . ?
C01A C014 P00C 123.1(5) . . ?
N00M C015 Pd03 176.1(5) . . ?
C014 C016 H016 119.7 . . ?
C01V C016 C014 120.6(6) . . ?
C01V C016 H016 119.7 . . ?
C01Y C017 P00A 124.6(5) . . ?
C01Y C017 C029 119.2(6) . . ?
C029 C017 P00A 116.2(5) . . ?
C01B C018 H018 120.1 . . ?
C024 C018 H018 120.1 . . ?
C024 C018 C01B 119.8(6) . . ?
C00P C019 H019 120.0 . . ?
C00P C019 C01O 120.0(6) . . ?
C01O C019 H019 120.0 . . ?
C014 C01A H01A 120.4 . . ?
C014 C01A C01J 119.2(6) . . ?
C01J C01A H01A 120.4 . . ?
C018 C01B P009 120.5(4) . . ?
C01D C01B P009 120.3(4) . . ?
C01D C01B C018 119.1(5) . . ?
C00T C01C H01C 119.7 . . ?
C00T C01C C02Y 120.5(6) . . ?
C02Y C01C H01C 119.7 . . ?
C01B C01D H01D 119.8 . . ?
C01R C01D C01B 120.4(6) . . ?
C01R C01D H01D 119.8 . . ?
C027 C01E P00B 121.0(5) . . ?
C027 C01E C02U 116.7(6) . . ?
C02U C01E P00B 121.5(5) . . ?
C00V C01F H01F 119.8 . . ?
C020 C01F C00V 120.3(6) . . ?
C020 C01F H01F 119.8 . . ?
C010 C01G H01G 119.7 . . ?
C010 C01G C01K 120.5(6) . . ?
C01K C01G H01G 119.7 . . ?
C013 C01H H01H 119.7 . . ?
C01M C01H C013 120.5(5) . . ?
C01M C01H H01H 119.7 . . ?
C00T C01I H01I 119.6 . . ?
C023 C01I C00T 120.8(5) . . ?
C023 C01I H01I 119.6 . . ?
C01A C01J H01J 119.5 . . ?
C01S C01J C01A 120.9(6) . . ?
C01S C01J H01J 119.5 . . ?
C01G C01K H01K 119.9 . . ?
C01G C01K C01O 120.1(6) . . ?
C01O C01K H01K 119.9 . . ?
C011 C01L H01L 119.9 . . ?
C011 C01L C02E 120.1(6) . . ?
C02E C01L H01L 119.9 . . ?
C01H C01M H01M 120.4 . . ?
C01H C01M C01Q 119.2(5) . . ?
C01Q C01M H01M 120.4 . . ?
N00M C01N C025 106.3(5) . . ?
N00M C01N C02Z 106.3(5) . . ?
C025 C01N C02Z 110.6(6) . . ?
C03B C01N N00M 107.7(5) . . ?
C03B C01N C025 112.6(8) . . ?
C03B C01N C02Z 112.9(7) . . ?
C019 C01O H01O 120.1 . . ?
C01K C01O C019 119.7(6) . . ?
C01K C01O H01O 120.1 . . ?
P00A C01P P00B 118.3(3) . . ?
P00A C01P H01B 107.7 . . ?
P00A C01P H01E 107.7 . . ?
P00B C01P H01B 107.7 . . ?
P00B C01P H01E 107.7 . . ?
H01B C01P H01E 107.1 . . ?
C00W C01Q C01M 120.8(5) . . ?
C00W C01Q H01Q 119.6 . . ?
C01M C01Q H01Q 119.6 . . ?
C01D C01R H01R 119.8 . . ?
C026 C01R C01D 120.5(6) . . ?
C026 C01R H01R 119.8 . . ?
C01J C01S H01S 120.3 . . ?
C01V C01S C01J 119.4(6) . . ?
C01V C01S H01S 120.3 . . ?
C00V C01T H01T 119.7 . . ?
C02F C01T C00V 120.5(6) . . ?
C02F C01T H01T 119.7 . . ?
C016 C01V H01V 119.7 . . ?
C01S C01V C016 120.5(6) . . ?
C01S C01V H01V 119.7 . . ?
C00X C01W H01W 120.2 . . ?
C02P C01W C00X 119.7(7) . . ?
C02P C01W H01W 120.2 . . ?
C00U C01X H01X 119.9 . . ?
C00U C01X C02N 120.3(7) . . ?
C02N C01X H01X 119.9 . . ?
C017 C01Y H01Y 120.4 . . ?
C017 C01Y C02K 119.2(7) . . ?
C02K C01Y H01Y 120.4 . . ?
C00U C01Z H01Z 119.7 . . ?
C00U C01Z C02D 120.7(6) . . ?
C02D C01Z H01Z 119.7 . . ?
C01F C020 H020 119.7 . . ?
C02J C020 C01F 120.5(6) . . ?
C02J C020 H020 119.7 . . ?
N00L C021 C033 106.5(6) . . ?
N00L C021 C034 107.6(6) . . ?
N00L C021 C03D 106.1(6) . . ?
C033 C021 C034 110.7(7) . . ?
C03D C021 C033 112.8(9) . . ?
C03D C021 C034 112.7(9) . . ?
C00Q C022 H022 119.8 . . ?
C00Q C022 C028 120.4(6) . . ?
C028 C022 H022 119.8 . . ?
C01I C023 H023 120.2 . . ?
C02G C023 C01I 119.6(6) . . ?
C02G C023 H023 120.2 . . ?
C018 C024 H024 119.9 . . ?
C026 C024 C018 120.2(6) . . ?
C026 C024 H024 119.9 . . ?
C01N C025 H02A 109.5 . . ?
C01N C025 H02B 109.5 . . ?
C01N C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C01R C026 C024 120.0(6) . . ?
C01R C026 H026 120.0 . . ?
C024 C026 H026 120.0 . . ?
C01E C027 H027 118.9 . . ?
C01E C027 C02M 122.2(7) . . ?
C02M C027 H027 118.9 . . ?
C022 C028 H028 119.9 . . ?
C022 C028 C02E 120.2(6) . . ?
C02E C028 H028 119.9 . . ?
C017 C029 H029 119.6 . . ?
C02S C029 C017 120.8(7) . . ?
C02S C029 H029 119.6 . . ?
C02B C02A H02D 119.9 . . ?
C02B C02A C02L 120.2(7) . . ?
C02L C02A H02D 119.9 . . ?
C02A C02B H02E 120.6 . . ?
C02A C02B C035 118.7(6) . . ?
C035 C02B H02E 120.6 . . ?
C00X C02C H02F 120.4 . . ?
C00X C02C C02T 119.3(7) . . ?
C02T C02C H02F 120.4 . . ?
C01Z C02D H02G 120.0 . . ?
C02H C02D C01Z 119.9(7) . . ?
C02H C02D H02G 120.0 . . ?
C01L C02E H02H 120.0 . . ?
C028 C02E C01L 120.0(6) . . ?
C028 C02E H02H 120.0 . . ?
C01T C02F H02I 120.0 . . ?
C02J C02F C01T 120.0(6) . . ?
C02J C02F H02I 120.0 . . ?
C023 C02G H02J 119.9 . . ?
C023 C02G C02Y 120.3(6) . . ?
C02Y C02G H02J 119.9 . . ?
C02D C02H H02K 119.9 . . ?
C02N C02H C02D 120.3(6) . . ?
C02N C02H H02K 119.9 . . ?
C02K C02I H02L 119.9 . . ?
C02K C02I C02S 120.1(6) . . ?
C02S C02I H02L 119.9 . . ?
C020 C02J C02F 120.2(6) . . ?
C020 C02J H02M 119.9 . . ?
C02F C02J H02M 119.9 . . ?
C01Y C02K H02N 119.6 . . ?
C02I C02K C01Y 120.8(7) . . ?
C02I C02K H02N 119.6 . . ?
C00R C02L C02A 121.3(6) . . ?
C00R C02L H02O 119.3 . . ?
C02A C02L H02O 119.3 . . ?
C027 C02M H02P 119.3 . . ?
C02W C02M C027 121.5(7) . . ?
C02W C02M H02P 119.3 . . ?
C01X C02N H02Q 120.2 . . ?
C02H C02N C01X 119.5(6) . . ?
C02H C02N H02Q 120.2 . . ?
C02P C02O H02R 119.6 . . ?
C02P C02O C02T 120.7(6) . . ?
C02T C02O H02R 119.6 . . ?
C01W C02P H02S 119.7 . . ?
C02O C02P C01W 120.6(7) . . ?
C02O C02P H02S 119.7 . . ?
O00N C02R H02 110.2 . . ?
O00N C02R H 110.2 . . ?
O00N C02R C032 107.4(6) . . ?
H02 C02R H 108.5 . . ?
C032 C02R H02 110.2 . . ?
C032 C02R H 110.2 . . ?
C029 C02S H02T 120.1 . . ?
C02I C02S C029 119.9(8) . . ?
C02I C02S H02T 120.1 . . ?
C02C C02T H02U 120.1 . . ?
C02O C02T C02C 119.8(7) . . ?
C02O C02T H02U 120.1 . . ?
C01E C02U H02V 120.1 . . ?
C02V C02U C01E 119.8(6) . . ?
C02V C02U H02V 120.1 . . ?
C02U C02V H02W 120.2 . . ?
C02U C02V C02W 119.7(7) . . ?
C02W C02V H02W 120.2 . . ?
C02M C02W C02V 119.1(6) . . ?
C02M C02W H02X 120.4 . . ?
C02V C02W H02X 120.4 . . ?
C01C C02Y C02G 119.7(6) . . ?
C01C C02Y H02Y 120.2 . . ?
C02G C02Y H02Y 120.2 . . ?
C01N C02Z H02Z 109.5 . . ?
C01N C02Z HA 109.5 . . ?
C01N C02Z HB 109.5 . . ?
H02Z C02Z HA 109.5 . . ?
H02Z C02Z HB 109.5 . . ?
HA C02Z HB 109.5 . . ?
C00R C030 H030 119.8 . . ?
C00R C030 C035 120.4(7) . . ?
C035 C030 H030 119.8 . . ?
C02R C032 H03M 109.5 . . ?
C02R C032 H03N 109.5 . . ?
C02R C032 H03O 109.5 . . ?
H03M C032 H03N 109.5 . . ?
H03M C032 H03O 109.5 . . ?
H03N C032 H03O 109.5 . . ?
C021 C033 H03A 109.5 . . ?
C021 C033 H03B 109.5 . . ?
C021 C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
C021 C034 H03D 109.5 . . ?
C021 C034 H03E 109.5 . . ?
C021 C034 H03F 109.5 . . ?
H03D C034 H03E 109.5 . . ?
H03D C034 H03F 109.5 . . ?
H03E C034 H03F 109.5 . . ?
C02B C035 H035 120.0 . . ?
C030 C035 C02B 120.0(7) . . ?
C030 C035 H035 120.0 . . ?
H03P C036 H03Q 109.5 . . ?
H03P C036 H03R 109.5 . . ?
H03Q C036 H03R 109.5 . . ?
C039 C036 H03P 109.5 . . ?
C039 C036 H03Q 109.5 . . ?
C039 C036 H03R 109.5 . . ?
O00N C039 C036 108.2(7) . . ?
O00N C039 H03S 110.1 . . ?
O00N C039 H03T 110.1 . . ?
C036 C039 H03S 110.1 . . ?
C036 C039 H03T 110.1 . . ?
H03S C039 H03T 108.4 . . ?
C01N C03B H03G 109.5 . . ?
C01N C03B H03H 109.5 . . ?
C01N C03B H03I 109.5 . . ?
H03G C03B H03H 109.5 . . ?
H03G C03B H03I 109.5 . . ?
H03H C03B H03I 109.5 . . ?
C021 C03D H03J 109.5 . . ?
C021 C03D H03K 109.5 . . ?
C021 C03D H03L 109.5 . . ?
H03J C03D H03K 109.5 . . ?
H03J C03D H03L 109.5 . . ?
H03K C03D H03L 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
Pd01 P007 C00S C00W 102.8(4) . . . . ?
Pd01 P007 C00S C013 -72.4(5) . . . . ?
Pd01 P007 C00Z P008 -30.2(3) . . . . ?
Pd01 P007 C011 C00Q -26.0(5) . . . . ?
Pd01 P007 C011 C01L 156.3(4) . . . . ?
Pd01 P00C C00U C01X 155.7(5) . . . . ?
Pd01 P00C C00U C01Z -30.0(5) . . . . ?
Pd01 P00C C00Y P009 42.0(4) . . . . ?
Pd01 P00C C014 C016 -10.4(5) . . . . ?
Pd01 P00C C014 C01A 167.3(4) . . . . ?
Pd02 P008 C00V C01F 91.1(5) . . . . ?
Pd02 P008 C00V C01T -88.2(5) . . . . ?
Pd02 P008 C00X C01W 162.9(4) . . . . ?
Pd02 P008 C00X C02C -20.9(5) . . . . ?
Pd02 P008 C00Z P007 -21.1(3) . . . . ?
Pd02 P00B C00R C02L -41.8(6) . . . . ?
Pd02 P00B C00R C030 131.2(6) . . . . ?
Pd02 P00B C01E C027 0.5(7) . . . . ?
Pd02 P00B C01E C02U 169.5(5) . . . . ?
Pd02 P00B C01P P00A 43.5(4) . . . . ?
Pd03 P00A C00P C010 -176.0(3) . . . . ?
Pd03 P00A C00P C019 0.7(5) . . . . ?
Pd03 P00A C017 C01Y 109.9(5) . . . . ?
Pd03 P00A C017 C029 -68.3(5) . . . . ?
Pd03 P00A C01P P00B -18.4(4) . . . . ?
Pd04 P009 C00T C01C 92.2(5) . . . . ?
Pd04 P009 C00T C01I -84.0(5) . . . . ?
Pd04 P009 C00Y P00C -21.1(3) . . . . ?
Pd04 P009 C01B C018 -168.4(4) . . . . ?
Pd04 P009 C01B C01D 12.3(5) . . . . ?
P007 C00S C00W C01Q -175.5(4) . . . . ?
P007 C00S C013 C01H 176.4(4) . . . . ?
P007 C011 C01L C02E 179.2(5) . . . . ?
P008 C00V C01F C020 -179.3(5) . . . . ?
P008 C00V C01T C02F -179.9(5) . . . . ?
P008 C00X C01W C02P 177.9(5) . . . . ?
P008 C00X C02C C02T -176.6(5) . . . . ?
P009 C00T C01C C02Y -176.2(6) . . . . ?
P009 C00T C01I C023 177.2(5) . . . . ?
P009 C01B C01D C01R 179.7(5) . . . . ?
P00A C00P C010 C01G 176.4(4) . . . . ?
P00A C00P C019 C01O -176.3(4) . . . . ?
P00A C017 C01Y C02K -176.4(5) . . . . ?
P00A C017 C029 C02S 177.2(6) . . . . ?
P00B C00R C02L C02A 177.9(6) . . . . ?
P00B C00R C030 C035 -175.9(7) . . . . ?
P00B C01E C027 C02M -179.0(6) . . . . ?
P00B C01E C02U C02V -178.5(6) . . . . ?
P00C C00U C01X C02N 172.8(5) . . . . ?
P00C C00U C01Z C02D -172.6(5) . . . . ?
P00C C014 C016 C01V -178.9(4) . . . . ?
P00C C014 C01A C01J 179.5(4) . . . . ?
C00P P00A C017 C01Y -120.7(5) . . . . ?
C00P P00A C017 C029 61.2(5) . . . . ?
