# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_35
_database_code_depnum_ccdc_archive 'CCDC 1504904'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_audit_creation_date             2016-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 N2 P2 Pd'
_chemical_formula_sum            'C38 H30 N2 P2 Pd'
_chemical_formula_weight         682.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         Pd2C30H30N4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0667(3)
_cell_length_b                   9.6985(4)
_cell_length_c                   10.1017(3)
_cell_angle_alpha                111.130(3)
_cell_angle_beta                 93.150(3)
_cell_angle_gamma                108.191(3)
_cell_volume                     772.96(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11480
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      28.4520
_cell_measurement_theta_min      2.1880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 1 0.0617
0 0 1 0.0332
5 1 -2 0.0448
0 0 -1 0.0529
0 -5 4 0.0311
0 5 -4 0.0592
3 5 1 0.0535
-3 -5 -1 0.0541
-3 -1 -5 0.0591
-1 5 1 0.0607
-3 5 -3 0.0772
1 -5 -1 0.0479
1 -3 5 0.0292
-1 -5 4 0.0328

_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.086
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9853 -0.9978 0.9986 -0.3479 0.0990 -0.2540
0.0006 0.0014 0.9962 -0.0380 0.0073 0.0659
4.9847 0.9964 -1.9948 0.3860 -0.1063 0.1882
-0.0006 -0.0014 -0.9962 0.0380 -0.0073 -0.0659
0.0064 -4.9755 3.9915 -0.3015 -0.2737 0.0179
-0.0064 4.9755 -3.9915 0.3015 0.2737 -0.0179
2.9885 4.9844 0.9888 0.2794 0.2190 0.4740
-2.9885 -4.9844 -0.9888 -0.2794 -0.2190 -0.4740
-2.9941 -1.0051 -4.9789 -0.0078 -0.0059 -0.5410
-1.0009 4.9819 0.9896 0.0554 0.3408 0.2573
-2.9979 4.9751 -2.9947 0.0955 0.3724 -0.1145
1.0009 -4.9819 -0.9896 -0.0554 -0.3408 -0.2573
1.0027 -2.9810 4.9848 -0.2238 -0.1756 0.2362
-0.9909 -4.9761 3.9917 -0.3575 -0.2432 -0.0362

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00 109.00   1.00   20.00    --   18.69  38.00 -60.00  137
  2  ω    -73.00  60.00   1.00   20.00    --   18.69 -57.00   0.00  133
  3  ω    -20.00  69.00   1.00   20.00    --   18.69 -99.00 150.00   89
  4  ω    -20.00  31.00   1.00   20.00    --  -19.62 -99.00 -90.00   51
  5  ω    -28.00 109.00   1.00   20.00    --   18.69  38.00 120.00  137
  6  ω   -112.00  22.00   1.00   20.00    --  -19.62 -57.00   0.00  134
  7  ω    -20.00  31.00   1.00   20.00    --  -19.62 -99.00 120.00   51
  8  ω   -121.00 -35.00   1.00   20.00    --  -19.62-178.00-180.00   86
  9  ω   -119.00 -34.00   1.00   20.00    --  -19.62 178.00 120.00   85
 10  ω   -119.00 -34.00   1.00   20.00    --  -19.62 178.00 150.00   85
 11  ω    -82.00 104.00   1.00   20.00    --   18.69   0.00-180.00  186
 12  ω    -23.00  27.00   1.00   20.00    --   18.69  57.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0561297000
_diffrn_orient_matrix_UB_12      0.0299939000
_diffrn_orient_matrix_UB_13      -0.0382486000
_diffrn_orient_matrix_UB_21      -0.0305696000
_diffrn_orient_matrix_UB_22      0.0608143000
_diffrn_orient_matrix_UB_23      0.0072927000
_diffrn_orient_matrix_UB_31      0.0542878000
_diffrn_orient_matrix_UB_32      0.0494418000
_diffrn_orient_matrix_UB_33      0.0660332000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3020
_reflns_number_total             3157
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.079
_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)+(0.0195P)²+0.6107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C5(H5), C9(H9), C7(H7), C4(H4), C19(H19), C10(H10), C6(H6),
 C12(H12), C15(H15), C11(H11), C17(H17), C16(H16), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pd Pd 0.5000 0.0000 0.5000 0.01144(6) Uani 1 2 d S T P . .
P P 0.51332(5) 0.22751(5) 0.69625(4) 0.01033(9) Uani 1 1 d . . . . .
N N 0.7842(2) 0.18825(19) 0.39717(17) 0.0242(3) Uani 1 1 d . . . . .
C3 C 0.2939(2) 0.21857(19) 0.88267(18) 0.0144(3) Uani 1 1 d . . . . .
H3 H 0.3770 0.2406 0.9542 0.017 Uiso 1 1 calc R . . . .
C1 C 0.6821(2) 0.12482(19) 0.43311(18) 0.0151(3) Uani 1 1 d . . . . .
C13 C 0.61599(19) 0.1097(2) 0.88067(19) 0.0159(3) Uani 1 1 d . . . . .
H13 H 0.5458 0.0122 0.8150 0.019 Uiso 1 1 calc R . . . .
C8 C 0.63706(19) 0.24532(19) 0.85356(17) 0.0121(3) Uani 1 1 d . . . . .
C5 C 0.0187(2) 0.1658(2) 0.8070(2) 0.0207(4) Uani 1 1 d . . . . .
H5 H -0.0826 0.1505 0.8274 0.025 Uiso 1 1 calc R . . . .
C2 C 0.32100(19) 0.21010(18) 0.74636(17) 0.0122(3) Uani 1 1 d . . . . .
C9 C 0.7448(2) 0.3899(2) 0.95139(18) 0.0163(3) Uani 1 1 d . . . . .
H9 H 0.7605 0.4808 0.9339 0.020 Uiso 1 1 calc R . . . .
C7 C 0.1957(2) 0.1800(2) 0.64123(18) 0.0169(3) Uani 1 1 d . . . . .
H7 H 0.2133 0.1731 0.5496 0.020 Uiso 1 1 calc R . . . .
C4 C 0.1419(2) 0.1940(2) 0.9115(2) 0.0192(4) Uani 1 1 d . . . . .
H4 H 0.1230 0.1965 1.0018 0.023 Uiso 1 1 calc R . . . .
C14 C 0.5858(2) 0.42151(19) 0.68784(17) 0.0139(3) Uani 1 1 d . . . . .
C19 C 0.4925(2) 0.5150(2) 0.71218(19) 0.0181(4) Uani 1 1 d . . . . .
H19 H 0.3913 0.4769 0.7301 0.022 Uiso 1 1 calc R . . . .
C10 C 0.8288(2) 0.3986(2) 1.07506(19) 0.0207(4) Uani 1 1 d . . . . .