C00P P00A C01P P00B -143.9(3) . . . . ?
C00P C010 C01G C01K 0.2(8) . . . . ?
C00P C019 C01O C01K -0.3(8) . . . . ?
C00Q C011 C01L C02E 1.5(8) . . . . ?
C00Q C022 C028 C02E 0.7(10) . . . . ?
C00R P00B C01E C027 129.2(6) . . . . ?
C00R P00B C01E C02U -61.7(7) . . . . ?
C00R P00B C01P P00A -83.3(3) . . . . ?
C00R C030 C035 C02B -3.4(15) . . . . ?
C00S P007 C00Z P008 -159.0(3) . . . . ?
C00S P007 C011 C00Q 106.3(4) . . . . ?
C00S P007 C011 C01L -71.4(5) . . . . ?
C00S C00W C01Q C01M -0.3(9) . . . . ?
C00S C013 C01H C01M -1.5(9) . . . . ?
C00T P009 C00Y P00C 108.2(3) . . . . ?
C00T P009 C01B C018 64.2(5) . . . . ?
C00T P009 C01B C01D -115.1(5) . . . . ?
C00T C01C C02Y C02G -1.2(12) . . . . ?
C00T C01I C023 C02G -0.5(10) . . . . ?
C00U P00C C00Y P009 -82.7(3) . . . . ?
C00U P00C C014 C016 119.2(4) . . . . ?
C00U P00C C014 C01A -63.1(5) . . . . ?
C00U C01X C02N C02H -0.6(11) . . . . ?
C00U C01Z C02D C02H -0.3(10) . . . . ?
C00V P008 C00X C01W -63.8(5) . . . . ?
C00V P008 C00X C02C 112.3(5) . . . . ?
C00V P008 C00Z P007 -152.1(3) . . . . ?
C00V C01F C020 C02J -1.4(10) . . . . ?
C00V C01T C02F C02J -0.3(11) . . . . ?
C00W C00S C013 C01H 1.2(8) . . . . ?
C00X P008 C00V C01F -38.6(5) . . . . ?
C00X P008 C00V C01T 142.1(5) . . . . ?
C00X P008 C00Z P007 102.8(3) . . . . ?
C00X C01W C02P C02O -1.2(10) . . . . ?
C00X C02C C02T C02O -1.5(10) . . . . ?
C00Y P009 C00T C01C -33.3(6) . . . . ?
C00Y P009 C00T C01I 150.4(4) . . . . ?
C00Y P009 C01B C018 -47.7(5) . . . . ?
C00Y P009 C01B C01D 133.1(5) . . . . ?
C00Y P00C C00U C01X -79.5(5) . . . . ?
C00Y P00C C00U C01Z 94.8(5) . . . . ?
C00Y P00C C014 C016 -134.8(4) . . . . ?
C00Y P00C C014 C01A 42.9(5) . . . . ?
C00Z P007 C00S C00W -135.5(4) . . . . ?
C00Z P007 C00S C013 49.3(5) . . . . ?
C00Z P007 C011 C00Q -145.8(4) . . . . ?
C00Z P007 C011 C01L 36.6(5) . . . . ?
C00Z P008 C00V C01F -145.6(5) . . . . ?
C00Z P008 C00V C01T 35.1(5) . . . . ?
C00Z P008 C00X C01W 43.3(5) . . . . ?
C00Z P008 C00X C02C -140.6(5) . . . . ?
C010 C00P C019 C01O 0.5(8) . . . . ?
C010 C01G C01K C01O 0.1(9) . . . . ?
C011 P007 C00S C00W -26.5(5) . . . . ?
C011 P007 C00S C013 158.3(4) . . . . ?
C011 P007 C00Z P008 93.3(3) . . . . ?
C011 C00Q C022 C028 -0.2(9) . . . . ?
C011 C01L C02E C028 -1.0(9) . . . . ?
C013 C00S C00W C01Q -0.3(8) . . . . ?
C013 C01H C01M C01Q 0.9(9) . . . . ?
C014 P00C C00U C01X 26.7(6) . . . . ?
C014 P00C C00U C01Z -159.0(5) . . . . ?
C014 P00C C00Y P009 165.6(3) . . . . ?
C014 C016 C01V C01S -1.0(9) . . . . ?
C014 C01A C01J C01S 0.3(9) . . . . ?
C016 C014 C01A C01J -2.9(8) . . . . ?
C017 P00A C00P C010 56.5(5) . . . . ?
C017 P00A C00P C019 -126.7(5) . . . . ?
C017 P00A C01P P00B 107.8(3) . . . . ?
C017 C01Y C02K C02I -2.2(11) . . . . ?
C017 C029 C02S C02I 0.9(12) . . . . ?
C018 C01B C01D C01R 0.4(9) . . . . ?
C018 C024 C026 C01R 0.1(10) . . . . ?
C019 C00P C010 C01G -0.5(8) . . . . ?
C01A C014 C016 C01V 3.2(8) . . . . ?
C01A C01J C01S C01V 1.9(9) . . . . ?
C01B P009 C00T C01C -143.3(5) . . . . ?
C01B P009 C00T C01I 40.5(5) . . . . ?
C01B P009 C00Y P00C -143.1(3) . . . . ?
C01B C018 C024 C026 1.2(10) . . . . ?
C01B C01D C01R C026 0.9(9) . . . . ?
C01C C00T C01I C023 0.8(9) . . . . ?
C01D C01R C026 C024 -1.1(10) . . . . ?
C01E P00B C00R C02L -170.0(6) . . . . ?
C01E P00B C00R C030 3.0(7) . . . . ?
C01E P00B C01P P00A 166.1(3) . . . . ?
C01E C027 C02M C02W -5.5(13) . . . . ?
C01E C02U C02V C02W 0.9(11) . . . . ?
C01F C00V C01T C02F 0.8(9) . . . . ?
C01F C020 C02J C02F 2.0(10) . . . . ?
C01G C01K C01O C019 0.0(9) . . . . ?
C01H C01M C01Q C00W -0.1(9) . . . . ?
C01I C00T C01C C02Y 0.0(10) . . . . ?
C01I C023 C02G C02Y -0.8(10) . . . . ?
C01J C01S C01V C016 -1.5(9) . . . . ?
C01P P00A C00P C010 -56.0(5) . . . . ?
C01P P00A C00P C019 120.8(5) . . . . ?
C01P P00A C017 C01Y -13.5(6) . . . . ?
C01P P00A C017 C029 168.4(5) . . . . ?
C01P P00B C00R C02L 85.6(6) . . . . ?
C01P P00B C00R C030 -101.4(6) . . . . ?
C01P P00B C01E C027 -123.5(6) . . . . ?
C01P P00B C01E C02U 45.6(6) . . . . ?
C01T C00V C01F C020 0.0(9) . . . . ?
C01T C02F C02J C020 -1.1(11) . . . . ?
C01W C00X C02C C02T -0.5(9) . . . . ?
C01X C00U C01Z C02D 1.9(9) . . . . ?
C01Y C017 C029 C02S -1.1(10) . . . . ?
C01Z C00U C01X C02N -1.4(10) . . . . ?
C01Z C02D C02H C02N -1.8(11) . . . . ?
C022 C00Q C011 P007 -178.7(5) . . . . ?
C022 C00Q C011 C01L -0.9(8) . . . . ?
C022 C028 C02E C01L -0.1(10) . . . . ?
C023 C02G C02Y C01C 1.6(12) . . . . ?
C024 C018 C01B P009 179.3(5) . . . . ?
C024 C018 C01B C01D -1.4(9) . . . . ?
C027 C01E C02U C02V -9.0(11) . . . . ?
C027 C02M C02W C02V -3.2(13) . . . . ?
C029 C017 C01Y C02K 1.7(9) . . . . ?
C02A C02B C035 C030 8.2(15) . . . . ?
C02B C02A C02L C00R 0.4(13) . . . . ?
C02C C00X C01W C02P 1.8(9) . . . . ?
C02D C02H C02N C01X 2.3(11) . . . . ?
C02K C02I C02S C029 -1.3(12) . . . . ?
C02L C00R C030 C035 -2.9(13) . . . . ?
C02L C02A C02B C035 -6.7(13) . . . . ?
C02P C02O C02T C02C 2.2(11) . . . . ?
C02R O00N C039 C036 169.1(8) . . . . ?
C02S C02I C02K C01Y 2.0(12) . . . . ?
C02T C02O C02P C01W -0.8(11) . . . . ?
C02U C01E C027 C02M 11.4(11) . . . . ?
C02U C02V C02W C02M 5.3(12) . . . . ?
C030 C00R C02L C02A 4.6(12) . . . . ?
C039 O00N C02R C032 179.4(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 284 88 ' '
2 0.678 0.177 0.494 26 1 ' '
3 0.178 0.323 0.994 26 1 ' '
4 0.000 0.500 0.500 284 88 ' '
5 0.822 0.677 0.006 26 2 ' '
6 0.322 0.823 0.506 26 2 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.317
_oxdiff_exptl_absorpt_empirical_full_min 0.813
####################################################################### 
# 
# 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_dhw-10-220514-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2343117'
loop_
_audit_author_name
_audit_author_address
'Hongwen Deng'
;Xiamen University
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C85 H84 N2 P6 Pd4 S2, 2(C20 H12 O4 P), 6(C H4 O), H2 O'
_chemical_formula_sum            'C131 H134 N2 O15 P8 Pd4 S2'
_chemical_formula_weight         2713.87
_chemical_absolute_configuration rmad
_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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.87810(10)
_cell_length_b                   17.51700(10)
_cell_length_c                   20.33390(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.6150(10)
_cell_angle_gamma                90
_cell_volume                     6069.39(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    79905
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.8320
_cell_measurement_theta_min      3.9250
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.244
_exptl_absorpt_coefficient_mu    6.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            112583
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.791
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  34.00   1.00    1.00    --  -41.94  77.00 120.00  109
  2  ω   -116.00 -18.00   1.00    1.00    --  -41.94 -37.00-180.00   98
  3  ω   -114.00 -14.00   1.00    1.00    --  -41.94 -57.00-120.00  100
  4  ω   -114.00 -14.00   1.00    1.00    --  -41.94 -57.00 -60.00  100
  5  ω   -116.00 -18.00   1.00    1.00    --  -41.94 -37.00 -60.00   98
  6  ω   -116.00 -18.00   1.00    1.00    --  -41.94 -37.00-150.00   98
  7  ω     27.00  98.00   1.00    1.00    --   41.94-125.00 -90.00   71
  8  ω     76.00 178.00   1.00    1.00    --  106.88  68.00 -89.65  102
  9  ω     81.00 178.00   1.00    1.00    --  106.88  46.00 -98.42   97
 10  ω     77.00 178.00   1.00    1.00    --  106.88  63.00  17.85  101
 11  ω     77.00 178.00   1.00    1.00    --  106.88  65.00 -76.47  101
 12  ω     78.00 178.00   1.00    1.00    --  106.88  59.00 -70.12  100
 13  ω     76.00 178.00   1.00    1.00    --  106.88  68.00 -32.33  102
 14  ω     78.00 178.00   1.00    1.00    --  106.88  62.00   8.45  100
 15  ω     77.00 178.00   1.00    1.00    --  106.88  65.00 -44.08  101
 16  ω     34.00 133.00   1.00    1.00    --  106.88 -45.00 120.00   99
 17  ω     97.00 178.00   1.00    1.00    --  106.88 125.00  90.00   81
 18  ω     78.00 178.00   1.00    1.00    --  106.88  60.00  38.48  100
 19  ω     76.00 178.00   1.00    1.00    --  106.88  70.00-127.27  102
 20  ω     24.00 107.00   1.00    1.00    --  106.88 -94.00  30.00   83
 21  ω    103.00 178.00   1.00    1.00    --  106.88 109.00  59.00   75
 22  ω     78.00 178.00   1.00    1.00    --  106.88  61.00 -60.00  100
 23  ω     77.00 178.00   1.00    1.00    --  106.88  64.00 -11.97  101
 24  ω     77.00 178.00   1.00    1.00    --  106.88  66.00  17.61  101
 25  ω     81.00 178.00   1.00    1.00    --  106.88  45.00 -90.00   97
 26  ω     82.00 177.00   1.00    1.00    --  106.88  45.00 -30.00   95
 27  ω     79.00 106.00   1.00    1.00    --  106.88  61.00 -90.00   27
 28  ω     78.00 104.00   1.00    1.00    --  106.88  61.00   0.00   26
 29  ω     78.00 104.00   1.00    1.00    --  106.88  61.00 -30.00   26
 30  ω     79.00 104.00   1.00    1.00    --  106.88  58.00 -67.14   25
 31  ω     77.00 103.00   1.00    1.00    --  106.88  63.00 -19.39   26
 32  ω     81.00 108.00   1.00    1.00    --  106.88  53.00 -96.88   27
 33  ω    110.00 178.00   1.00    1.00    --  106.88  77.00-120.00   68
 34  ω     79.00 106.00   1.00    1.00    --  106.88  54.00-114.08   27
 35  ω     80.00 107.00   1.00    1.00    --  106.88  54.00  -3.59   27
 36  ω     80.00 105.00   1.00    1.00    --  106.88  55.00 -91.95   25
 37  ω     78.00 104.00   1.00    1.00    --  106.88  60.00   6.41   26
 38  ω     78.00 106.00   1.00    1.00    --  106.88  58.00  10.61   28
;
_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      0.0140776000
_diffrn_orient_matrix_UB_12      0.0231114000
_diffrn_orient_matrix_UB_13      0.0758841000
_diffrn_orient_matrix_UB_21      0.0876749000
_diffrn_orient_matrix_UB_22      -0.0197419000
_diffrn_orient_matrix_UB_23      0.0160168000
_diffrn_orient_matrix_UB_31      0.0170537000
_diffrn_orient_matrix_UB_32      0.0825164000
_diffrn_orient_matrix_UB_33      -0.0174280000
_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         0.861
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                22913
_reflns_number_total             23507
_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.