H10 H 0.9013 0.4953 1.1397 0.025 Uiso 1 1 calc R . . . .
C6 C 0.0457(2) 0.1602(2) 0.6717(2) 0.0205(4) Uani 1 1 d . . . . .
H6 H -0.0367 0.1433 0.6019 0.025 Uiso 1 1 calc R . . . .
C12 C 0.6992(2) 0.1200(2) 1.0048(2) 0.0201(4) Uani 1 1 d . . . . .
H12 H 0.6839 0.0294 1.0228 0.024 Uiso 1 1 calc R . . . .
C15 C 0.7370(2) 0.4806(2) 0.66086(18) 0.0172(3) Uani 1 1 d . . . . .
H15 H 0.8002 0.4190 0.6435 0.021 Uiso 1 1 calc R . . . .
C11 C 0.8053(2) 0.2645(2) 1.10265(19) 0.0205(4) Uani 1 1 d . . . . .
H11 H 0.8604 0.2711 1.1865 0.025 Uiso 1 1 calc R . . . .
C17 C 0.6997(2) 0.7224(2) 0.68567(19) 0.0223(4) Uani 1 1 d . . . . .
H17 H 0.7384 0.8236 0.6866 0.027 Uiso 1 1 calc R . . . .
C16 C 0.7938(2) 0.6303(2) 0.65979(19) 0.0204(4) Uani 1 1 d . . . . .
H16 H 0.8947 0.6690 0.6418 0.025 Uiso 1 1 calc R . . . .
C18 C 0.5490(2) 0.6644(2) 0.7100(2) 0.0229(4) Uani 1 1 d . . . . .
H18 H 0.4853 0.7254 0.7249 0.027 Uiso 1 1 calc R . . . .


_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
Pd P 2.3381(4) 2_656 ?
Pd P 2.3381(4) . ?
Pd C1 2.0277(18) 2_656 ?
Pd C1 2.0277(18) . ?
P C8 1.8163(16) . ?
P C2 1.8167(16) . ?
P C14 1.8244(16) . ?
N C1 1.100(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.390(2) . ?
C3 C4 1.389(2) . ?
C13 H13 0.9300 . ?
C13 C8 1.396(2) . ?
C13 C12 1.383(3) . ?
C8 C9 1.392(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(3) . ?
C5 C6 1.386(3) . ?
C2 C7 1.393(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.381(2) . ?
C4 H4 0.9300 . ?
C14 C19 1.393(2) . ?
C14 C15 1.395(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.387(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(3) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(2) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.388(3) . ?
C17 C18 1.379(3) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Pd P 180.00(2) 2_656 . ?
C1 Pd P 91.87(5) 2_656 2_656 ?
C1 Pd P 88.13(5) 2_656 . ?
C1 Pd P 91.87(5) . . ?
C1 Pd P 88.13(5) . 2_656 ?
C1 Pd C1 180.0 2_656 . ?
C8 P Pd 108.79(5) . . ?
C8 P C2 104.78(7) . . ?
C8 P C14 105.61(7) . . ?
C2 P Pd 111.15(5) . . ?
C2 P C14 104.38(8) . . ?
C14 P Pd 120.90(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.66(16) . . ?
N C1 Pd 176.91(16) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C8 120.20(16) . . ?
C13 C8 P 118.26(12) . . ?
C9 C8 P 122.37(13) . . ?
C9 C8 C13 119.27(15) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.08(16) . . ?
C6 C5 H5 120.0 . . ?
C3 C2 P 122.36(13) . . ?
C3 C2 C7 119.46(15) . . ?
C7 C2 P 118.11(13) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.04(16) . . ?
C10 C9 H9 120.0 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.65(16) . . ?
C6 C7 H7 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.44(17) . . ?
C5 C4 H4 119.8 . . ?
C19 C14 P 120.45(13) . . ?
C19 C14 C15 118.84(15) . . ?
C15 C14 P 120.69(13) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.61(17) . . ?
C18 C19 H19 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.43(17) . . ?
C11 C10 H10 119.8 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.65(16) . . ?
C7 C6 H6 120.2 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.35(16) . . ?
C11 C12 H12 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.51(17) . . ?
C16 C15 H15 119.7 . . ?
C10 C11 C12 119.69(16) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.26(17) . . ?
C15 C16 C17 119.86(17) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.91(18) . . ?
C17 C18 H18 120.0 . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.688
_oxdiff_exptl_absorpt_empirical_full_min 0.673
####################################################################### 
# 
# 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_40
_database_code_depnum_ccdc_archive 'CCDC 1504908'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_audit_creation_date             2016-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H54 Br2 P2 Pd2'
_chemical_formula_sum            'C24 H54 Br2 P2 Pd2'
_chemical_formula_weight         777.21
_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 0.0015 0.0009 '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'
Br Br 0.1811 1.6452 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9556 0.6546 '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                   13.094(4)
_cell_length_b                   14.447(5)
_cell_length_c                   16.046(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.715(7)
_cell_angle_gamma                90
_cell_volume                     3032.2(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.29
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1520 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.7749.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            124681
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         27.864
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5608
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9969
_reflns_number_total             14694
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         7.243
_refine_diff_density_min         -2.999
_refine_diff_density_rms         0.217
_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     289
_refine_ls_number_reflns         14694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0500
_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)+(0.0495P)²+18.9291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C4(H4A,H4B,H4C), C24(H24A,H24B,H24C),
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C2(H2A,
 H2B,H2C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C3(H3A,H3B,H3C), C11(H11A,H11B,
 H11C), C23(H23A,H23B,H23C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58307(2) 0.50409(2) 0.29898(2) 0.01101(5) Uani 1 1 d . . . A 1
Pd2 Pd 0.41350(2) 0.49496(2) 0.20536(2) 0.01103(5) Uani 1 1 d . . . A 1
Br1 Br 0.50443(3) 0.64403(2) 0.23232(3) 0.02328(8) Uani 1 1 d . . . A 1
Br2 Br 0.49456(3) 0.35447(2) 0.26932(3) 0.02433(8) Uani 1 1 d . . . A 1
P2 P 0.26470(6) 0.47916(5) 0.12354(5) 0.01053(12) Uani 1 1 d . . . . .
P1 P 0.73346(6) 0.50370(5) 0.37998(5) 0.01077(12) Uani 1 1 d . . . . .
C13 C 0.1836(2) 0.3829(2) 0.16762(18) 0.0134(5) Uani 1 1 d . . . . .
C1 C 0.8203(2) 0.4134(2) 0.3336(2) 0.0168(5) Uani 1 1 d . . . . .
C17 C 0.2995(3) 0.4453(3) 0.01367(19) 0.0180(6) Uani 1 1 d . . . . .
C6 C 0.8018(3) 0.4364(3) 0.5447(2) 0.0223(7) Uani 1 1 d . . . . .
H6A H 0.8270 0.3798 0.5220 0.033 Uiso 1 1 calc GR . . . .
H6B H 0.7826 0.4260 0.6010 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.8542 0.4828 0.5444 0.033 Uiso 1 1 calc GR . . . .
C15 C 0.2323(3) 0.2883(2) 0.1503(2) 0.0171(5) Uani 1 1 d . . . . .
H15A H 0.2274 0.2760 0.0915 0.026 Uiso 1 1 calc GR . . . .
H15B H 0.1970 0.2409 0.1793 0.026 Uiso 1 1 calc GR . . . .
H15C H 0.3029 0.2891 0.1694 0.026 Uiso 1 1 calc GR . . . .
C5 C 0.7082(3) 0.4694(3) 0.49155(19) 0.0180(6) Uani 1 1 d . . . . .
C4 C 0.7813(3) 0.3160(2) 0.3544(2) 0.0217(6) Uani 1 1 d . . . . .
H4A H 0.7906 0.3052 0.4134 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.8190 0.2706 0.3248 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.7100 0.3113 0.3381 0.033 Uiso 1 1 calc GR . . . .
C24 C 0.1022(3) 0.5950(3) 0.0486(2) 0.0235(7) Uani 1 1 d . . . . .
H24A H 0.1331 0.5935 -0.0045 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.0644 0.6515 0.0536 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.0568 0.5432 0.0528 0.035 Uiso 1 1 calc GR . . . .
C18 C 0.2126(3) 0.4061(3) -0.0432(2) 0.0231(7) Uani 1 1 d . . . . .
H18A H 0.1904 0.3481 -0.0211 0.035 Uiso 1 1 calc GR . . . .
H18B H 0.2366 0.3966 -0.0981 0.035 Uiso 1 1 calc GR . . . .
H18C H 0.1565 0.4489 -0.0458 0.035 Uiso 1 1 calc GR . . . .
C16 C 0.1870(3) 0.3920(3) 0.2636(2) 0.0187(6) Uani 1 1 d . . . . .
H16A H 0.2568 0.3898 0.2848 0.028 Uiso 1 1 calc GR . . . .
H16B H 0.1495 0.3419 0.2869 0.028 Uiso 1 1 calc GR . . . .
H16C H 0.1569 0.4498 0.2787 0.028 Uiso 1 1 calc GR . . . .
C21 C 0.1859(2) 0.5897(2) 0.1188(2) 0.0163(5) Uani 1 1 d . . . . .
C10 C 0.8894(3) 0.6320(3) 0.4464(3) 0.0302(9) Uani 1 1 d . . . . .
H10A H 0.8628 0.6307 0.5011 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.9227 0.6903 0.4380 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.9379 0.5827 0.4414 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.3433(3) 0.5314(3) -0.0293(2) 0.0275(8) Uani 1 1 d . . . . .
H20A H 0.2893 0.5750 -0.0414 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.3732 0.5131 -0.0802 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.3946 0.5596 0.0071 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.3881(3) 0.3748(3) 0.0200(2) 0.0233(7) Uani 1 1 d . . . . .
H19A H 0.4412 0.3976 0.0578 0.035 Uiso 1 1 calc GR . . . .
H19B H 0.4149 0.3660 -0.0342 0.035 Uiso 1 1 calc GR . . . .
H19C H 0.3633 0.3168 0.0401 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.1361(3) 0.6033(3) 0.2028(2) 0.0255(7) Uani 1 1 d . . . . .
H22A H 0.0841 0.5574 0.2089 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.1061 0.6639 0.2045 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.1871 0.5973 0.2474 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.0718(2) 0.3793(3) 0.1346(2) 0.0198(6) Uani 1 1 d . . . . .
H14A H 0.0371 0.4344 0.1511 0.030 Uiso 1 1 calc GR . . . .
H14B H 0.0390 0.3262 0.1573 0.030 Uiso 1 1 calc GR . . . .
H14C H 0.0693 0.3751 0.0749 0.030 Uiso 1 1 calc GR . . . .
C2 C 0.8105(3) 0.4203(3) 0.2378(2) 0.0260(8) Uani 1 1 d . . . . .
H2A H 0.7399 0.4151 0.2195 0.039 Uiso 1 1 calc GR . . . .
H2B H 0.8488 0.3712 0.2138 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.8368 0.4789 0.2204 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.6618(3) 0.5534(3) 0.5356(2) 0.0298(9) Uani 1 1 d . . . . .
H8A H 0.7130 0.6005 0.5438 0.045 Uiso 1 1 calc GR . . . .
H8B H 0.6380 0.5345 0.5886 0.045 Uiso 1 1 calc GR . . . .
H8C H 0.6056 0.5775 0.5016 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.6252(3) 0.3940(3) 0.4902(2) 0.0274(8) Uani 1 1 d . . . . .
H7A H 0.5662 0.4150 0.4577 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.6064 0.3813 0.5461 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.6511 0.3385 0.4658 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.8014(3) 0.6198(2) 0.3805(2) 0.0216(7) Uani 1 1 d . . . . .
C3 C 0.9336(3) 0.4178(3) 0.3621(2) 0.0252(7) Uani 1 1 d . . . . .
H3A H 0.9623 0.4752 0.3442 0.038 Uiso 1 1 calc GR . . . .
H3B H 0.9695 0.3671 0.3382 0.038 Uiso 1 1 calc GR . . . .
H3C H 0.9400 0.4139 0.4219 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.7232(4) 0.6980(3) 0.3931(3) 0.0358(11) Uani 1 1 d . . . . .
H11A H 0.6661 0.6904 0.3539 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.7550 0.7568 0.3842 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.6999 0.6952 0.4489 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.2561(3) 0.6743(2) 0.1097(3) 0.0253(7) Uani 1 1 d . . . . .
H23A H 0.3074 0.6748 0.1545 0.038 Uiso 1 1 calc GR . . . .
H23B H 0.2162 0.7299 0.1115 0.038 Uiso 1 1 calc GR . . . .
H23C H 0.2885 0.6709 0.0573 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.8426(4) 0.6368(3) 0.2935(3) 0.0354(10) Uani 1 1 d . . . . .
H12A H 0.8972 0.5941 0.2843 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.8677 0.6990 0.2903 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.7886 0.6277 0.2518 0.053 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Br1 2.4876(7) . ?
Pd1 Br2 2.4880(8) . ?
Pd1 P1 2.3074(10) . ?
Pd2 Br1 2.4888(8) . ?
Pd2 Br2 2.4893(7) . ?
Pd2 P2 2.3087(10) . ?
P2 C13 1.907(3) . ?
P2 C17 1.906(3) . ?
P2 C21 1.901(3) . ?
P1 C1 1.905(3) . ?
P1 C5 1.902(3) . ?