 
 _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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 10269 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         23507
_refine_ls_number_restraints     2876
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+7.3114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1-O6
 2.65 with sigma of 0.02
 O6-O1
 2.7 with sigma of 0.02
 H6E-O1
 2.3 with sigma of 0.02
 O047-H7
 1.96 with sigma of 0.02
 H6D-O1
 2.3 with sigma of 0.02
 O1-C1
 1.42 with sigma of 0.02
 H1-O048
 1.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00K \\sim C00M \\sim C00N \\sim C00P \\sim C00R \\sim C00S \\sim C00U \\sim
C00V \\sim C00W \\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim
C013 \\sim C014 \\sim C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim
C01A \\sim C01B \\sim C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim
C01H \\sim C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim
C01O \\sim C01P \\sim C01Q \\sim C01R \\sim C01S \\sim C01T \\sim C01U \\sim
C01V \\sim C01W \\sim C01X \\sim C01Y \\sim C01Z \\sim C020 \\sim C021 \\sim
C022 \\sim C023 \\sim C024 \\sim C025 \\sim C026 \\sim C027 \\sim C028 \\sim
C029 \\sim C02A \\sim C02B \\sim C02C \\sim C02E \\sim C02F \\sim C02G \\sim
C02H \\sim C02I \\sim C02J \\sim C02K \\sim C02L \\sim C02M \\sim C02N \\sim
C02O \\sim C02P \\sim C02Q \\sim C02R \\sim C02S \\sim C02T \\sim C02U \\sim
C02V \\sim C02W \\sim C02X \\sim C02Y \\sim C02Z \\sim C030 \\sim C031 \\sim
C032 \\sim C034 \\sim C035 \\sim C036 \\sim C037 \\sim C038 \\sim C039 \\sim
C03B \\sim C03C \\sim C03D \\sim C03E \\sim C03F \\sim C03G \\sim C03H \\sim
C03I \\sim C03J \\sim C03K \\sim C03L \\sim C03M \\sim C03O \\sim C03P \\sim
C03Q \\sim C03R \\sim C03S \\sim C03T \\sim C03U \\sim C03V \\sim C03W \\sim
C03X \\sim C03Z \\sim C040 \\sim C041 \\sim C042 \\sim C043 \\sim C045 \\sim
C046 \\sim C049 \\sim C04A \\sim C04C \\sim C04D \\sim C04E \\sim C5 \\sim C9
\\sim C3 \\sim C6 \\sim C2 \\sim C1: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3.8A
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04D) \\sim Ueq, Uanis(C04C) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O048) \\sim Ueq, Uanis(P00E) \\sim Ueq, Uanis(O047) \\sim Ueq,
Uanis(O02D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Riding coordinates:
 O6(H6D,H6E)
4.b Secondary CH2 refined with riding coordinates:
 C014(H01A,H01B), C01H(H01I,H01J), C01Q(H01R,H01S)
4.c Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00W(H00W), C010(H010), C012(H012), C013(H013), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01C), C01C(H01D),
 C01D(H01E), C01E(H01F), C01F(H01G), C01G(H01H), C01I(H01K), C01J(H01L),
 C01K(H01M), C01L(H01N), C01M(H01O), C01N(H01P), C01O(H01Q), C01T(H01T),
 C01U(H01U), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C024(H024), C026(H026), C027(H027), C028(H028),
 C02B(H02D), C02C(H02E), C02E(H02F), C02F(H02G), C02H(H02H), C02I(H02I),
 C02J(H02R), C02K(H02K), C02M(H02N), C02N(H02T), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02S(H02S), C02U(H02U), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C030(H030), C031(H031), C032(H032), C034(H034), C035(H035), C036(H036),
 C037(H037), C038(H038), C039(H039), C03E(H03E), C03F(H03H), C03H(H03I),
 C03I(H03J), C03K(H03K), C03M(H03M), C03O(H03O), C03P(H03P), C03Q(H03Q),
 C03R(H03R), C03S(H03S), C03U(H03U), C03V(H03V), C03X(H03X), C040(H040),
 C042(H042), C043(H043), C045(H045), C046(H046), C04A(H04A), C04E(H04H)
4.d Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C), C02L(H02J,H02L,H02M), C03T(H03A,H03B,H03C), C03Z(H03D,
 H03F,H03G), C04C(H04B,H04C,H04D), C04D(H04E,H04F,H04G), C5(H5A,H5B,H5C),
 C9(H9A,H9B,H9C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C1(H1A,H1B,
 H1C)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O5(H5), O3(H3), O4(H4), O7(H7), O1(H1)
;
_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 0.63032(2) 0.70950(2) 0.76626(2) 0.01289(7) Uani 1 1 d . . . . .
Pd02 Pd 0.50052(2) 0.63155(2) 0.80193(2) 0.01277(7) Uani 1 1 d . . . . .
Pd03 Pd 0.49896(2) 0.77394(2) 0.65526(2) 0.01170(7) Uani 1 1 d . . . . .
Pd04 Pd 0.41787(2) 0.77429(2) 0.74097(2) 0.01231(7) Uani 1 1 d . . . . .
P005 P 0.45042(6) 0.89399(7) 0.63090(6) 0.0136(2) Uani 1 1 d . . . . .
P006 P 0.57870(6) 0.75500(7) 0.58460(6) 0.0136(2) Uani 1 1 d . . . . .
S007 S 0.54237(6) 0.75770(6) 0.82285(5) 0.0133(2) Uani 1 1 d . . . . .
P008 P 0.31717(6) 0.80467(7) 0.64555(6) 0.0145(2) Uani 1 1 d . . . . .
P009 P 0.35589(6) 0.76031(7) 0.82605(6) 0.0147(2) Uani 1 1 d . . . . .
P00A P 0.48018(6) 0.63650(8) 0.90699(6) 0.0150(2) Uani 1 1 d . . . . .
S00B S 0.52096(6) 0.64705(6) 0.69375(5) 0.0128(2) Uani 1 1 d . . . . .
P00C P 0.69456(6) 0.65332(7) 0.69711(6) 0.0144(2) Uani 1 1 d . . . . .
P00D P -0.19894(7) 0.31010(8) 0.91309(7) 0.0219(3) Uani 1 1 d . . . . .
P00E P 0.19597(19) 0.21891(19) 0.60815(13) 0.0946(12) Uani 1 1 d . U . . .
O00F O -0.1093(2) 0.2986(2) 0.9140(2) 0.0260(8) Uani 1 1 d . . . . .
O00G O -0.1994(2) 0.2966(2) 0.9848(2) 0.0251(8) Uani 1 1 d . . . . .
O00H O -0.2139(2) 0.3993(2) 0.8922(2) 0.0234(8) Uani 1 1 d . . . . .
O00I O -0.2543(2) 0.2676(3) 0.85609(19) 0.0301(8) Uani 1 1 d . . . . .
C00K C 0.4698(3) 0.9619(3) 0.7030(3) 0.0228(10) Uani 1 1 d . U . . .
C00M C 0.4630(3) 0.5263(3) 0.7746(3) 0.0217(10) Uani 1 1 d . U . . .
C00N C 0.3328(3) 0.8498(3) 0.8614(3) 0.0202(9) Uani 1 1 d . U . . .
N00O N 0.7661(2) 0.8033(3) 0.8672(2) 0.0210(9) Uani 1 1 d . . . . .
C00P C 0.7020(3) 0.5499(3) 0.7027(3) 0.0183(9) Uani 1 1 d . U . . .
O00Q O 0.2012(3) 0.1332(4) 0.6406(2) 0.0519(14) Uani 1 1 d . . . . .
C00R C 0.5237(3) 0.7365(3) 0.4948(3) 0.0228(10) Uani 1 1 d . U . . .
C00S C 0.7189(3) 0.7671(3) 0.8304(2) 0.0197(9) Uani 1 1 d . U . . .
N00T N 0.4362(3) 0.4692(3) 0.7524(2) 0.0215(9) Uani 1 1 d . . . . .
C00U C 0.6505(3) 0.8301(3) 0.5874(3) 0.0181(9) Uani 1 1 d . U . . .
C00V C 0.6401(3) 0.6669(3) 0.9729(3) 0.0233(10) Uani 1 1 d . U . . .
H00V H 0.649202 0.653861 0.930656 0.028 Uiso 1 1 calc R U . . .
C00W C 0.2979(3) 0.8519(3) 0.9140(3) 0.0228(10) Uani 1 1 d . U . . .
H00W H 0.283260 0.805566 0.931014 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.3935(4) 0.4014(4) 0.7194(3) 0.0309(13) Uani 1 1 d . U . . .
C00Z C 0.4410(3) 0.5502(3) 0.9344(3) 0.0205(10) Uani 1 1 d . U . . .
C010 C 0.6761(3) 0.4294(3) 0.7488(3) 0.0255(11) Uani 1 1 d . U . . .
H010 H 0.654608 0.401241 0.778735 0.031 Uiso 1 1 calc R U . . .
C011 C 0.4763(3) 0.9500(3) 0.5654(2) 0.0171(9) Uani 1 1 d . U . . .
C012 C 0.5277(3) 1.0279(3) 0.4670(3) 0.0260(11) Uani 1 1 d . U . . .
H012 H 0.545059 1.054321 0.433551 0.031 Uiso 1 1 calc R U . . .
C013 C 0.7463(3) 0.9160(3) 0.6600(3) 0.0240(10) Uani 1 1 d . U . . .
H013 H 0.768589 0.939983 0.703416 0.029 Uiso 1 1 calc R U . . .
C014 C 0.6424(3) 0.6693(3) 0.6057(2) 0.0177(9) Uani 1 1 d . U . . .
H01A H 0.609514 0.623837 0.587995 0.021 Uiso 1 1 calc R U . . .
H01B H 0.681715 0.672812 0.580528 0.021 Uiso 1 1 calc R U . . .
C015 C 0.6712(3) 0.5083(3) 0.7476(3) 0.0215(10) Uani 1 1 d . U . . .
H015 H 0.647238 0.534205 0.777054 0.026 Uiso 1 1 calc R U . . .
C016 C 0.7018(3) 0.6926(3) 1.0287(3) 0.0304(12) Uani 1 1 d . U . . .
H016 H 0.753022 0.697044 1.024203 0.036 Uiso 1 1 calc R U . . .
C017 C 0.9229(3) 0.6984(3) 0.7987(3) 0.0230(10) Uani 1 1 d . U . . .
H017 H 0.957741 0.687227 0.843182 0.028 Uiso 1 1 calc R U . . .
C018 C 0.6800(3) 0.8455(3) 0.5326(3) 0.0223(10) Uani 1 1 d . U . . .
H018 H 0.657585 0.821863 0.489053 0.027 Uiso 1 1 calc R U . . .
C019 C 0.3117(3) 0.6593(3) 0.5867(3) 0.0229(10) Uani 1 1 d . U . . .
H019 H 0.347792 0.644435 0.629518 0.027 Uiso 1 1 calc R U . . .
C01A C 0.4236(4) 1.0282(4) 0.6966(3) 0.0299(11) Uani 1 1 d . U . . .
H01C H 0.381426 1.037635 0.655929 0.036 Uiso 1 1 calc R U . . .
C01B C 0.5650(3) 0.6605(3) 0.9797(3) 0.0199(10) Uani 1 1 d . U . . .
C01C C 0.9482(3) 0.7422(3) 0.7530(3) 0.0256(11) Uani 1 1 d . U . . .
H01D H 0.999802 0.762844 0.766580 0.031 Uiso 1 1 calc R U . . .
C01D C 0.6830(3) 0.8668(3) 0.6504(3) 0.0212(10) Uani 1 1 d . U . . .
H01E H 0.661623 0.857979 0.687182 0.025 Uiso 1 1 calc R U . . .
C01E C 0.6151(4) 0.7030(4) 1.0986(3) 0.0318(12) Uani 1 1 d . U . . .
H01F H 0.606793 0.714395 1.141560 0.038 Uiso 1 1 calc R U . . .
C01F C 0.3562(3) 0.9175(3) 0.8381(3) 0.0232(10) Uani 1 1 d . U . . .
H01G H 0.381382 0.916721 0.803171 0.028 Uiso 1 1 calc R U . . .
C01G C 0.5310(3) 0.9489(4) 0.7624(3) 0.0272(11) Uani 1 1 d . U . . .
H01H H 0.561776 0.903885 0.766470 0.033 Uiso 1 1 calc R U . . .
C01H C 0.4129(3) 0.7151(3) 0.9092(2) 0.0189(9) Uani 1 1 d . U . . .
H01I H 0.444015 0.755660 0.939145 0.023 Uiso 1 1 calc R U . . .
H01J H 0.374913 0.695854 0.931952 0.023 Uiso 1 1 calc R U . . .
C01I C 0.6890(4) 0.7117(4) 1.0908(3) 0.0328(12) Uani 1 1 d . U . . .
H01K H 0.730941 0.730742 1.127995 0.039 Uiso 1 1 calc R U . . .
C01J C 0.2852(3) 0.6060(4) 0.5341(3) 0.0293(12) Uani 1 1 d . U . . .
H01L H 0.303327 0.554802 0.541087 0.035 Uiso 1 1 calc R U . . .
C01K C 0.4430(4) 0.7482(3) 0.4751(3) 0.0279(12) Uani 1 1 d . U . . .
H01M H 0.418734 0.764870 0.508218 0.033 Uiso 1 1 calc R U . . .
C01L C 0.5036(4) 1.0663(4) 0.8103(3) 0.0404(14) Uani 1 1 d . U . . .
H01N H 0.515669 1.102317 0.846940 0.048 Uiso 1 1 calc R U . . .
C01M C 0.2196(3) 0.9004(3) 0.6930(3) 0.0230(10) Uani 1 1 d . U . . .
H01O H 0.260074 0.937359 0.699362 0.028 Uiso 1 1 calc R U . . .
C01N C 0.7374(3) 0.5114(3) 0.6597(3) 0.0221(10) Uani 1 1 d . U . . .
H01P H 0.758398 0.539108 0.629219 0.027 Uiso 1 1 calc R U . . .
C01O C 0.5406(3) 0.9996(3) 0.5854(3) 0.0201(9) Uani 1 1 d . U . . .
H01Q H 0.567163 1.006969 0.633069 0.024 Uiso 1 1 calc R U . . .
C01P C 0.2690(3) 0.6999(3) 0.8000(3) 0.0208(9) Uani 1 1 d . U . . .
C01Q C 0.3427(3) 0.8878(3) 0.6007(3) 0.0204(10) Uani 1 1 d . U . . .
H01R H 0.323573 0.880443 0.550107 0.024 Uiso 1 1 calc R U . . .
H01S H 0.318995 0.934958 0.612471 0.024 Uiso 1 1 calc R U . . .
C01R C 0.2853(3) 0.7345(3) 0.5768(3) 0.0196(10) Uani 1 1 d . U . . .
C01S C -0.0900(3) 0.4541(3) 0.8936(3) 0.0209(9) Uani 1 1 d . U . . .
C01T C 0.3058(3) 0.9879(4) 0.9177(3) 0.0280(11) Uani 1 1 d . U . . .
H01T H 0.295393 1.035183 0.936114 0.034 Uiso 1 1 calc R U . . .
C01U C 0.4635(3) 0.9784(4) 0.4461(3) 0.0255(11) Uani 1 1 d . U . . .
H01U H 0.437344 0.971290 0.398356 0.031 Uiso 1 1 calc R U . . .
C01V C 0.5588(4) 0.7090(4) 0.4462(3) 0.0317(11) Uani 1 1 d . U . . .
H01V H 0.613644 0.699389 0.459034 0.038 Uiso 1 1 calc R U . . .
C01W C 0.7955(3) 0.6858(3) 0.7136(3) 0.0191(9) Uani 1 1 d . U . . .
C01X C 0.3424(3) 0.9871(3) 0.8666(3) 0.0272(11) Uani 1 1 d . U . . .
H01X H 0.358158 1.033629 0.850833 0.033 Uiso 1 1 calc R U . . .
C01Y C 0.4380(3) 0.9397(3) 0.4948(3) 0.0205(10) Uani 1 1 d . U . . .
H01Y H 0.394382 0.906025 0.480235 0.025 Uiso 1 1 calc R U . . .
C01Z C 0.2017(3) 0.7090(4) 0.8215(3) 0.0218(9) Uani 1 1 d . U . . .
H01Z H 0.196750 0.752117 0.848145 0.026 Uiso 1 1 calc R U . . .
C020 C 0.1932(4) 0.1162(4) 0.7549(3) 0.0365(13) Uani 1 1 d . U . . .
H020 H 0.248022 0.125288 0.772476 0.044 Uiso 1 1 calc R U . . .
C021 C 0.7117(3) 0.3911(3) 0.7070(3) 0.0274(11) Uani 1 1 d . U . . .
H021 H 0.715630 0.337017 0.708926 0.033 Uiso 1 1 calc R U . . .
C022 C 0.8215(3) 0.7274(3) 0.6666(3) 0.0232(10) Uani 1 1 d . U . . .
H022 H 0.787683 0.736358 0.621300 0.028 Uiso 1 1 calc R U . . .
C023 C 0.8229(3) 0.8537(3) 0.9149(3) 0.0240(11) Uani 1 1 d . U . . .
C024 C 0.4922(4) 0.4978(4) 0.9738(4) 0.0429(15) Uani 1 1 d . U . . .
H024 H 0.546938 0.508264 0.988447 0.051 Uiso 1 1 calc R U . . .
C025 C 0.8941(3) 0.8071(4) 0.9536(3) 0.0324(13) Uani 1 1 d . U . . .
H02A H 0.877778 0.765656 0.978625 0.049 Uiso 1 1 calc R U . . .
H02B H 0.931887 0.839932 0.986406 0.049 Uiso 1 1 calc R U . . .
H02C H 0.918628 0.785425 0.920703 0.049 Uiso 1 1 calc R U . . .
C026 C 0.1426(3) 0.6543(4) 0.8033(3) 0.0279(11) Uani 1 1 d . U . . .
H026 H 0.097426 0.660264 0.818170 0.033 Uiso 1 1 calc R U . . .
C027 C 0.5659(3) 1.0382(3) 0.5365(3) 0.0231(10) Uani 1 1 d . U . . .
H027 H 0.609490 1.071859 0.550761 0.028 Uiso 1 1 calc R U . . .
C028 C 0.4415(4) 1.0798(4) 0.7518(3) 0.0360(13) Uani 1 1 d . U . . .
H028 H 0.410703 1.124579 0.748914 0.043 Uiso 1 1 calc R U . . .
C029 C 0.0764(3) 0.1053(3) 0.6547(3) 0.0275(11) Uani 1 1 d . U . . .
C02A C 0.0297(3) 0.0922(3) 0.7008(3) 0.0274(11) Uani 1 1 d . U . . .
C02B C 0.7433(3) 0.8963(4) 0.5428(3) 0.0281(11) Uani 1 1 d . U . . .
H02D H 0.763159 0.907544 0.505546 0.034 Uiso 1 1 calc R U . . .
C02C C 0.2734(3) 0.6370(4) 0.7592(3) 0.0266(10) Uani 1 1 d . U . . .
H02E H 0.317592 0.631259 0.742854 0.032 Uiso 1 1 calc R U . . .
O02D O 0.1016(4) 0.2302(3) 0.5786(3) 0.072(2) Uani 1 1 d . U . . .
C02E C 0.3873(4) 0.4125(4) 0.9706(3) 0.0326(12) Uani 1 1 d . U . . .
H02F H 0.369127 0.365099 0.982479 0.039 Uiso 1 1 calc R U . . .
C02F C 0.8466(3) 0.6707(3) 0.7798(3) 0.0214(10) Uani 1 1 d . U . . .
H02G H 0.829004 0.641570 0.811618 0.026 Uiso 1 1 calc R U . . .
C02G C -0.0817(3) 0.3959(3) 0.8430(3) 0.0236(10) Uani 1 1 d . U . . .
C02H C 0.5531(4) 0.6776(3) 1.0436(3) 0.0277(11) Uani 1 1 d . U . . .
H02H H 0.502514 0.671620 1.049005 0.033 Uiso 1 1 calc R U . . .
C02I C 0.7418(3) 0.4320(3) 0.6621(3) 0.0262(11) Uani 1 1 d . U . . .
H02I H 0.765460 0.405531 0.632712 0.031 Uiso 1 1 calc R U . . .
C02J C -0.1734(3) 0.5141(3) 0.9545(3) 0.0236(10) Uani 1 1 d . U . . .
H02R H -0.221929 0.514770 0.964524 0.028 Uiso 1 1 calc R U . . .
C02K C 0.3974(5) 0.7355(4) 0.4070(3) 0.0431(16) Uani 1 1 d . U . . .
H02K H 0.342325 0.743519 0.393550 0.052 Uiso 1 1 calc R U . . .
C02L C 0.7811(4) 0.8870(4) 0.9638(4) 0.0378(15) Uani 1 1 d . U . . .
H02J H 0.731976 0.911118 0.936869 0.057 Uiso 1 1 calc R U . . .
H02L H 0.814946 0.925090 0.993802 0.057 Uiso 1 1 calc R U . . .
H02M H 0.769679 0.845951 0.992115 0.057 Uiso 1 1 calc R U . . .
C02M C 0.8982(3) 0.7559(3) 0.6871(3) 0.0265(11) Uani 1 1 d . U . . .
H02N H 0.916201 0.785046 0.655544 0.032 Uiso 1 1 calc R U . . .
C02N C 0.0136(3) 0.6247(4) 0.9952(3) 0.0274(11) Uani 1 1 d . U . . .
H02T H 0.003506 0.664331 1.023229 0.033 Uiso 1 1 calc R U . . .
C02O C 0.1638(3) 0.7786(3) 0.6499(3) 0.0208(9) Uani 1 1 d . U . . .
H02O H 0.166235 0.731583 0.627387 0.025 Uiso 1 1 calc R U . . .
C02P C 0.2327(3) 0.6274(4) 0.4715(3) 0.0365(13) Uani 1 1 d . U . . .
H02P H 0.214450 0.590775 0.435736 0.044 Uiso 1 1 calc R U . . .
C02Q C 0.5478(4) 1.0014(4) 0.8161(3) 0.0361(13) Uani 1 1 d . U . . .
H02Q H 0.590035 0.992252 0.856856 0.043 Uiso 1 1 calc R U . . .
C02R C -0.0307(3) 0.5103(3) 0.9234(3) 0.0200(9) Uani 1 1 d . U . . .
C02S C 0.1555(3) 0.9156(3) 0.7157(3) 0.0249(11) Uani 1 1 d . U . . .
H02S H 0.152681 0.962512 0.738345 0.030 Uiso 1 1 calc R U . . .
C02T C -0.0687(3) 0.4168(4) 0.7786(3) 0.0263(10) Uani 1 1 d . U . . .
C02U C 0.5118(5) 0.6963(4) 0.3793(3) 0.0438(15) Uani 1 1 d . U . . .
H02U H 0.534875 0.676554 0.346469 0.053 Uiso 1 1 calc R U . . .
C02V C 0.2252(3) 0.8313(3) 0.6609(3) 0.0200(9) Uani 1 1 d . U . . .
C02W C 0.0990(3) 0.7951(3) 0.6720(3) 0.0247(11) Uani 1 1 d . U . . .
H02W H 0.057032 0.759578 0.663775 0.030 Uiso 1 1 calc R U . . .
C02X C -0.1191(3) 0.5712(3) 0.9794(3) 0.0238(10) Uani 1 1 d . U . . .
H02X H -0.130783 0.612062 1.005403 0.029 Uiso 1 1 calc R U . . .
C02Y C 0.0443(3) 0.5085(3) 0.9124(3) 0.0230(10) Uani 1 1 d . U . . .
H02Y H 0.055816 0.469519 0.884537 0.028 Uiso 1 1 calc R U . . .
C02Z C -0.0415(3) 0.0577(4) 0.4672(3) 0.0282(11) Uani 1 1 d . U . . .
C030 C 0.2313(3) 0.7554(4) 0.5130(3) 0.0297(12) Uani 1 1 d . U . . .
H030 H 0.211773 0.806119 0.505784 0.036 Uiso 1 1 calc R U . . .
C031 C 0.4332(5) 0.7112(4) 0.3590(3) 0.0503(17) Uani 1 1 d . U . . .
H031 H 0.403113 0.704941 0.312093 0.060 Uiso 1 1 calc R U . . .
C032 C 0.1000(3) 0.5626(4) 0.9417(3) 0.0270(11) Uani 1 1 d . U . . .
H032 H 0.149813 0.560234 0.934099 0.032 Uiso 1 1 calc R U . . .
C034 C -0.0974(3) -0.0692(4) 0.4590(3) 0.0323(12) Uani 1 1 d . U . . .
H034 H -0.128773 -0.108850 0.432662 0.039 Uiso 1 1 calc R U . . .
C035 C 0.2843(3) 0.9206(3) 0.9417(3) 0.0267(11) Uani 1 1 d . U . . .
H035 H 0.260228 0.921329 0.977419 0.032 Uiso 1 1 calc R U . . .
C036 C -0.0666(3) 0.4932(4) 0.7577(3) 0.0275(11) Uani 1 1 d . U . . .
H036 H -0.070768 0.533247 0.787856 0.033 Uiso 1 1 calc R U . . .
C037 C 0.7770(3) 0.9301(3) 0.6061(3) 0.0265(11) Uani 1 1 d . U . . .
H037 H 0.820946 0.962973 0.612770 0.032 Uiso 1 1 calc R U . . .
C038 C -0.0593(4) -0.0793(4) 0.5295(3) 0.0311(12) Uani 1 1 d . U . . .
H038 H -0.064189 -0.126861 0.550291 0.037 Uiso 1 1 calc R U . . .
C039 C 0.0842(3) 0.6214(4) 0.9827(3) 0.0295(12) Uani 1 1 d . U . . .
H039 H 0.122978 0.659033 1.001751 0.035 Uiso 1 1 calc R U . . .
C03B C -0.0919(3) 0.3203(3) 0.8541(3) 0.0267(11) Uani 1 1 d . U . . .
C03C C -0.1570(3) 0.4552(3) 0.9146(3) 0.0210(10) Uani 1 1 d . U . . .
C03D C 0.0679(4) 0.0878(4) 0.7733(3) 0.0305(12) Uani 1 1 d . U . . .
C03E C 0.3616(4) 0.5342(4) 0.9135(4) 0.0368(13) Uani 1 1 d . U . . .
H03E H 0.325019 0.570489 0.887325 0.044 Uiso 1 1 calc R U . . .
C03F C -0.0888(3) -0.0015(4) 0.4284(3) 0.0303(11) Uani 1 1 d . U . . .
H03H H -0.114773 0.005869 0.380627 0.036 Uiso 1 1 calc R U . . .
C03G C -0.0625(3) 0.3581(4) 0.7324(3) 0.0346(12) Uani 1 1 d . U . . .
C03H C -0.0532(4) 0.0869(4) 0.6780(3) 0.0319(12) Uani 1 1 d . U . . .
H03I H -0.080110 0.091536 0.630076 0.038 Uiso 1 1 calc R U . . .
C03I C 0.0230(4) 0.0734(4) 0.8188(3) 0.0355(13) Uani 1 1 d . U . . .
H03J H 0.048480 0.068274 0.866870 0.043 Uiso 1 1 calc R U . . .
C03J C -0.0454(3) 0.5687(3) 0.9661(3) 0.0215(10) Uani 1 1 d . U . . .
C03K C 0.2144(4) 0.5830(4) 0.7423(4) 0.0370(13) Uani 1 1 d . U . . .
H03K H 0.218661 0.539627 0.715550 0.044 Uiso 1 1 calc R U . . .
C03L C 0.1548(4) 0.1195(4) 0.6836(3) 0.0344(12) Uani 1 1 d . U . . .
C03M C -0.0852(3) 0.2622(4) 0.8096(4) 0.0370(12) Uani 1 1 d . U . . .
H03M H -0.091490 0.210293 0.820500 0.044 Uiso 1 1 calc R U . . .
C03O C 0.1483(3) 0.5924(4) 0.7648(3) 0.0345(13) Uani 1 1 d . U . . .
H03O H 0.107433 0.555592 0.753098 0.041 Uiso 1 1 calc R U . . .
C03P C -0.0570(4) 0.0669(4) 0.7935(4) 0.0383(13) Uani 1 1 d . U . . .
H03P H -0.086789 0.056665 0.824147 0.046 Uiso 1 1 calc R U . . .
C03Q C -0.0953(4) 0.0755(4) 0.7225(4) 0.0379(13) Uani 1 1 d . U . . .
H03Q H -0.150928 0.073164 0.705633 0.046 Uiso 1 1 calc R U . . .
C03R C 0.0954(3) 0.8628(3) 0.7057(3) 0.0245(10) Uani 1 1 d . U . . .
H03R H 0.051926 0.873130 0.721942 0.029 Uiso 1 1 calc R U . . .
C03S C -0.0585(3) 0.5107(4) 0.6944(3) 0.0337(13) Uani 1 1 d . U . . .
H03S H -0.057718 0.562588 0.680934 0.040 Uiso 1 1 calc R U . . .
C03T C 0.8445(4) 0.9154(4) 0.8714(4) 0.0407(15) Uani 1 1 d . U . . .
H03A H 0.867842 0.891764 0.838525 0.061 Uiso 1 1 calc R U . . .
H03B H 0.882298 0.950581 0.901363 0.061 Uiso 1 1 calc R U . . .
H03C H 0.797143 0.943539 0.846070 0.061 Uiso 1 1 calc R U . . .
C03U C -0.0154(3) -0.0228(3) 0.5691(3) 0.0264(10) Uani 1 1 d . U . . .
H03U H 0.008690 -0.031161 0.617038 0.032 Uiso 1 1 calc R U . . .
C03V C -0.0513(4) 0.4522(5) 0.6497(4) 0.0418(14) Uani 1 1 d . U . . .
H03V H -0.045400 0.464822 0.606088 0.050 Uiso 1 1 calc R U . . .
C03W C 0.0409(4) 0.1091(4) 0.5783(3) 0.0314(12) Uani 1 1 d . U . . .
C03X C 0.4649(4) 0.4298(4) 0.9925(4) 0.0468(16) Uani 1 1 d . U . . .
H03X H 0.500903 0.394735 1.021097 0.056 Uiso 1 1 calc R U . . .
C03Z C 0.3269(6) 0.4257(5) 0.6608(5) 0.071(3) Uani 1 1 d . U . . .
H03D H 0.287938 0.451569 0.678020 0.106 Uiso 1 1 calc R U . . .
H03F H 0.302885 0.380872 0.633748 0.106 Uiso 1 1 calc R U . . .
H03G H 0.345428 0.460804 0.631593 0.106 Uiso 1 1 calc R U . . .
C040 C 0.2068(4) 0.7018(4) 0.4613(3) 0.0394(14) Uani 1 1 d . U . . .
H040 H 0.171631 0.716410 0.417966 0.047 Uiso 1 1 calc R U . . .
C041 C -0.0054(3) 0.0485(3) 0.5394(3) 0.0262(10) Uani 1 1 d . U . . .
C042 C -0.0695(3) 0.2809(4) 0.7504(4) 0.0387(12) Uani 1 1 d . U . . .
H042 H -0.063071 0.241480 0.720419 0.046 Uiso 1 1 calc R U . . .
C043 C 0.1503(4) 0.0998(4) 0.7985(3) 0.0338(13) Uani 1 1 d . U . . .
H043 H 0.176082 0.096429 0.846632 0.041 Uiso 1 1 calc R U . . .
C045 C -0.0269(4) 0.1250(4) 0.4340(3) 0.0395(14) Uani 1 1 d . U . . .
H045 H -0.051330 0.131604 0.385882 0.047 Uiso 1 1 calc R U . . .
C046 C -0.0526(4) 0.3782(5) 0.6675(4) 0.0418(14) Uani 1 1 d . U . . .
H046 H -0.047007 0.339296 0.636809 0.050 Uiso 1 1 calc R U . . .
O047 O 0.2338(5) 0.2103(7) 0.5510(4) 0.138(5) Uani 1 1 d D U . . .
O048 O 0.2194(6) 0.2780(5) 0.6646(4) 0.125(4) Uani 1 1 d D U . . .
C049 C 0.0556(4) 0.1709(4) 0.5434(4) 0.0435(15) Uani 1 1 d . U . . .
C04A C 0.3357(4) 0.4641(5) 0.9312(4) 0.0477(16) Uani 1 1 d . U . . .