P1 C9 1.899(3) . ?
C13 C15 1.538(5) . ?
C13 C16 1.544(4) . ?
C13 C14 1.534(4) . ?
C1 C4 1.540(5) . ?
C1 C2 1.540(5) . ?
C1 C3 1.533(5) . ?
C17 C18 1.533(5) . ?
C17 C20 1.545(5) . ?
C17 C19 1.544(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C5 1.535(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 C8 1.544(5) . ?
C5 C7 1.538(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C21 1.536(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 C22 1.537(5) . ?
C21 C23 1.541(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C9 1.537(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 C11 1.543(6) . ?
C9 C12 1.540(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
Br1 Pd1 Br2 116.37(3) . . ?
P1 Pd1 Br1 124.68(3) . . ?
P1 Pd1 Br2 118.89(3) . . ?
Br1 Pd2 Br2 116.28(3) . . ?
P2 Pd2 Br1 124.63(2) . . ?
P2 Pd2 Br2 119.06(3) . . ?
Pd1 Br1 Pd2 63.66(2) . . ?
Pd1 Br2 Pd2 63.65(2) . . ?
C13 P2 Pd2 109.33(10) . . ?
C17 P2 Pd2 108.60(11) . . ?
C17 P2 C13 108.53(14) . . ?
C21 P2 Pd2 112.42(10) . . ?
C21 P2 C13 108.49(15) . . ?
C21 P2 C17 109.40(15) . . ?
C1 P1 Pd1 106.94(10) . . ?
C5 P1 Pd1 110.42(11) . . ?
C5 P1 C1 108.81(16) . . ?
C9 P1 Pd1 112.80(11) . . ?
C9 P1 C1 108.58(17) . . ?
C9 P1 C5 109.18(16) . . ?
C15 C13 P2 109.8(2) . . ?
C15 C13 C16 105.3(3) . . ?
C16 C13 P2 108.5(2) . . ?
C14 C13 P2 115.8(2) . . ?
C14 C13 C15 107.8(3) . . ?
C14 C13 C16 109.2(3) . . ?
C4 C1 P1 109.3(2) . . ?
C2 C1 P1 108.8(2) . . ?
C2 C1 C4 105.2(3) . . ?
C3 C1 P1 116.3(2) . . ?
C3 C1 C4 107.5(3) . . ?
C3 C1 C2 109.2(3) . . ?
C18 C17 P2 116.2(2) . . ?
C18 C17 C20 108.2(3) . . ?
C18 C17 C19 109.2(3) . . ?
C20 C17 P2 108.4(2) . . ?
C19 C17 P2 108.7(2) . . ?
C19 C17 C20 105.5(3) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C5 P1 115.7(2) . . ?
C6 C5 C8 108.1(3) . . ?
C6 C5 C7 109.5(3) . . ?
C8 C5 P1 108.4(3) . . ?
C7 C5 P1 109.0(2) . . ?
C7 C5 C8 105.7(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C21 P2 116.0(2) . . ?
C24 C21 C23 107.4(3) . . ?
C22 C21 P2 109.0(2) . . ?
C22 C21 C24 108.6(3) . . ?
C22 C21 C23 105.2(3) . . ?
C23 C21 P2 110.2(2) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C9 P1 116.1(3) . . ?
C10 C9 C11 107.9(3) . . ?
C10 C9 C12 108.7(3) . . ?
C11 C9 P1 109.5(3) . . ?
C12 C9 P1 108.7(3) . . ?
C12 C9 C11 105.4(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT110_40                  
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ... ? Check
RESPONSE: Checked. The structure is not C centered
;
_vrf_PLAT112_40                  
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem. C 100 %Fit
RESPONSE: Checked. The structure is not C centered
;
_vrf_PLAT113_40                  
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space Group C2/c Check
RESPONSE: Checked. The structure is not C centered
;
_vrf_DIFMX01_40                  
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: Large residuals are found close to the heavy atoms, 
Pd and Br. They are most likely a result of disorder or the 
pseudo symmetry. 
;
_vrf_PLAT097_40                  
;
PROBLEM: Large Reported Max. (Positive) Residual Density 7.24 eA-3
RESPONSE: Same as above.
;
####################################################################### 
# 
# 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_36
_database_code_depnum_ccdc_archive 'CCDC 1504907'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_audit_creation_date             2016-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H27.5 Br0.5 P Pd0.5)'
_chemical_formula_sum            'C24 H55 Br P2 Pd'
_chemical_formula_weight         591.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pd P2 Br H15 C8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.7069(4)
_cell_length_b                   34.9448(9)
_cell_length_c                   14.1937(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.366(5)
_cell_angle_gamma                90
_cell_volume                     5647.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17661
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.3410
_cell_measurement_theta_min      2.9200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 36 -1 0.0383
-11 38 5 0.0576
0 -49 -2 0.0588
-16 -16 3 0.0502
6 34 8 0.0293
-4 -5 19 0.0574
1 -9 -18 0.0332
9 -12 10 0.0421
0 -43 9 0.0584

_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.089
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.9633 36.0080 -0.9702 0.1250 -0.1186 -0.9701
-11.0219 38.0064 5.0242 -0.6580 0.6475 -0.3510
0.0390 -49.0097 -2.0363 0.3804 -0.3283 0.8663
-15.9755 -16.0045 2.9835 -0.4615 0.4182 0.7674
5.9713 34.0050 8.0206 0.2935 0.3008 -0.8867
-3.9866 -5.0065 18.9806 0.6664 0.7166 -0.0286
1.0003 -8.9968 -17.9926 -0.6301 -0.6819 0.3554
9.0074 -12.0052 9.9838 0.9535 0.0485 -0.2236
0.0380 -43.0116 8.9596 0.7889 0.0758 0.6203

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42484
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 109.00   1.00   60.00    --   19.09 178.00-150.00   74
  2  ω    -15.00  98.00   1.00   60.00    --   19.09  77.00-120.00  113
  3  ω     -7.00  95.00   1.00   60.00    --   19.09  38.00   0.00  102
  4  ω     35.00 109.00   1.00   60.00    --   19.09 178.00 120.00   74
  5  ω    -15.00  35.00   1.00   60.00    --   19.09  77.00  90.00   50
  6  ω    -46.00  37.00   1.00   60.00    --  -20.03  38.00 -60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0462941000
_diffrn_orient_matrix_UB_12      -0.0094832000
_diffrn_orient_matrix_UB_13      0.0423333000
_diffrn_orient_matrix_UB_21      -0.0251304000
_diffrn_orient_matrix_UB_22      0.0052709000
_diffrn_orient_matrix_UB_23      0.0338674000
_diffrn_orient_matrix_UB_31      -0.0332712000
_diffrn_orient_matrix_UB_32      -0.0171622000
_diffrn_orient_matrix_UB_33      -0.0130197000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7330
_reflns_number_total             8624
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         8624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.030
_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)+(0.0208P)²+3.8394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C15(H15A,H15B,H15C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C10(H10A,H10B,
 H10C), C4(H4A,H4B,H4C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C19(H19A,
 H19B,H19C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C22(H22A,
 H22B,H22C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Pd2 Pd 0.5000 0.31350(2) 0.2500 0.00893(4) Uani 1 2 d S T P . .