H04A H 0.281330 0.452118 0.915511 0.057 Uiso 1 1 calc R U . . .
C04C C 0.4488(6) 0.3466(7) 0.7043(7) 0.091(4) Uani 1 1 d . U . . .
H04B H 0.469220 0.367724 0.668545 0.137 Uiso 1 1 calc R U . . .
H04C H 0.421460 0.298523 0.688061 0.137 Uiso 1 1 calc R U . . .
H04D H 0.492319 0.337282 0.746327 0.137 Uiso 1 1 calc R U . . .
C04D C 0.3669(8) 0.3612(7) 0.7739(5) 0.098(4) Uani 1 1 d . U . . .
H04E H 0.409892 0.360341 0.817290 0.147 Uiso 1 1 calc R U . . .
H04F H 0.351467 0.308800 0.759017 0.147 Uiso 1 1 calc R U . . .
H04G H 0.321905 0.388419 0.780750 0.147 Uiso 1 1 calc R U . . .
C04E C 0.0220(5) 0.1801(4) 0.4708(4) 0.0482(17) Uani 1 1 d . U . . .
H04H H 0.033620 0.223999 0.448268 0.058 Uiso 1 1 calc R U . . .
O2 O -0.0761(3) 0.3064(3) 1.1066(2) 0.0364(10) Uani 1 1 d . . . . .
H2 H -0.107225 0.298095 1.067145 0.055 Uiso 1 1 calc R U . . .
C5 C -0.0642(3) 0.3852(4) 1.1162(3) 0.0355(14) Uani 1 1 d . . . . .
H5A H -0.018800 0.394472 1.156818 0.053 Uiso 1 1 calc R U . . .
H5B H -0.110950 0.408633 1.123243 0.053 Uiso 1 1 calc R U . . .
H5C H -0.054475 0.407506 1.075393 0.053 Uiso 1 1 calc R U . . .
O5 O -0.2537(4) 0.1647(6) 0.7549(5) 0.110(4) Uani 1 1 d . . . . .
H5 H -0.245139 0.194880 0.788470 0.166 Uiso 1 1 calc R U . . .
C9 C -0.2935(5) 0.1004(5) 0.7678(5) 0.064(3) Uani 1 1 d . . . . .
H9A H -0.260091 0.073218 0.808131 0.096 Uiso 1 1 calc R U . . .
H9B H -0.306164 0.066591 0.727529 0.096 Uiso 1 1 calc R U . . .
H9C H -0.342026 0.116447 0.776693 0.096 Uiso 1 1 calc R U . . .
O3 O -0.4138(3) 0.2690(4) 0.8450(3) 0.0669(17) Uani 1 1 d . . . . .
H3 H -0.367266 0.262666 0.844949 0.100 Uiso 1 1 calc R U . . .
C3 C -0.4154(4) 0.3203(6) 0.8982(4) 0.055(2) Uani 1 1 d . . . . .
H3A H -0.399354 0.371175 0.887515 0.082 Uiso 1 1 calc R U . . .
H3B H -0.379117 0.302576 0.942033 0.082 Uiso 1 1 calc R U . . .
H3C H -0.468645 0.322815 0.902046 0.082 Uiso 1 1 calc R U . . .
O4 O -0.2822(3) 0.1679(3) 1.0088(2) 0.0338(9) Uani 1 1 d . . . . .
H4 H -0.255548 0.203817 0.999963 0.051 Uiso 1 1 calc R U . . .
C6 C -0.3066(4) 0.1194(4) 0.9518(3) 0.0382(15) Uani 1 1 d . . . . .
H6A H -0.333842 0.075278 0.963497 0.057 Uiso 1 1 calc R U . . .
H6B H -0.260803 0.101898 0.939090 0.057 Uiso 1 1 calc R U . . .
H6C H -0.342332 0.146953 0.912957 0.057 Uiso 1 1 calc R U . . .
O7 O 0.2665(5) 0.0587(8) 0.5153(5) 0.134(5) Uani 1 1 d . . . . .
H7 H 0.260425 0.106178 0.516196 0.201 Uiso 1 1 calc DR U . . .
C2 C 0.1969(7) 0.0244(12) 0.5003(6) 0.132(8) Uani 1 1 d . . . . .
H2A H 0.183466 0.015241 0.542971 0.199 Uiso 1 1 calc R U . . .
H2B H 0.199070 -0.024429 0.477444 0.199 Uiso 1 1 calc R U . . .
H2C H 0.156879 0.057098 0.469584 0.199 Uiso 1 1 calc R U . . .
O1 O 0.1706(10) 0.3091(7) 0.7790(7) 0.198(7) Uani 1 1 d D U . . .
H1 H 0.195479 0.295133 0.752052 0.297 Uiso 1 1 calc DR U . . .
C1 C 0.1479(8) 0.3827(9) 0.7658(10) 0.135(5) Uani 1 1 d D U . . .
H1A H 0.179458 0.415294 0.803061 0.202 Uiso 1 1 calc R U . . .
H1B H 0.092324 0.387579 0.762777 0.202 Uiso 1 1 calc R U . . .
H1C H 0.155375 0.398445 0.721980 0.202 Uiso 1 1 calc R U . . .
O6 O 0.1148(9) 0.2648(11) 0.8820(8) 0.249(9) Uani 1 1 d D U . . .
H6D H 0.150339 0.299969 0.886426 0.374 Uiso 1 1 d DR U . . .
H6E H 0.100609 0.247539 0.839926 0.374 Uiso 1 1 d DR 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 Pd02 2.9656(4) . ?
Pd01 Pd03 2.9454(4) . ?
Pd01 S007 2.3673(11) . ?
Pd01 S00B 2.3342(11) . ?
Pd01 P00C 2.2894(12) . ?
Pd01 C00S 1.994(5) . ?
Pd02 Pd04 2.9771(5) . ?
Pd02 S007 2.3304(11) . ?
Pd02 P00A 2.2746(11) . ?
Pd02 S00B 2.3521(11) . ?
Pd02 C00M 1.984(6) . ?
Pd03 Pd04 2.5824(4) . ?
Pd03 P005 2.2716(13) . ?
Pd03 P006 2.3337(11) . ?
Pd03 S00B 2.3499(12) . ?
Pd04 S007 2.3595(11) . ?
Pd04 P008 2.2749(12) . ?
Pd04 P009 2.3327(11) . ?
P005 C00K 1.837(5) . ?
P005 C011 1.823(5) . ?
P005 C01Q 1.839(5) . ?
P006 C00R 1.822(5) . ?
P006 C00U 1.827(5) . ?
P006 C014 1.855(5) . ?
P008 C01Q 1.847(5) . ?
P008 C01R 1.819(5) . ?
P008 C02V 1.825(5) . ?
P009 C00N 1.823(6) . ?
P009 C01H 1.866(5) . ?
P009 C01P 1.821(5) . ?
P00A C00Z 1.823(5) . ?
P00A C01B 1.817(5) . ?
P00A C01H 1.837(5) . ?
P00C C00P 1.817(5) . ?
P00C C014 1.831(5) . ?
P00C C01W 1.824(5) . ?
P00D O00F 1.610(4) . ?
P00D O00G 1.480(4) . ?
P00D O00H 1.620(4) . ?
P00D O00I 1.477(4) . ?
P00E O00Q 1.632(7) . ?
P00E O02D 1.623(8) . ?
P00E O047 1.519(11) . ?
P00E O048 1.508(9) . ?
O00F C03B 1.398(7) . ?
O00H C03C 1.387(6) . ?
C00K C01A 1.408(9) . ?
C00K C01G 1.381(8) . ?
C00M N00T 1.141(7) . ?
C00N C00W 1.391(7) . ?
C00N C01F 1.388(8) . ?
N00O C00S 1.137(7) . ?
N00O C023 1.469(6) . ?
C00P C015 1.405(7) . ?
C00P C01N 1.398(7) . ?
O00Q C03L 1.394(8) . ?
C00R C01K 1.391(8) . ?
C00R C01V 1.406(8) . ?
N00T C00Y 1.460(7) . ?
C00U C018 1.395(7) . ?
C00U C01D 1.392(7) . ?
C00V H00V 0.9500 . ?
C00V C016 1.396(8) . ?
C00V C01B 1.395(7) . ?
C00W H00W 0.9500 . ?
C00W C035 1.381(8) . ?
C00Y C03Z 1.470(9) . ?
C00Y C04C 1.475(12) . ?
C00Y C04D 1.506(11) . ?
C00Z C024 1.371(9) . ?
C00Z C03E 1.382(8) . ?
C010 H010 0.9500 . ?
C010 C015 1.386(8) . ?
C010 C021 1.380(9) . ?
C011 C01O 1.400(7) . ?
C011 C01Y 1.403(7) . ?
C012 H012 0.9500 . ?
C012 C01U 1.397(8) . ?
C012 C027 1.382(8) . ?
C013 H013 0.9500 . ?
C013 C01D 1.389(7) . ?
C013 C037 1.388(8) . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01I 1.392(9) . ?
C017 H017 0.9500 . ?
C017 C01C 1.385(8) . ?
C017 C02F 1.387(7) . ?
C018 H018 0.9500 . ?
C018 C02B 1.405(8) . ?
C019 H019 0.9500 . ?
C019 C01J 1.391(8) . ?
C019 C01R 1.393(8) . ?
C01A H01C 0.9500 . ?
C01A C028 1.402(8) . ?
C01B C02H 1.411(8) . ?
C01C H01D 0.9500 . ?
C01C C02M 1.388(8) . ?
C01D H01E 0.9500 . ?
C01E H01F 0.9500 . ?
C01E C01I 1.386(9) . ?
C01E C02H 1.388(8) . ?
C01F H01G 0.9500 . ?
C01F C01X 1.403(8) . ?
C01G H01H 0.9500 . ?
C01G C02Q 1.390(8) . ?
C01H H01I 0.9900 . ?
C01H H01J 0.9900 . ?
C01I H01K 0.9500 . ?
C01J H01L 0.9500 . ?
C01J C02P 1.385(8) . ?
C01K H01M 0.9500 . ?
C01K C02K 1.397(8) . ?
C01L H01N 0.9500 . ?
C01L C028 1.379(11) . ?
C01L C02Q 1.370(11) . ?
C01M H01O 0.9500 . ?
C01M C02S 1.386(7) . ?
C01M C02V 1.393(8) . ?
C01N H01P 0.9500 . ?
C01N C02I 1.393(8) . ?
C01O H01Q 0.9500 . ?
C01O C027 1.387(7) . ?
C01P C01Z 1.408(7) . ?
C01P C02C 1.396(8) . ?
C01Q H01R 0.9900 . ?
C01Q H01S 0.9900 . ?
C01R C030 1.410(7) . ?
C01S C02G 1.489(8) . ?
C01S C02R 1.439(8) . ?
C01S C03C 1.387(7) . ?
C01T H01T 0.9500 . ?
C01T C01X 1.385(8) . ?
C01T C035 1.375(9) . ?
C01U H01U 0.9500 . ?
C01U C01Y 1.386(7) . ?
C01V H01V 0.9500 . ?
C01V C02U 1.385(9) . ?
C01W C022 1.389(7) . ?
C01W C02F 1.404(7) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C026 1.391(8) . ?
C020 H020 0.9500 . ?
C020 C03L 1.404(9) . ?
C020 C043 1.367(10) . ?
C021 H021 0.9500 . ?
C021 C02I 1.391(8) . ?
C022 H022 0.9500 . ?
C022 C02M 1.399(7) . ?
C023 C025 1.517(8) . ?
C023 C02L 1.528(8) . ?
C023 C03T 1.518(9) . ?
C024 H024 0.9500 . ?
C024 C03X 1.384(9) . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C026 H026 0.9500 . ?
C026 C03O 1.359(9) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C029 C02A 1.449(9) . ?
C029 C03L 1.370(8) . ?
C029 C03W 1.492(8) . ?
C02A C03D 1.426(8) . ?
C02A C03H 1.416(8) . ?
C02B H02D 0.9500 . ?
C02B C037 1.378(8) . ?
C02C H02E 0.9500 . ?
C02C C03K 1.381(8) . ?
O02D C049 1.382(8) . ?
C02E H02F 0.9500 . ?
C02E C03X 1.356(10) . ?
C02E C04A 1.364(10) . ?
C02F H02G 0.9500 . ?
C02G C02T 1.445(8) . ?
C02G C03B 1.365(8) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02J H02R 0.9500 . ?
C02J C02X 1.379(8) . ?
C02J C03C 1.397(8) . ?
C02K H02K 0.9500 . ?
C02K C031 1.385(12) . ?
C02L H02J 0.9800 . ?
C02L H02L 0.9800 . ?
C02L H02M 0.9800 . ?
C02M H02N 0.9500 . ?
C02N H02T 0.9500 . ?
C02N C039 1.362(8) . ?
C02N C03J 1.431(8) . ?
C02O H02O 0.9500 . ?
C02O C02V 1.400(7) . ?
C02O C02W 1.392(7) . ?
C02P H02P 0.9500 . ?
C02P C040 1.378(10) . ?
C02Q H02Q 0.9500 . ?
C02R C02Y 1.424(7) . ?
C02R C03J 1.417(8) . ?
C02S H02S 0.9500 . ?
C02S C03R 1.384(8) . ?
C02T C036 1.408(9) . ?
C02T C03G 1.420(9) . ?
C02U H02U 0.9500 . ?
C02U C031 1.363(12) . ?
C02W H02W 0.9500 . ?
C02W C03R 1.381(8) . ?
C02X H02X 0.9500 . ?
C02X C03J 1.423(7) . ?
C02Y H02Y 0.9500 . ?
C02Y C032 1.372(8) . ?
C02Z C03F 1.417(8) . ?
C02Z C041 1.422(8) . ?
C02Z C045 1.422(9) . ?
C030 H030 0.9500 . ?
C030 C040 1.378(8) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C032 C039 1.407(9) . ?
C034 H034 0.9500 . ?
C034 C038 1.399(9) . ?
C034 C03F 1.369(9) . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C036 C03S 1.372(8) . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C038 C03U 1.365(8) . ?
C039 H039 0.9500 . ?
C03B C03M 1.391(9) . ?
C03D C03I 1.418(10) . ?
C03D C043 1.421(9) . ?
C03E H03E 0.9500 . ?
C03E C04A 1.398(9) . ?
C03F H03H 0.9500 . ?
C03G C042 1.417(11) . ?
C03G C046 1.426(9) . ?
C03H H03I 0.9500 . ?
C03H C03Q 1.356(10) . ?
C03I H03J 0.9500 . ?
C03I C03P 1.371(10) . ?
C03K H03K 0.9500 . ?
C03K C03O 1.400(9) . ?
C03M H03M 0.9500 . ?
C03M C042 1.357(10) . ?
C03O H03O 0.9500 . ?
C03P H03P 0.9500 . ?
C03P C03Q 1.406(10) . ?
C03Q H03Q 0.9500 . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03S C03V 1.403(10) . ?
C03T H03A 0.9800 . ?
C03T H03B 0.9800 . ?
C03T H03C 0.9800 . ?
C03U H03U 0.9500 . ?
C03U C041 1.423(8) . ?
C03V H03V 0.9500 . ?
C03V C046 1.348(12) . ?
C03W C041 1.428(8) . ?
C03W C049 1.363(9) . ?
C03X H03X 0.9500 . ?
C03Z H03D 0.9800 . ?
C03Z H03F 0.9800 . ?
C03Z H03G 0.9800 . ?
C040 H040 0.9500 . ?
C042 H042 0.9500 . ?
C043 H043 0.9500 . ?
C045 H045 0.9500 . ?
C045 C04E 1.364(10) . ?
C046 H046 0.9500 . ?
C049 C04E 1.425(9) . ?
C04A H04A 0.9500 . ?
C04C H04B 0.9800 . ?
C04C H04C 0.9800 . ?
C04C H04D 0.9800 . ?
C04D H04E 0.9800 . ?
C04D H04F 0.9800 . ?
C04D H04G 0.9800 . ?
C04E H04H 0.9500 . ?
O2 H2 0.8400 . ?
O2 C5 1.400(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O5 H5 0.8400 . ?
O5 C9 1.397(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O3 H3 0.8400 . ?
O3 C3 1.414(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 H4 0.8400 . ?
O4 C6 1.396(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7 H7 0.8400 . ?
O7 C2 1.332(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O1 H1 0.8400 . ?
O1 C1 1.354(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O6 H6D 0.8699 . ?
O6 H6E 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
Pd03 Pd01 Pd02 82.094(11) . . ?
S007 Pd01 Pd02 50.31(3) . . ?
S007 Pd01 Pd03 75.11(3) . . ?
S00B Pd01 Pd02 51.01(3) . . ?
S00B Pd01 Pd03 51.28(3) . . ?
S00B Pd01 S007 85.50(4) . . ?
P00C Pd01 Pd02 121.83(3) . . ?
P00C Pd01 Pd03 97.24(3) . . ?
P00C Pd01 S007 169.18(4) . . ?
P00C Pd01 S00B 83.72(4) . . ?
C00S Pd01 Pd02 126.72(14) . . ?
C00S Pd01 Pd03 126.78(16) . . ?
C00S Pd01 S007 90.81(14) . . ?
C00S Pd01 S00B 176.20(15) . . ?
C00S Pd01 P00C 99.95(14) . . ?
Pd01 Pd02 Pd04 80.673(12) . . ?
S007 Pd02 Pd01 51.41(3) . . ?
S007 Pd02 Pd04 51.03(3) . . ?
S007 Pd02 S00B 85.93(4) . . ?
P00A Pd02 Pd01 124.86(3) . . ?
P00A Pd02 Pd04 99.14(3) . . ?
P00A Pd02 S007 85.77(4) . . ?
P00A Pd02 S00B 171.19(5) . . ?
S00B Pd02 Pd01 50.47(3) . . ?
S00B Pd02 Pd04 73.24(3) . . ?
C00M Pd02 Pd01 125.66(15) . . ?
C00M Pd02 Pd04 125.51(15) . . ?
C00M Pd02 S007 174.50(15) . . ?
C00M Pd02 P00A 99.33(15) . . ?
C00M Pd02 S00B 88.87(15) . . ?
Pd04 Pd03 Pd01 87.934(12) . . ?
P005 Pd03 Pd01 133.26(3) . . ?
P005 Pd03 Pd04 83.65(3) . . ?
P005 Pd03 P006 105.17(4) . . ?
P005 Pd03 S00B 164.29(4) . . ?
P006 Pd03 Pd01 85.60(3) . . ?
P006 Pd03 Pd04 171.16(3) . . ?
P006 Pd03 S00B 89.93(4) . . ?
S00B Pd03 Pd01 50.80(3) . . ?
S00B Pd03 Pd04 81.31(3) . . ?
Pd03 Pd04 Pd02 88.269(13) . . ?
S007 Pd04 Pd02 50.17(3) . . ?
S007 Pd04 Pd03 82.74(3) . . ?
P008 Pd04 Pd02 135.77(4) . . ?
P008 Pd04 Pd03 83.45(3) . . ?
P008 Pd04 S007 164.73(4) . . ?
P008 Pd04 P009 103.07(4) . . ?
P009 Pd04 Pd02 83.70(3) . . ?
P009 Pd04 Pd03 171.90(3) . . ?
P009 Pd04 S007 91.27(4) . . ?
C00K P005 Pd03 117.25(19) . . ?
C00K P005 C01Q 103.3(2) . . ?
C011 P005 Pd03 119.51(17) . . ?
C011 P005 C00K 101.9(2) . . ?
C011 P005 C01Q 105.1(2) . . ?
C01Q P005 Pd03 108.09(18) . . ?
C00R P006 Pd03 113.43(19) . . ?
C00R P006 C00U 108.7(2) . . ?
C00R P006 C014 101.3(2) . . ?
C00U P006 Pd03 115.61(16) . . ?
C00U P006 C014 101.5(2) . . ?
C014 P006 Pd03 114.76(16) . . ?
Pd02 S007 Pd01 78.28(4) . . ?
Pd02 S007 Pd04 78.80(3) . . ?
Pd04 S007 Pd01 108.93(4) . . ?
C01Q P008 Pd04 110.82(16) . . ?
C01R P008 Pd04 118.72(17) . . ?
C01R P008 C01Q 102.7(2) . . ?
C01R P008 C02V 102.5(2) . . ?
C02V P008 Pd04 115.79(17) . . ?
C02V P008 C01Q 104.6(2) . . ?
C00N P009 Pd04 114.70(17) . . ?
C00N P009 C01H 97.7(2) . . ?
C01H P009 Pd04 117.67(15) . . ?
C01P P009 Pd04 113.56(17) . . ?
C01P P009 C00N 109.8(2) . . ?
C01P P009 C01H 101.6(2) . . ?
C00Z P00A Pd02 116.19(17) . . ?
C00Z P00A C01H 107.4(2) . . ?
C01B P00A Pd02 116.19(17) . . ?
C01B P00A C00Z 104.2(2) . . ?
C01B P00A C01H 101.4(2) . . ?
C01H P00A Pd02 110.07(16) . . ?
Pd01 S00B Pd02 78.51(3) . . ?
Pd01 S00B Pd03 77.92(4) . . ?
Pd03 S00B Pd02 111.28(5) . . ?
C00P P00C Pd01 115.55(17) . . ?
C00P P00C C014 102.7(2) . . ?
C00P P00C C01W 104.4(2) . . ?
C014 P00C Pd01 111.18(16) . . ?
C01W P00C Pd01 113.90(17) . . ?
C01W P00C C014 108.1(2) . . ?
O00F P00D O00H 102.0(2) . . ?
O00G P00D O00F 105.7(2) . . ?
O00G P00D O00H 111.2(2) . . ?
O00I P00D O00F 112.0(2) . . ?
O00I P00D O00G 119.4(2) . . ?
O00I P00D O00H 105.2(2) . . ?
O02D P00E O00Q 100.8(3) . . ?
O047 P00E O00Q 103.6(6) . . ?
O047 P00E O02D 112.5(4) . . ?
O048 P00E O00Q 110.8(4) . . ?
O048 P00E O02D 102.5(6) . . ?
O048 P00E O047 124.5(6) . . ?
C03B O00F P00D 116.1(3) . . ?
C03C O00H P00D 123.3(3) . . ?
C01A C00K P005 119.8(4) . . ?
C01G C00K P005 119.9(5) . . ?
C01G C00K C01A 120.3(5) . . ?
N00T C00M Pd02 172.5(5) . . ?
C00W C00N P009 122.3(4) . . ?
C01F C00N P009 118.1(4) . . ?
C01F C00N C00W 119.4(5) . . ?
C00S N00O C023 176.2(5) . . ?
C015 C00P P00C 121.4(4) . . ?
C01N C00P P00C 118.8(4) . . ?
C01N C00P C015 119.8(5) . . ?
C03L O00Q P00E 116.1(6) . . ?
C01K C00R P006 117.4(4) . . ?
C01K C00R C01V 119.5(5) . . ?
C01V C00R P006 123.0(5) . . ?
N00O C00S Pd01 175.7(5) . . ?
C00M N00T C00Y 173.1(6) . . ?
C018 C00U P006 123.0(4) . . ?
C01D C00U P006 117.0(4) . . ?
C01D C00U C018 119.5(5) . . ?
C016 C00V H00V 120.2 . . ?
C01B C00V H00V 120.2 . . ?
C01B C00V C016 119.6(5) . . ?
C00N C00W H00W 119.6 . . ?
C035 C00W C00N 120.8(5) . . ?
C035 C00W H00W 119.6 . . ?
N00T C00Y C03Z 108.6(6) . . ?
N00T C00Y C04C 109.6(6) . . ?
N00T C00Y C04D 106.3(6) . . ?
C03Z C00Y C04C 116.7(8) . . ?
C03Z C00Y C04D 111.9(8) . . ?
C04C C00Y C04D 103.3(9) . . ?
C024 C00Z P00A 118.9(4) . . ?
C024 C00Z C03E 119.2(6) . . ?
C03E C00Z P00A 121.8(5) . . ?
C015 C010 H010 119.6 . . ?
C021 C010 H010 119.6 . . ?
C021 C010 C015 120.8(5) . . ?
C01O C011 P005 119.3(4) . . ?
C01O C011 C01Y 118.8(5) . . ?
C01Y C011 P005 121.7(4) . . ?
C01U C012 H012 120.0 . . ?
C027 C012 H012 120.0 . . ?
C027 C012 C01U 119.9(5) . . ?
C01D C013 H013 120.0 . . ?
C037 C013 H013 120.0 . . ?
C037 C013 C01D 120.0(5) . . ?
P006 C014 H01A 108.1 . . ?
P006 C014 H01B 108.1 . . ?
P00C C014 P006 116.6(3) . . ?
P00C C014 H01A 108.1 . . ?
P00C C014 H01B 108.1 . . ?
H01A C014 H01B 107.3 . . ?
C00P C015 H015 120.2 . . ?
C010 C015 C00P 119.6(5) . . ?
C010 C015 H015 120.2 . . ?
C00V C016 H016 119.8 . . ?
C01I C016 C00V 120.5(5) . . ?
C01I C016 H016 119.8 . . ?
C01C C017 H017 120.0 . . ?
C01C C017 C02F 120.1(5) . . ?
C02F C017 H017 120.0 . . ?
C00U C018 H018 120.5 . . ?
C00U C018 C02B 119.1(5) . . ?
C02B C018 H018 120.5 . . ?
C01J C019 H019 119.9 . . ?
C01J C019 C01R 120.1(5) . . ?
C01R C019 H019 119.9 . . ?
C00K C01A H01C 120.9 . . ?
C028 C01A C00K 118.2(6) . . ?
C028 C01A H01C 120.9 . . ?
C00V C01B P00A 122.0(4) . . ?
C00V C01B C02H 119.4(5) . . ?
C02H C01B P00A 118.5(4) . . ?
C017 C01C H01D 120.1 . . ?
C017 C01C C02M 119.8(5) . . ?
C02M C01C H01D 120.1 . . ?
C00U C01D H01E 119.6 . . ?
C013 C01D C00U 120.7(5) . . ?
C013 C01D H01E 119.6 . . ?
C01I C01E H01F 120.0 . . ?
C01I C01E C02H 119.9(5) . . ?
C02H C01E H01F 120.0 . . ?
C00N C01F H01G 120.2 . . ?
C00N C01F C01X 119.5(5) . . ?
C01X C01F H01G 120.2 . . ?
C00K C01G H01H 119.9 . . ?
C00K C01G C02Q 120.3(6) . . ?
C02Q C01G H01H 119.9 . . ?
P009 C01H H01I 107.7 . . ?
P009 C01H H01J 107.7 . . ?
P00A C01H P009 118.6(3) . . ?
P00A C01H H01I 107.7 . . ?
P00A C01H H01J 107.7 . . ?
H01I C01H H01J 107.1 . . ?
C016 C01I H01K 119.9 . . ?
C01E C01I C016 120.2(5) . . ?
C01E C01I H01K 119.9 . . ?
C019 C01J H01L 119.9 . . ?
C02P C01J C019 120.3(6) . . ?
C02P C01J H01L 119.9 . . ?
C00R C01K H01M 119.9 . . ?
C00R C01K C02K 120.3(6) . . ?
C02K C01K H01M 119.9 . . ?
C028 C01L H01N 119.7 . . ?
C02Q C01L H01N 119.7 . . ?
C02Q C01L C028 120.6(6) . . ?
C02S C01M H01O 119.8 . . ?
C02S C01M C02V 120.5(5) . . ?
C02V C01M H01O 119.8 . . ?
C00P C01N H01P 120.2 . . ?
C02I C01N C00P 119.5(5) . . ?
C02I C01N H01P 120.2 . . ?
C011 C01O H01Q 119.6 . . ?
C027 C01O C011 120.8(5) . . ?
C027 C01O H01Q 119.6 . . ?
C01Z C01P P009 125.3(4) . . ?
C02C C01P P009 115.8(4) . . ?
C02C C01P C01Z 118.8(5) . . ?
P005 C01Q P008 105.8(3) . . ?
P005 C01Q H01R 110.6 . . ?
P005 C01Q H01S 110.6 . . ?
P008 C01Q H01R 110.6 . . ?
P008 C01Q H01S 110.6 . . ?
H01R C01Q H01S 108.7 . . ?
C019 C01R P008 120.9(4) . . ?
C019 C01R C030 119.1(5) . . ?
C030 C01R P008 120.0(4) . . ?
C02R C01S C02G 122.9(4) . . ?
C03C C01S C02G 119.9(5) . . ?
C03C C01S C02R 117.1(5) . . ?
C01X C01T H01T 119.9 . . ?
C035 C01T H01T 119.9 . . ?
C035 C01T C01X 120.2(5) . . ?
C012 C01U H01U 119.9 . . ?
C01Y C01U C012 120.3(5) . . ?
C01Y C01U H01U 119.9 . . ?
C00R C01V H01V 120.7 . . ?
C02U C01V C00R 118.6(6) . . ?
C02U C01V H01V 120.7 . . ?
C022 C01W P00C 123.7(4) . . ?
C022 C01W C02F 120.1(5) . . ?
C02F C01W P00C 116.0(4) . . ?
C01F C01X H01X 120.0 . . ?
C01T C01X C01F 120.1(5) . . ?
C01T C01X H01X 120.0 . . ?
C011 C01Y H01Y 119.9 . . ?
C01U C01Y C011 120.2(5) . . ?
C01U C01Y H01Y 119.9 . . ?
C01P C01Z H01Z 120.3 . . ?
C026 C01Z C01P 119.5(5) . . ?
C026 C01Z H01Z 120.3 . . ?
C03L C020 H020 120.5 . . ?
C043 C020 H020 120.5 . . ?
C043 C020 C03L 118.9(6) . . ?
C010 C021 H021 120.1 . . ?
C010 C021 C02I 119.8(5) . . ?
C02I C021 H021 120.1 . . ?
C01W C022 H022 120.5 . . ?
C01W C022 C02M 119.0(5) . . ?
C02M C022 H022 120.5 . . ?
N00O C023 C025 108.8(5) . . ?
N00O C023 C02L 106.4(4) . . ?
N00O C023 C03T 106.8(5) . . ?
C025 C023 C02L 111.5(5) . . ?
C025 C023 C03T 111.4(5) . . ?
C03T C023 C02L 111.7(6) . . ?
C00Z C024 H024 119.7 . . ?
C00Z C024 C03X 120.5(6) . . ?
C03X C024 H024 119.7 . . ?
C023 C025 H02A 109.5 . . ?
C023 C025 H02B 109.5 . . ?
C023 C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C01Z C026 H026 119.4 . . ?
C03O C026 C01Z 121.2(5) . . ?
C03O C026 H026 119.4 . . ?
C012 C027 C01O 120.1(5) . . ?
C012 C027 H027 119.9 . . ?
C01O C027 H027 119.9 . . ?
C01A C028 H028 119.7 . . ?
C01L C028 C01A 120.6(7) . . ?
C01L C028 H028 119.7 . . ?