Pd1 Pd 1.0000 0.44016(2) 0.7500 0.00937(4) Uani 1 2 d S T P . .
Br2 Br 0.5000 0.38731(2) 0.2500 0.01416(5) Uani 1 2 d S T P . .
Br1 Br 1.0000 0.36677(2) 0.7500 0.02021(6) Uani 1 2 d S T P . .
P2 P 0.32931(4) 0.30034(2) 0.27335(3) 0.00919(7) Uani 1 1 d . . . . .
P1 P 0.80674(4) 0.45235(2) 0.72820(3) 0.00934(7) Uani 1 1 d . . . . .
C21 C 0.30137(15) 0.24611(4) 0.27053(13) 0.0138(3) Uani 1 1 d . . . . .
C1 C 0.78571(14) 0.50599(4) 0.74719(13) 0.0143(3) Uani 1 1 d . . . . .
C9 C 0.68764(14) 0.43822(4) 0.59344(12) 0.0123(3) Uani 1 1 d . . . . .
C18 C 0.21929(16) 0.31821(5) 0.05940(13) 0.0183(3) Uani 1 1 d . . . . .
H18A H 0.2922 0.3302 0.0718 0.027 Uiso 1 1 calc GR . . . .
H18B H 0.1563 0.3300 0.0001 0.027 Uiso 1 1 calc GR . . . .
H18C H 0.2228 0.2915 0.0453 0.027 Uiso 1 1 calc GR . . . .
C23 C 0.41478(16) 0.22480(5) 0.34489(14) 0.0197(4) Uani 1 1 d . . . . .
H23A H 0.4753 0.2297 0.3235 0.029 Uiso 1 1 calc GR . . . .
H23B H 0.3995 0.1978 0.3418 0.029 Uiso 1 1 calc GR . . . .
H23C H 0.4398 0.2337 0.4156 0.029 Uiso 1 1 calc GR . . . .
C17 C 0.19752(14) 0.32282(4) 0.15765(12) 0.0125(3) Uani 1 1 d . . . . .
C12 C 0.72048(16) 0.39971(5) 0.56093(13) 0.0183(3) Uani 1 1 d . . . . .
H12A H 0.7970 0.4016 0.5632 0.027 Uiso 1 1 calc GR . . . .
H12B H 0.6638 0.3934 0.4908 0.027 Uiso 1 1 calc GR . . . .
H12C H 0.7212 0.3801 0.6085 0.027 Uiso 1 1 calc GR . . . .
C24 C 0.26970(16) 0.23064(5) 0.15971(13) 0.0180(3) Uani 1 1 d . . . . .
H24A H 0.1920 0.2389 0.1122 0.027 Uiso 1 1 calc GR . . . .
H24B H 0.2725 0.2032 0.1616 0.027 Uiso 1 1 calc GR . . . .
H24C H 0.3249 0.2402 0.1362 0.027 Uiso 1 1 calc GR . . . .
C5 C 0.78263(15) 0.42436(4) 0.83379(12) 0.0135(3) Uani 1 1 d . . . . .
C15 C 0.38848(16) 0.35947(5) 0.42403(13) 0.0191(3) Uani 1 1 d . . . . .
H15A H 0.4660 0.3584 0.4283 0.029 Uiso 1 1 calc GR . . . .
H15B H 0.3929 0.3687 0.4894 0.029 Uiso 1 1 calc GR . . . .
H15C H 0.3405 0.3764 0.3682 0.029 Uiso 1 1 calc GR . . . .
C3 C 0.82460(16) 0.53178(5) 0.67944(14) 0.0207(4) Uani 1 1 d . . . . .
H3A H 0.8987 0.5230 0.6850 0.031 Uiso 1 1 calc GR . . . .
H3B H 0.8324 0.5577 0.7040 0.031 Uiso 1 1 calc GR . . . .
H3C H 0.7668 0.5306 0.6073 0.031 Uiso 1 1 calc GR . . . .
C2 C 0.86842(15) 0.51606(5) 0.86205(13) 0.0197(3) Uani 1 1 d . . . . .
H2A H 0.8434 0.5029 0.9080 0.030 Uiso 1 1 calc GR . . . .
H2B H 0.8664 0.5432 0.8722 0.030 Uiso 1 1 calc GR . . . .
H2C H 0.9471 0.5084 0.8777 0.030 Uiso 1 1 calc GR . . . .
C13 C 0.33408(15) 0.31921(4) 0.40185(12) 0.0138(3) Uani 1 1 d . . . . .
C10 C 0.56281(14) 0.43572(5) 0.58395(13) 0.0172(3) Uani 1 1 d . . . . .
H10A H 0.5587 0.4151 0.6270 0.026 Uiso 1 1 calc GR . . . .
H10B H 0.5082 0.4311 0.5120 0.026 Uiso 1 1 calc GR . . . .
H10C H 0.5434 0.4594 0.6069 0.026 Uiso 1 1 calc GR . . . .
C4 C 0.65972(15) 0.51865(5) 0.72254(15) 0.0209(4) Uani 1 1 d . . . . .
H4A H 0.6100 0.5161 0.6485 0.031 Uiso 1 1 calc GR . . . .
H4B H 0.6606 0.5449 0.7429 0.031 Uiso 1 1 calc GR . . . .
H4C H 0.6302 0.5029 0.7609 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.19185(15) 0.36619(4) 0.17402(14) 0.0187(3) Uani 1 1 d . . . . .
H20A H 0.1708 0.3706 0.2302 0.028 Uiso 1 1 calc GR . . . .
H20B H 0.1340 0.3776 0.1105 0.028 Uiso 1 1 calc GR . . . .
H20C H 0.2672 0.3774 0.1915 0.028 Uiso 1 1 calc GR . . . .
C11 C 0.68597(16) 0.46733(5) 0.51154(13) 0.0199(3) Uani 1 1 d . . . . .
H11A H 0.6494 0.4906 0.5179 0.030 Uiso 1 1 calc GR . . . .
H11B H 0.6424 0.4570 0.4422 0.030 Uiso 1 1 calc GR . . . .
H11C H 0.7650 0.4726 0.5233 0.030 Uiso 1 1 calc GR . . . .
C19 C 0.07672(15) 0.30619(5) 0.13423(13) 0.0180(3) Uani 1 1 d . . . . .
H19A H 0.0741 0.2797 0.1153 0.027 Uiso 1 1 calc GR . . . .