C02A C029 C03W 122.3(5) . . ?
C03L C029 C02A 117.8(5) . . ?
C03L C029 C03W 119.7(6) . . ?
C03D C02A C029 119.2(5) . . ?
C03H C02A C029 123.2(5) . . ?
C03H C02A C03D 117.5(6) . . ?
C018 C02B H02D 119.5 . . ?
C037 C02B C018 121.0(5) . . ?
C037 C02B H02D 119.5 . . ?
C01P C02C H02E 119.6 . . ?
C03K C02C C01P 120.8(5) . . ?
C03K C02C H02E 119.6 . . ?
C049 O02D P00E 119.3(6) . . ?
C03X C02E H02F 120.4 . . ?
C03X C02E C04A 119.2(6) . . ?
C04A C02E H02F 120.4 . . ?
C017 C02F C01W 120.1(5) . . ?
C017 C02F H02G 120.0 . . ?
C01W C02F H02G 120.0 . . ?
C02T C02G C01S 122.0(5) . . ?
C03B C02G C01S 120.3(5) . . ?
C03B C02G C02T 117.5(5) . . ?
C01B C02H H02H 119.8 . . ?
C01E C02H C01B 120.4(6) . . ?
C01E C02H H02H 119.8 . . ?
C01N C02I H02I 119.8 . . ?
C021 C02I C01N 120.5(5) . . ?
C021 C02I H02I 119.8 . . ?
C02X C02J H02R 120.0 . . ?
C02X C02J C03C 120.0(5) . . ?
C03C C02J H02R 120.0 . . ?
C01K C02K H02K 120.2 . . ?
C031 C02K C01K 119.5(7) . . ?
C031 C02K H02K 120.2 . . ?
C023 C02L H02J 109.5 . . ?
C023 C02L H02L 109.5 . . ?
C023 C02L H02M 109.5 . . ?
H02J C02L H02L 109.5 . . ?
H02J C02L H02M 109.5 . . ?
H02L C02L H02M 109.5 . . ?
C01C C02M C022 120.9(5) . . ?
C01C C02M H02N 119.5 . . ?
C022 C02M H02N 119.5 . . ?
C039 C02N H02T 119.9 . . ?
C039 C02N C03J 120.2(6) . . ?
C03J C02N H02T 119.9 . . ?
C02V C02O H02O 120.0 . . ?
C02W C02O H02O 120.0 . . ?
C02W C02O C02V 120.0(5) . . ?
C01J C02P H02P 120.1 . . ?
C040 C02P C01J 119.8(5) . . ?
C040 C02P H02P 120.1 . . ?
C01G C02Q H02Q 120.0 . . ?
C01L C02Q C01G 120.0(6) . . ?
C01L C02Q H02Q 120.0 . . ?
C02Y C02R C01S 121.9(5) . . ?
C03J C02R C01S 120.1(5) . . ?
C03J C02R C02Y 118.0(5) . . ?
C01M C02S H02S 119.8 . . ?
C03R C02S C01M 120.3(5) . . ?
C03R C02S H02S 119.8 . . ?
C036 C02T C02G 122.8(5) . . ?
C036 C02T C03G 118.3(5) . . ?
C03G C02T C02G 118.8(6) . . ?
C01V C02U H02U 119.0 . . ?
C031 C02U C01V 122.0(6) . . ?
C031 C02U H02U 119.0 . . ?
C01M C02V P008 119.9(4) . . ?
C01M C02V C02O 119.0(5) . . ?
C02O C02V P008 120.5(4) . . ?
C02O C02W H02W 119.8 . . ?
C03R C02W C02O 120.4(5) . . ?
C03R C02W H02W 119.8 . . ?
C02J C02X H02X 120.1 . . ?
C02J C02X C03J 119.8(5) . . ?
C03J C02X H02X 120.1 . . ?
C02R C02Y H02Y 119.6 . . ?
C032 C02Y C02R 120.8(5) . . ?
C032 C02Y H02Y 119.6 . . ?
C03F C02Z C041 120.1(6) . . ?
C03F C02Z C045 120.4(5) . . ?
C041 C02Z C045 119.5(5) . . ?
C01R C030 H030 120.1 . . ?
C040 C030 C01R 119.7(6) . . ?
C040 C030 H030 120.1 . . ?
C02K C031 H031 120.0 . . ?
C02U C031 C02K 120.0(6) . . ?
C02U C031 H031 120.0 . . ?
C02Y C032 H032 119.6 . . ?
C02Y C032 C039 120.8(5) . . ?
C039 C032 H032 119.6 . . ?
C038 C034 H034 120.4 . . ?
C03F C034 H034 120.4 . . ?
C03F C034 C038 119.3(6) . . ?
C00W C035 H035 120.0 . . ?
C01T C035 C00W 120.0(5) . . ?
C01T C035 H035 120.0 . . ?
C02T C036 H036 119.4 . . ?
C03S C036 C02T 121.1(6) . . ?
C03S C036 H036 119.4 . . ?
C013 C037 H037 120.2 . . ?
C02B C037 C013 119.6(5) . . ?
C02B C037 H037 120.2 . . ?
C034 C038 H038 119.1 . . ?
C03U C038 C034 121.8(6) . . ?
C03U C038 H038 119.1 . . ?
C02N C039 C032 120.3(5) . . ?
C02N C039 H039 119.8 . . ?
C032 C039 H039 119.8 . . ?
C02G C03B O00F 118.9(5) . . ?
C02G C03B C03M 124.1(6) . . ?
C03M C03B O00F 117.0(5) . . ?
O00H C03C C02J 116.7(5) . . ?
C01S C03C O00H 120.4(5) . . ?
C01S C03C C02J 122.8(5) . . ?
C03I C03D C02A 119.7(6) . . ?
C03I C03D C043 121.4(6) . . ?
C043 C03D C02A 118.9(6) . . ?
C00Z C03E H03E 120.4 . . ?
C00Z C03E C04A 119.2(6) . . ?
C04A C03E H03E 120.4 . . ?
C02Z C03F H03H 119.7 . . ?
C034 C03F C02Z 120.7(5) . . ?
C034 C03F H03H 119.7 . . ?
C02T C03G C046 119.3(7) . . ?
C042 C03G C02T 119.3(6) . . ?
C042 C03G C046 121.3(6) . . ?
C02A C03H H03I 119.1 . . ?
C03Q C03H C02A 121.8(6) . . ?
C03Q C03H H03I 119.1 . . ?
C03D C03I H03J 119.9 . . ?
C03P C03I C03D 120.2(6) . . ?
C03P C03I H03J 119.9 . . ?
C02R C03J C02N 119.8(5) . . ?
C02R C03J C02X 119.6(5) . . ?
C02X C03J C02N 120.6(5) . . ?
C02C C03K H03K 120.2 . . ?
C02C C03K C03O 119.6(6) . . ?
C03O C03K H03K 120.2 . . ?
O00Q C03L C020 117.2(6) . . ?
C029 C03L O00Q 119.2(5) . . ?
C029 C03L C020 123.5(6) . . ?
C03B C03M H03M 120.6 . . ?
C042 C03M C03B 118.8(7) . . ?
C042 C03M H03M 120.6 . . ?
C026 C03O C03K 120.1(5) . . ?
C026 C03O H03O 120.0 . . ?
C03K C03O H03O 120.0 . . ?
C03I C03P H03P 119.9 . . ?
C03I C03P C03Q 120.2(6) . . ?
C03Q C03P H03P 119.9 . . ?
C03H C03Q C03P 120.4(6) . . ?
C03H C03Q H03Q 119.8 . . ?
C03P C03Q H03Q 119.8 . . ?
C02S C03R H03R 120.1 . . ?
C02W C03R C02S 119.8(5) . . ?
C02W C03R H03R 120.1 . . ?
C036 C03S H03S 120.0 . . ?
C036 C03S C03V 120.0(7) . . ?
C03V C03S H03S 120.0 . . ?
C023 C03T H03A 109.5 . . ?
C023 C03T H03B 109.5 . . ?
C023 C03T H03C 109.5 . . ?
H03A C03T H03B 109.5 . . ?
H03A C03T H03C 109.5 . . ?
H03B C03T H03C 109.5 . . ?
C038 C03U H03U 119.7 . . ?
C038 C03U C041 120.7(5) . . ?
C041 C03U H03U 119.7 . . ?
C03S C03V H03V 119.5 . . ?
C046 C03V C03S 121.1(6) . . ?
C046 C03V H03V 119.5 . . ?
C041 C03W C029 122.4(5) . . ?
C049 C03W C029 119.3(5) . . ?
C049 C03W C041 118.2(6) . . ?
C024 C03X H03X 119.6 . . ?
C02E C03X C024 120.8(7) . . ?
C02E C03X H03X 119.6 . . ?
C00Y C03Z H03D 109.5 . . ?
C00Y C03Z H03F 109.5 . . ?
C00Y C03Z H03G 109.5 . . ?
H03D C03Z H03F 109.5 . . ?
H03D C03Z H03G 109.5 . . ?
H03F C03Z H03G 109.5 . . ?
C02P C040 C030 121.0(6) . . ?
C02P C040 H040 119.5 . . ?
C030 C040 H040 119.5 . . ?
C02Z C041 C03U 117.4(5) . . ?
C02Z C041 C03W 119.6(5) . . ?
C03U C041 C03W 122.9(5) . . ?
C03G C042 H042 119.4 . . ?
C03M C042 C03G 121.2(6) . . ?
C03M C042 H042 119.4 . . ?
C020 C043 C03D 121.4(6) . . ?
C020 C043 H043 119.3 . . ?
C03D C043 H043 119.3 . . ?
C02Z C045 H045 119.8 . . ?
C04E C045 C02Z 120.3(6) . . ?
C04E C045 H045 119.8 . . ?
C03G C046 H046 119.9 . . ?
C03V C046 C03G 120.2(7) . . ?
C03V C046 H046 119.9 . . ?
O02D C049 C04E 116.8(6) . . ?
C03W C049 O02D 120.4(6) . . ?
C03W C049 C04E 122.8(6) . . ?
C02E C04A C03E 121.0(6) . . ?
C02E C04A H04A 119.5 . . ?
C03E C04A H04A 119.5 . . ?
C00Y C04C H04B 109.5 . . ?
C00Y C04C H04C 109.5 . . ?
C00Y C04C H04D 109.5 . . ?
H04B C04C H04C 109.5 . . ?
H04B C04C H04D 109.5 . . ?
H04C C04C H04D 109.5 . . ?
C00Y C04D H04E 109.5 . . ?
C00Y C04D H04F 109.5 . . ?
C00Y C04D H04G 109.5 . . ?
H04E C04D H04F 109.5 . . ?
H04E C04D H04G 109.5 . . ?
H04F C04D H04G 109.5 . . ?
C045 C04E C049 119.2(6) . . ?
C045 C04E H04H 120.4 . . ?
C049 C04E H04H 120.4 . . ?
C5 O2 H2 109.5 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 O5 H5 109.5 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 O3 H3 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 O4 H4 109.5 . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
O4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 O7 H7 109.5 . . ?
O7 C2 H2A 109.5 . . ?
O7 C2 H2B 109.5 . . ?
O7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 O1 H1 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H6D O6 H6E 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
Pd01 P00C C00P C015 -1.0(5) . . . . ?
Pd01 P00C C00P C01N 177.2(3) . . . . ?
Pd01 P00C C014 P006 25.3(3) . . . . ?
Pd01 P00C C01W C022 -113.8(5) . . . . ?
Pd01 P00C C01W C02F 62.2(4) . . . . ?
Pd02 P00A C00Z C024 93.0(5) . . . . ?
Pd02 P00A C00Z C03E -83.3(5) . . . . ?
Pd02 P00A C01B C00V -7.1(5) . . . . ?
Pd02 P00A C01B C02H 169.0(4) . . . . ?
Pd02 P00A C01H P009 14.1(3) . . . . ?
Pd03 P005 C00K C01A -161.3(4) . . . . ?
Pd03 P005 C00K C01G 20.7(5) . . . . ?
Pd03 P005 C011 C01O -93.4(4) . . . . ?
Pd03 P005 C011 C01Y 80.8(4) . . . . ?
Pd03 P005 C01Q P008 30.7(3) . . . . ?
Pd03 P006 C00R C01K 10.6(5) . . . . ?
Pd03 P006 C00R C01V -167.2(4) . . . . ?
Pd03 P006 C00U C018 -153.6(4) . . . . ?
Pd03 P006 C00U C01D 34.0(4) . . . . ?
Pd03 P006 C014 P00C -45.2(3) . . . . ?
Pd04 P008 C01Q P005 19.9(3) . . . . ?
Pd04 P008 C01R C019 11.3(5) . . . . ?
Pd04 P008 C01R C030 -170.7(4) . . . . ?
Pd04 P008 C02V C01M 70.3(5) . . . . ?
Pd04 P008 C02V C02O -100.5(4) . . . . ?
Pd04 P009 C00N C00W -178.1(4) . . . . ?
Pd04 P009 C00N C01F -2.8(5) . . . . ?
Pd04 P009 C01H P00A -36.8(4) . . . . ?
Pd04 P009 C01P C01Z -147.3(4) . . . . ?
Pd04 P009 C01P C02C 37.3(5) . . . . ?
P005 C00K C01A C028 -178.1(4) . . . . ?
P005 C00K C01G C02Q 177.6(4) . . . . ?
P005 C011 C01O C027 174.6(4) . . . . ?
P005 C011 C01Y C01U -174.4(4) . . . . ?
P006 C00R C01K C02K 179.6(5) . . . . ?
P006 C00R C01V C02U 179.5(5) . . . . ?
P006 C00U C018 C02B -170.6(4) . . . . ?
P006 C00U C01D C013 170.1(4) . . . . ?
P008 C01R C030 C040 -179.5(5) . . . . ?
P009 C00N C00W C035 177.1(4) . . . . ?
P009 C00N C01F C01X -177.2(4) . . . . ?
P009 C01P C01Z C026 -173.5(4) . . . . ?
P009 C01P C02C C03K 173.3(5) . . . . ?
P00A C00Z C024 C03X -176.5(6) . . . . ?
P00A C00Z C03E C04A 174.4(6) . . . . ?
P00A C01B C02H C01E -174.0(5) . . . . ?
P00C C00P C015 C010 178.1(4) . . . . ?
P00C C00P C01N C02I -178.3(4) . . . . ?
P00C C01W C022 C02M 173.7(4) . . . . ?
P00C C01W C02F C017 -175.1(4) . . . . ?
P00D O00F C03B C02G 78.8(6) . . . . ?
P00D O00F C03B C03M -101.9(5) . . . . ?
P00D O00H C03C C01S 65.4(6) . . . . ?
P00D O00H C03C C02J -118.8(5) . . . . ?
P00E O00Q C03L C020 -104.8(6) . . . . ?
P00E O00Q C03L C029 79.2(7) . . . . ?
P00E O02D C049 C03W 74.9(10) . . . . ?
P00E O02D C049 C04E -108.1(7) . . . . ?
O00F P00D O00H C03C -36.2(4) . . . . ?
O00F C03B C03M C042 179.0(5) . . . . ?
O00G P00D O00F C03B -170.2(4) . . . . ?
O00G P00D O00H C03C 76.1(4) . . . . ?
O00H P00D O00F C03B -53.8(4) . . . . ?
O00I P00D O00F C03B 58.2(4) . . . . ?
O00I P00D O00H C03C -153.2(4) . . . . ?
C00K P005 C011 C01O 37.7(5) . . . . ?
C00K P005 C011 C01Y -148.1(4) . . . . ?