H19B H 0.0169 0.3200 0.0772 0.027 Uiso 1 1 calc GR . . . .
H19C H 0.0636 0.3084 0.1956 0.027 Uiso 1 1 calc GR . . . .
C7 C 0.68749(16) 0.44021(5) 0.86217(13) 0.0193(3) Uani 1 1 d . . . . .
H7A H 0.7089 0.4655 0.8907 0.029 Uiso 1 1 calc GR . . . .
H7B H 0.6804 0.4239 0.9134 0.029 Uiso 1 1 calc GR . . . .
H7C H 0.6137 0.4412 0.8002 0.029 Uiso 1 1 calc GR . . . .
C6 C 0.75106(16) 0.38245(4) 0.80094(13) 0.0188(3) Uani 1 1 d . . . . .
H6A H 0.6741 0.3812 0.7429 0.028 Uiso 1 1 calc GR . . . .
H6B H 0.7520 0.3682 0.8591 0.028 Uiso 1 1 calc GR . . . .
H6C H 0.8074 0.3718 0.7804 0.028 Uiso 1 1 calc GR . . . .
C16 C 0.41782(16) 0.29437(5) 0.49419(13) 0.0211(4) Uani 1 1 d . . . . .
H16A H 0.3825 0.2698 0.4911 0.032 Uiso 1 1 calc GR . . . .
H16B H 0.4327 0.3067 0.5593 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.4905 0.2911 0.4898 0.032 Uiso 1 1 calc GR . . . .
C22 C 0.20429(17) 0.23363(5) 0.30170(15) 0.0205(4) Uani 1 1 d . . . . .
H22A H 0.2288 0.2393 0.3747 0.031 Uiso 1 1 calc GR . . . .
H22B H 0.1907 0.2066 0.2901 0.031 Uiso 1 1 calc GR . . . .
H22C H 0.1331 0.2473 0.2597 0.031 Uiso 1 1 calc GR . . . .
C14 C 0.21487(15) 0.32105(5) 0.40542(14) 0.0185(3) Uani 1 1 d . . . . .
H14A H 0.1652 0.3394 0.3550 0.028 Uiso 1 1 calc GR . . . .
H14B H 0.2269 0.3285 0.4745 0.028 Uiso 1 1 calc GR . . . .
H14C H 0.1782 0.2963 0.3890 0.028 Uiso 1 1 calc GR . . . .
C8 C 0.90142(16) 0.42344(5) 0.93357(13) 0.0211(4) Uani 1 1 d . . . . .
H8A H 0.9589 0.4107 0.9182 0.032 Uiso 1 1 calc GR . . . .
H8B H 0.8923 0.4099 0.9884 0.032 Uiso 1 1 calc GR . . . .
H8C H 0.9269 0.4491 0.9561 0.032 Uiso 1 1 calc GR . . . .
H H 0.5000 0.2722(7) 0.2500 0.024(8) Uiso 1 2 d S T P . .
HA H 1.0000 0.4818(8) 0.7500 0.030(8) Uiso 1 2 d S T 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
Pd2 Br2 2.579(1) . ?
Pd2 P2 2.3799(4) 2_655 ?
Pd2 P2 2.3799(4) . ?
Pd2 H 1.44(3) . ?
Pd1 Br1 2.565(1) . ?
Pd1 P1 2.3734(4) 2_756 ?
Pd1 P1 2.3734(4) . ?
Pd1 HA 1.45(3) . ?
P2 C21 1.9254(16) . ?
P2 C17 1.9172(16) . ?
P2 C13 1.9148(15) . ?
P1 C1 1.9291(15) . ?
P1 C9 1.9031(16) . ?
P1 C5 1.9247(15) . ?
C21 C23 1.547(2) . ?
C21 C24 1.538(2) . ?
C21 C22 1.547(2) . ?
C1 C3 1.550(2) . ?
C1 C2 1.538(2) . ?
C1 C4 1.544(2) . ?
C9 C12 1.539(2) . ?
C9 C10 1.534(2) . ?
C9 C11 1.538(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.546(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C17 C20 1.539(2) . ?
C17 C19 1.534(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C5 C7 1.537(2) . ?
C5 C6 1.535(2) . ?
C5 C8 1.545(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C13 1.537(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C13 C16 1.538(2) . ?
C13 C14 1.539(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
Br2 Pd2 H 180.0 . . ?
P2 Pd2 Br2 101.137(10) . . ?
P2 Pd2 Br2 101.138(10) 2_655 . ?
P2 Pd2 P2 157.726(19) . 2_655 ?
P2 Pd2 H 78.863(10) . . ?
P2 Pd2 H 78.862(10) 2_655 . ?
Br1 Pd1 HA 180.0 . . ?
P1 Pd1 Br1 100.342(10) . . ?
P1 Pd1 Br1 100.339(10) 2_756 . ?
P1 Pd1 P1 159.319(19) 2_756 . ?
P1 Pd1 HA 79.661(10) 2_756 . ?
P1 Pd1 HA 79.658(10) . . ?
C21 P2 Pd2 110.99(5) . . ?
C17 P2 Pd2 107.76(5) . . ?
C17 P2 C21 107.62(7) . . ?
C13 P2 Pd2 114.88(5) . . ?
C13 P2 C21 106.64(7) . . ?
C13 P2 C17 108.72(7) . . ?
C1 P1 Pd1 110.84(5) . . ?
C9 P1 Pd1 113.54(5) . . ?
C9 P1 C1 107.15(7) . . ?
C9 P1 C5 108.68(7) . . ?
C5 P1 Pd1 108.70(5) . . ?
C5 P1 C1 107.76(7) . . ?
C23 C21 P2 110.62(11) . . ?
C24 C21 P2 109.22(10) . . ?
C24 C21 C23 105.66(13) . . ?
C24 C21 C22 108.29(14) . . ?
C22 C21 P2 115.76(11) . . ?
C22 C21 C23 106.78(13) . . ?
C3 C1 P1 112.09(10) . . ?
C2 C1 P1 107.38(11) . . ?
C2 C1 C3 105.57(13) . . ?
C2 C1 C4 109.05(13) . . ?
C4 C1 P1 116.17(11) . . ?
C4 C1 C3 106.07(13) . . ?
C12 C9 P1 109.13(11) . . ?
C10 C9 P1 115.65(10) . . ?
C10 C9 C12 109.35(13) . . ?
C10 C9 C11 107.75(13) . . ?
C11 C9 P1 109.03(11) . . ?
C11 C9 C12 105.44(13) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C17 P2 106.97(11) . . ?
C20 C17 P2 110.83(11) . . ?
C20 C17 C18 106.14(13) . . ?
C19 C17 P2 116.09(11) . . ?
C19 C17 C18 109.14(13) . . ?
C19 C17 C20 107.24(13) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C5 P1 115.89(11) . . ?
C7 C5 C8 109.23(13) . . ?
C6 C5 P1 111.02(10) . . ?
C6 C5 C7 107.07(13) . . ?
C6 C5 C8 106.00(13) . . ?
C8 C5 P1 107.21(11) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C15 C13 P2 109.35(10) . . ?
C15 C13 C16 105.31(14) . . ?
C15 C13 C14 108.34(13) . . ?
C16 C13 P2 109.55(11) . . ?
C16 C13 C14 108.30(13) . . ?
C14 C13 P2 115.49(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.693

# start Validation Reply Form
_vrf_PLAT412_2016_04_25c1        
;
PROBLEM: Short Intra XH3 .. XHn Ha .. H3A .. 1.88 Ang.
RESPONSE: The Pd1-HA distance is not well determined
;
####################################################################### 
# 
# 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_34
_database_code_depnum_ccdc_archive 'CCDC 1504905'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_audit_creation_date             2016-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H110 N4 P4 Pd3'
_chemical_formula_sum            'C52 H110 N4 P4 Pd3'
_chemical_formula_weight         1234.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H55P2NPd
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1372(2)
_cell_length_b                   16.2799(2)
_cell_length_c                   16.5783(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.126(2)
_cell_angle_gamma                90
_cell_volume                     3075.74(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12556
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.4970
_cell_measurement_theta_min      1.7900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 -2 7 0.0473
-9 -19 10 0.0640
-13 4 -7 0.0455
2 -9 -21 0.0476
1 16 -16 0.0279
-2 -16 17 0.0514
-13 -9 18 0.0466
13 15 -3 0.0691
11 -14 -15 0.0730
-3 10 21 0.0413
-15 10 1 0.0541
17 -3 -5 0.0493
1 -21 9 0.0591
-1 21 -8 0.0459

_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-17.0118 -2.1393 7.2677 0.0277 0.5611 -0.8259
-8.8615 -19.0939 10.0337 -0.0179 1.0151 -0.0166
-13.1732 3.9319 -6.7318 -0.4061 0.0752 -0.8936
1.8070 -8.9215 -21.0191 -1.0035 0.0055 0.0160
0.7575 16.0570 -15.8910 -0.3934 -0.7962 -0.4511
-1.7519 -16.0670 16.9056 0.4217 0.8325 0.4078
-12.8336 -9.1460 18.1306 0.4287 0.8557 -0.3290
12.9816 15.0997 -3.1441 0.3006 -0.8781 0.4058
10.9492 -13.8780 -15.2193 -0.7109 0.0474 0.6917
-2.8170 9.9146 21.0417 1.0064 -0.0175 -0.0910
-15.1174 9.8935 1.3101 0.0018 0.0109 -1.0179
17.0550 -2.8670 -5.2985 -0.0265 -0.3579 0.9463
1.1941 -21.0217 8.8513 0.0441 0.8377 0.5692
-1.1826 21.0186 -7.8542 -0.0021 -0.8250 -0.5565

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25060
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.787
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 113.00   1.00   20.00    --   18.69  19.00 150.00  188
  2  ω    -81.00 -34.00   1.00   20.00    --   18.69 178.00-180.00   47
  3  ω    -82.00 -35.00   1.00   20.00    --   18.69-178.00 -30.00   47
  4  ω   -121.00 -35.00   1.00   20.00    --  -19.62-178.00  30.00   86
  5  ω    -32.00  23.00   1.00   20.00    --  -19.62 -88.00-123.00   55
  6  ω    -63.00 -45.00   1.00   20.00    --  -19.62  77.00  30.00   18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0142526000
_diffrn_orient_matrix_UB_12      0.0163998000
_diffrn_orient_matrix_UB_13      0.0420074000
_diffrn_orient_matrix_UB_21      -0.0229711000
_diffrn_orient_matrix_UB_22      -0.0357140000
_diffrn_orient_matrix_UB_23      0.0129229000
_diffrn_orient_matrix_UB_31      0.0560637000
_diffrn_orient_matrix_UB_32      -0.0188180000
_diffrn_orient_matrix_UB_33      0.0120473000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5464
_reflns_number_total             6204
_reflns_odcompleteness_completeness 98.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.069
_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)+(0.0199P)²+1.9490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C3E(H3EA,H3EB,H3EC), C3B(H3BA,H3BB,H3BC), C3C(H3CA,H3CB,H3CC), C2C(H2CA,H2CB,
 H2CC), C4E(H4EA,H4EB,H4EC), C2E(H2EA,H2EB,H2EC), C2B(H2BA,H2BB,H2BC), C2F(H2FA,
 H2FB,H2FC), C4F(H4FA,H4FB,H4FC), C2A(H2AA,H2AB,H2AC), C4A(H4AA,H4AB,H4AC),
 C4C(H4CA,H4CB,H4CC), C2D(H2DA,H2DB,H2DC), C4B(H4BA,H4BB,H4BC), C4D(H4DA,H4DB,
 H4DC), C3F(H3FA,H3FB,H3FC), C3D(H3DA,H3DB,H3DC), C3A(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.0000 0.5000 0.5000 0.01116(7) Uani 1 2 d S T P . .
Pd2 Pd 0.23463(2) 0.71937(2) 0.72610(2) 0.00966(6) Uani 1 1 d . . . . .
P1 P 0.08049(5) 0.81002(3) 0.72019(4) 0.01052(13) Uani 1 1 d . . . . .
P2 P 0.42308(5) 0.66040(3) 0.76681(4) 0.01064(13) Uani 1 1 d . . . . .
N2 N 0.14156(16) 0.63187(12) 0.63363(13) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.09040(18) 0.58379(14) 0.58423(16) 0.0125(5) Uani 1 1 d . . . . .
N1 N 0.22793(18) 0.39382(13) 0.53068(16) 0.0273(6) Uani 1 1 d . . . . .
C3E C 0.5074(2) 0.76493(15) 0.91644(17) 0.0193(6) Uani 1 1 d . . . . .
H3EA H 0.4312 0.7899 0.8944 0.029 Uiso 1 1 calc GR . . . .
H3EB H 0.5640 0.8051 0.9475 0.029 Uiso 1 1 calc GR . . . .
H3EC H 0.5057 0.7206 0.9542 0.029 Uiso 1 1 calc GR . . . .
C1B C 0.1330(2) 0.89701(14) 0.80195(16) 0.0154(5) Uani 1 1 d . . . . .
C1E C 0.54157(19) 0.73133(14) 0.84109(16) 0.0135(5) Uani 1 1 d . . . . .
C1C C -0.0349(2) 0.74813(14) 0.74894(17) 0.0151(5) Uani 1 1 d . . . . .
C1 C 0.1462(2) 0.43244(14) 0.52102(17) 0.0167(5) Uani 1 1 d . . . . .