C00K P005 C01Q P008 -94.2(3) . . . . ?
C00K C01A C028 C01L 0.9(9) . . . . ?
C00K C01G C02Q C01L 0.0(9) . . . . ?
C00N P009 C01H P00A -160.0(3) . . . . ?
C00N P009 C01P C01Z -17.4(5) . . . . ?
C00N P009 C01P C02C 167.2(4) . . . . ?
C00N C00W C035 C01T -0.4(8) . . . . ?
C00N C01F C01X C01T 0.1(8) . . . . ?
C00P P00C C014 P006 149.5(3) . . . . ?
C00P P00C C01W C022 119.3(5) . . . . ?
C00P P00C C01W C02F -64.8(5) . . . . ?
C00P C01N C02I C021 -0.5(8) . . . . ?
O00Q P00E O02D C049 -43.5(7) . . . . ?
C00R P006 C00U C018 -24.8(5) . . . . ?
C00R P006 C00U C01D 162.9(4) . . . . ?
C00R P006 C014 P00C -167.8(3) . . . . ?
C00R C01K C02K C031 0.0(10) . . . . ?
C00R C01V C02U C031 1.5(10) . . . . ?
C00U P006 C00R C01K -119.5(4) . . . . ?
C00U P006 C00R C01V 62.7(5) . . . . ?
C00U P006 C014 P00C 80.2(3) . . . . ?
C00U C018 C02B C037 0.9(9) . . . . ?
C00V C016 C01I C01E 2.1(9) . . . . ?
C00V C01B C02H C01E 2.2(9) . . . . ?
C00W C00N C01F C01X -1.8(8) . . . . ?
C00Z P00A C01B C00V 122.1(5) . . . . ?
C00Z P00A C01B C02H -61.8(5) . . . . ?
C00Z P00A C01H P009 -113.3(3) . . . . ?
C00Z C024 C03X C02E 2.0(13) . . . . ?
C00Z C03E C04A C02E 2.2(12) . . . . ?
C010 C021 C02I C01N 1.1(8) . . . . ?
C011 P005 C00K C01A 66.2(5) . . . . ?
C011 P005 C00K C01G -111.8(4) . . . . ?
C011 P005 C01Q P008 159.3(3) . . . . ?
C011 C01O C027 C012 -0.1(8) . . . . ?
C012 C01U C01Y C011 0.1(9) . . . . ?
C014 P006 C00R C01K 134.1(4) . . . . ?
C014 P006 C00R C01V -43.7(5) . . . . ?
C014 P006 C00U C018 81.5(5) . . . . ?
C014 P006 C00U C01D -90.9(4) . . . . ?
C014 P00C C00P C015 -122.3(4) . . . . ?
C014 P00C C00P C01N 56.0(4) . . . . ?
C014 P00C C01W C022 10.4(5) . . . . ?
C014 P00C C01W C02F -173.7(4) . . . . ?
C015 C00P C01N C02I 0.0(8) . . . . ?
C015 C010 C021 C02I -1.3(8) . . . . ?
C016 C00V C01B P00A 173.9(4) . . . . ?
C016 C00V C01B C02H -2.2(8) . . . . ?
C017 C01C C02M C022 1.4(9) . . . . ?
C018 C00U C01D C013 -2.5(8) . . . . ?
C018 C02B C037 C013 -2.3(9) . . . . ?
C019 C01J C02P C040 0.4(10) . . . . ?
C019 C01R C030 C040 -1.4(9) . . . . ?
C01A C00K C01G C02Q -0.4(8) . . . . ?
C01B P00A C00Z C024 -36.2(6) . . . . ?
C01B P00A C00Z C03E 147.5(5) . . . . ?
C01B P00A C01H P009 137.7(3) . . . . ?
C01B C00V C016 C01I 0.1(9) . . . . ?
C01C C017 C02F C01W 1.3(8) . . . . ?
C01D C00U C018 C02B 1.5(8) . . . . ?
C01D C013 C037 C02B 1.3(9) . . . . ?
C01F C00N C00W C035 1.9(8) . . . . ?
C01G C00K C01A C028 -0.1(8) . . . . ?
C01H P009 C00N C00W -52.7(5) . . . . ?
C01H P009 C00N C01F 122.5(4) . . . . ?
C01H P009 C01P C01Z 85.3(5) . . . . ?
C01H P009 C01P C02C -90.1(4) . . . . ?
C01H P00A C00Z C024 -143.2(5) . . . . ?
C01H P00A C00Z C03E 40.4(6) . . . . ?
C01H P00A C01B C00V -126.4(5) . . . . ?
C01H P00A C01B C02H 49.7(5) . . . . ?
C01I C01E C02H C01B 0.0(9) . . . . ?
C01J C019 C01R P008 178.5(4) . . . . ?
C01J C019 C01R C030 0.5(8) . . . . ?
C01J C02P C040 C030 -1.4(11) . . . . ?
C01K C00R C01V C02U 1.7(9) . . . . ?
C01K C02K C031 C02U 3.2(11) . . . . ?
C01M C02S C03R C02W -0.9(8) . . . . ?
C01N C00P C015 C010 -0.2(7) . . . . ?
C01O C011 C01Y C01U -0.2(8) . . . . ?
C01P P009 C00N C00W 52.6(5) . . . . ?
C01P P009 C00N C01F -132.1(4) . . . . ?
C01P P009 C01H P00A 87.9(3) . . . . ?
C01P C01Z C026 C03O -0.5(8) . . . . ?
C01P C02C C03K C03O 1.7(10) . . . . ?
C01Q P005 C00K C01A -42.6(5) . . . . ?
C01Q P005 C00K C01G 139.4(4) . . . . ?
C01Q P005 C011 C01O 145.1(4) . . . . ?
C01Q P005 C011 C01Y -40.7(5) . . . . ?
C01Q P008 C01R C019 134.0(4) . . . . ?
C01Q P008 C01R C030 -48.1(5) . . . . ?
C01Q P008 C02V C01M -52.0(5) . . . . ?
C01Q P008 C02V C02O 137.2(4) . . . . ?
C01R P008 C01Q P005 -107.9(3) . . . . ?
C01R P008 C02V C01M -158.9(4) . . . . ?
C01R P008 C02V C02O 30.3(5) . . . . ?
C01R C019 C01J C02P 0.1(9) . . . . ?
C01R C030 C040 C02P 1.9(10) . . . . ?
C01S C02G C02T C036 -2.8(8) . . . . ?
C01S C02G C02T C03G -179.0(5) . . . . ?
C01S C02G C03B O00F -0.8(8) . . . . ?
C01S C02G C03B C03M 180.0(5) . . . . ?
C01S C02R C02Y C032 -179.8(5) . . . . ?
C01S C02R C03J C02N -179.5(5) . . . . ?
C01S C02R C03J C02X 0.3(7) . . . . ?
C01U C012 C027 C01O 0.0(9) . . . . ?
C01V C00R C01K C02K -2.5(9) . . . . ?
C01V C02U C031 C02K -4.0(11) . . . . ?
C01W P00C C00P C015 124.9(4) . . . . ?
C01W P00C C00P C01N -56.8(4) . . . . ?
C01W P00C C014 P006 -100.5(3) . . . . ?
C01W C022 C02M C01C 0.9(9) . . . . ?
C01X C01T C035 C00W -1.3(9) . . . . ?
C01Y C011 C01O C027 0.2(8) . . . . ?
C01Z C01P C02C C03K -2.4(9) . . . . ?
C01Z C026 C03O C03K -0.3(9) . . . . ?
C021 C010 C015 C00P 0.9(8) . . . . ?
C022 C01W C02F C017 1.0(8) . . . . ?
C024 C00Z C03E C04A -1.9(10) . . . . ?
C027 C012 C01U C01Y 0.0(9) . . . . ?
C028 C01L C02Q C01G 0.8(9) . . . . ?
C029 C02A C03D C03I -178.7(6) . . . . ?
C029 C02A C03D C043 2.9(9) . . . . ?
C029 C02A C03H C03Q -179.3(6) . . . . ?
C029 C03W C041 C02Z 176.1(6) . . . . ?
C029 C03W C041 C03U -6.0(10) . . . . ?
C029 C03W C049 O02D -1.2(11) . . . . ?
C029 C03W C049 C04E -178.0(7) . . . . ?
C02A C029 C03L O00Q -179.3(6) . . . . ?
C02A C029 C03L C020 5.0(10) . . . . ?
C02A C029 C03W C041 -56.2(9) . . . . ?
C02A C029 C03W C049 126.6(7) . . . . ?
C02A C03D C03I C03P -2.7(9) . . . . ?
C02A C03D C043 C020 0.6(10) . . . . ?
C02A C03H C03Q C03P -1.2(10) . . . . ?
C02C C01P C01Z C026 1.8(8) . . . . ?
C02C C03K C03O C026 -0.3(10) . . . . ?
O02D P00E O00Q C03L -49.1(5) . . . . ?
O02D C049 C04E C045 -176.9(8) . . . . ?
C02F C017 C01C C02M -2.5(9) . . . . ?
C02F C01W C022 C02M -2.1(8) . . . . ?
C02G C01S C02R C02Y -7.2(8) . . . . ?
C02G C01S C02R C03J 173.9(5) . . . . ?
C02G C01S C03C O00H 4.3(8) . . . . ?
C02G C01S C03C C02J -171.3(5) . . . . ?
C02G C02T C036 C03S -176.4(5) . . . . ?
C02G C02T C03G C042 0.3(8) . . . . ?
C02G C02T C03G C046 177.7(5) . . . . ?
C02G C03B C03M C042 -1.7(9) . . . . ?
C02H C01E C01I C016 -2.1(9) . . . . ?
C02J C02X C03J C02N -176.0(5) . . . . ?
C02J C02X C03J C02R 4.2(8) . . . . ?
C02O C02W C03R C02S 2.0(8) . . . . ?
C02Q C01L C028 C01A -1.3(10) . . . . ?
C02R C01S C02G C02T -57.8(7) . . . . ?
C02R C01S C02G C03B 127.1(6) . . . . ?
C02R C01S C03C O00H -175.0(4) . . . . ?
C02R C01S C03C C02J 9.5(8) . . . . ?
C02R C02Y C032 C039 -0.6(8) . . . . ?
C02S C01M C02V P008 -168.8(4) . . . . ?
C02S C01M C02V C02O 2.2(8) . . . . ?
C02T C02G C03B O00F -176.1(4) . . . . ?
C02T C02G C03B C03M 4.6(8) . . . . ?
C02T C036 C03S C03V -0.7(9) . . . . ?
C02T C03G C042 C03M 2.7(9) . . . . ?
C02T C03G C046 C03V -1.7(9) . . . . ?
C02V P008 C01Q P005 145.3(3) . . . . ?
C02V P008 C01R C019 -117.7(4) . . . . ?
C02V P008 C01R C030 60.3(5) . . . . ?
C02V C01M C02S C03R -1.2(8) . . . . ?
C02V C02O C02W C03R -1.0(8) . . . . ?
C02W C02O C02V P008 169.8(4) . . . . ?
C02W C02O C02V C01M -1.1(8) . . . . ?
C02X C02J C03C O00H 179.1(5) . . . . ?
C02X C02J C03C C01S -5.2(8) . . . . ?
C02Y C02R C03J C02N 1.6(7) . . . . ?
C02Y C02R C03J C02X -178.7(5) . . . . ?
C02Y C032 C039 C02N 1.3(9) . . . . ?
C02Z C045 C04E C049 -2.7(12) . . . . ?
C034 C038 C03U C041 -1.4(10) . . . . ?
C035 C01T C01X C01F 1.4(9) . . . . ?
C036 C02T C03G C042 -176.0(5) . . . . ?
C036 C02T C03G C046 1.3(8) . . . . ?
C036 C03S C03V C046 0.4(10) . . . . ?
C037 C013 C01D C00U 1.1(8) . . . . ?
C038 C034 C03F C02Z 0.5(9) . . . . ?
C038 C03U C041 C02Z -1.0(9) . . . . ?
C038 C03U C041 C03W -179.0(6) . . . . ?
C039 C02N C03J C02R -0.9(8) . . . . ?
C039 C02N C03J C02X 179.4(5) . . . . ?
C03B C02G C02T C036 172.4(5) . . . . ?
C03B C02G C02T C03G -3.8(8) . . . . ?
C03B C03M C042 C03G -2.1(9) . . . . ?
C03C C01S C02G C02T 123.0(6) . . . . ?
C03C C01S C02G C03B -52.1(7) . . . . ?
C03C C01S C02R C02Y 172.0(5) . . . . ?
C03C C01S C02R C03J -6.9(7) . . . . ?
C03C C02J C02X C03J -1.9(8) . . . . ?
C03D C02A C03H C03Q -2.2(9) . . . . ?
C03D C03I C03P C03Q -0.8(10) . . . . ?
C03E C00Z C024 C03X -0.1(11) . . . . ?
C03F C02Z C041 C03U 3.1(9) . . . . ?
C03F C02Z C041 C03W -178.8(6) . . . . ?
C03F C02Z C045 C04E -176.4(7) . . . . ?
C03F C034 C038 C03U 1.7(10) . . . . ?
C03G C02T C036 C03S -0.1(8) . . . . ?
C03H C02A C03D C03I 4.1(9) . . . . ?
C03H C02A C03D C043 -174.3(6) . . . . ?
C03I C03D C043 C020 -177.7(6) . . . . ?
C03I C03P C03Q C03H 2.8(10) . . . . ?
C03J C02N C039 C032 -0.6(9) . . . . ?
C03J C02R C02Y C032 -0.8(8) . . . . ?
C03L C020 C043 C03D -1.4(10) . . . . ?
C03L C029 C02A C03D -5.6(9) . . . . ?
C03L C029 C02A C03H 171.4(6) . . . . ?
C03L C029 C03W C041 128.2(7) . . . . ?
C03L C029 C03W C049 -49.0(9) . . . . ?
C03S C03V C046 C03G 0.8(10) . . . . ?
C03W C029 C02A C03D 178.7(6) . . . . ?
C03W C029 C02A C03H -4.3(9) . . . . ?
C03W C029 C03L O00Q -3.4(10) . . . . ?
C03W C029 C03L C020 -179.2(6) . . . . ?
C03W C049 C04E C045 0.0(13) . . . . ?
C03X C02E C04A C03E -0.3(12) . . . . ?
C041 C02Z C03F C034 -2.9(9) . . . . ?
C041 C02Z C045 C04E 0.6(11) . . . . ?
C041 C03W C049 O02D -178.5(7) . . . . ?
C041 C03W C049 C04E 4.7(12) . . . . ?
C042 C03G C046 C03V 175.6(6) . . . . ?
C043 C020 C03L O00Q -177.4(6) . . . . ?
C043 C020 C03L C029 -1.6(11) . . . . ?
C043 C03D C03I C03P 175.7(6) . . . . ?
C045 C02Z C03F C034 174.1(6) . . . . ?
C045 C02Z C041 C03U -173.9(6) . . . . ?
C045 C02Z C041 C03W 4.2(9) . . . . ?
C046 C03G C042 C03M -174.6(6) . . . . ?
O047 P00E O00Q C03L -165.6(5) . . . . ?
O047 P00E O02D C049 66.2(8) . . . . ?
O048 P00E O00Q C03L 58.8(7) . . . . ?
O048 P00E O02D C049 -157.8(6) . . . . ?
C049 C03W C041 C02Z -6.7(10) . . . . ?
C049 C03W C041 C03U 171.2(6) . . . . ?
C04A C02E C03X C024 -1.8(12) . . . . ?