C3B C 0.0431(2) 0.96647(14) 0.79269(18) 0.0198(6) Uani 1 1 d . . . . .
H3BA H 0.0306 0.9953 0.7398 0.030 Uiso 1 1 calc GR . . . .
H3BB H 0.0724 1.0039 0.8400 0.030 Uiso 1 1 calc GR . . . .
H3BC H -0.0298 0.9434 0.7925 0.030 Uiso 1 1 calc GR . . . .
C3C C 0.0320(2) 0.68521(15) 0.81835(17) 0.0195(6) Uani 1 1 d . . . . .
H3CA H 0.0802 0.6513 0.7966 0.029 Uiso 1 1 calc GR . . . .
H3CB H -0.0232 0.6514 0.8329 0.029 Uiso 1 1 calc GR . . . .
H3CC H 0.0807 0.7138 0.8686 0.029 Uiso 1 1 calc GR . . . .
C1F C 0.4597(2) 0.64333(15) 0.66459(16) 0.0158(5) Uani 1 1 d . . . . .
C2C C -0.1195(2) 0.79749(15) 0.78110(18) 0.0209(6) Uani 1 1 d . . . . .
H2CA H -0.0761 0.8243 0.8341 0.031 Uiso 1 1 calc GR . . . .
H2CB H -0.1762 0.7610 0.7903 0.031 Uiso 1 1 calc GR . . . .
H2CC H -0.1591 0.8380 0.7390 0.031 Uiso 1 1 calc GR . . . .
C4E C 0.5514(2) 0.80745(14) 0.78895(17) 0.0177(6) Uani 1 1 d . . . . .
H4EA H 0.5846 0.7918 0.7464 0.027 Uiso 1 1 calc GR . . . .
H4EB H 0.6009 0.8476 0.8268 0.027 Uiso 1 1 calc GR . . . .
H4EC H 0.4748 0.8304 0.7612 0.027 Uiso 1 1 calc GR . . . .
C2E C 0.66358(19) 0.69175(15) 0.88250(17) 0.0184(6) Uani 1 1 d . . . . .
H2EA H 0.6600 0.6510 0.9234 0.028 Uiso 1 1 calc GR . . . .
H2EB H 0.7195 0.7333 0.9112 0.028 Uiso 1 1 calc GR . . . .
H2EC H 0.6871 0.6664 0.8387 0.028 Uiso 1 1 calc GR . . . .
C2B C 0.2448(2) 0.93843(15) 0.79760(18) 0.0215(6) Uani 1 1 d . . . . .
H2BA H 0.3036 0.8974 0.8025 0.032 Uiso 1 1 calc GR . . . .
H2BB H 0.2735 0.9771 0.8439 0.032 Uiso 1 1 calc GR . . . .
H2BC H 0.2271 0.9666 0.7437 0.032 Uiso 1 1 calc GR . . . .
C2F C 0.4019(2) 0.56474(15) 0.61770(17) 0.0204(6) Uani 1 1 d . . . . .
H2FA H 0.4368 0.5177 0.6519 0.031 Uiso 1 1 calc GR . . . .
H2FB H 0.4135 0.5614 0.5633 0.031 Uiso 1 1 calc GR . . . .
H2FC H 0.3194 0.5659 0.6085 0.031 Uiso 1 1 calc GR . . . .
C1A C 0.0095(2) 0.85787(14) 0.60943(17) 0.0171(5) Uani 1 1 d . . . . .
C4F C 0.4041(2) 0.71525(15) 0.60327(17) 0.0201(6) Uani 1 1 d . . . . .
H4FA H 0.3209 0.7158 0.5913 0.030 Uiso 1 1 calc GR . . . .
H4FB H 0.4196 0.7084 0.5506 0.030 Uiso 1 1 calc GR . . . .
H4FC H 0.4374 0.7662 0.6298 0.030 Uiso 1 1 calc GR . . . .
C2A C -0.0025(2) 0.79208(15) 0.54003(17) 0.0206(6) Uani 1 1 d . . . . .
H2AA H 0.0738 0.7713 0.5455 0.031 Uiso 1 1 calc GR . . . .
H2AB H -0.0381 0.8161 0.4842 0.031 Uiso 1 1 calc GR . . . .
H2AC H -0.0507 0.7479 0.5472 0.031 Uiso 1 1 calc GR . . . .
C4A C -0.1115(2) 0.89788(16) 0.59283(18) 0.0235(6) Uani 1 1 d . . . . .
H4AA H -0.1667 0.8566 0.5954 0.035 Uiso 1 1 calc GR . . . .
H4AB H -0.1379 0.9230 0.5370 0.035 Uiso 1 1 calc GR . . . .
H4AC H -0.1051 0.9389 0.6358 0.035 Uiso 1 1 calc GR . . . .
C4C C -0.1091(2) 0.69670(15) 0.67131(17) 0.0181(6) Uani 1 1 d . . . . .
H4CA H -0.1591 0.7324 0.6280 0.027 Uiso 1 1 calc GR . . . .
H4CB H -0.1562 0.6584 0.6893 0.027 Uiso 1 1 calc GR . . . .
H4CC H -0.0581 0.6672 0.6482 0.027 Uiso 1 1 calc GR . . . .
C1D C 0.4273(2) 0.55831(14) 0.82370(17) 0.0175(5) Uani 1 1 d . . . . .
C2D C 0.3157(2) 0.50855(14) 0.77642(18) 0.0210(6) Uani 1 1 d . . . . .
H2DA H 0.2477 0.5405 0.7728 0.032 Uiso 1 1 calc GR . . . .
H2DB H 0.3157 0.4587 0.8074 0.032 Uiso 1 1 calc GR . . . .
H2DC H 0.3141 0.4954 0.7196 0.032 Uiso 1 1 calc GR . . . .
C4B C 0.1670(2) 0.86080(15) 0.89310(16) 0.0191(6) Uani 1 1 d . . . . .
H4BA H 0.0980 0.8406 0.9023 0.029 Uiso 1 1 calc GR . . . .
H4BB H 0.2027 0.9027 0.9346 0.029 Uiso 1 1 calc GR . . . .
H4BC H 0.2215 0.8165 0.8992 0.029 Uiso 1 1 calc GR . . . .
C4D C 0.5354(2) 0.50431(15) 0.83419(19) 0.0249(6) Uani 1 1 d . . . . .
H4DA H 0.5378 0.4903 0.7786 0.037 Uiso 1 1 calc GR . . . .
H4DB H 0.5306 0.4550 0.8646 0.037 Uiso 1 1 calc GR . . . .
H4DC H 0.6053 0.5339 0.8660 0.037 Uiso 1 1 calc GR . . . .
C3F C 0.5907(2) 0.63789(16) 0.67638(18) 0.0212(6) Uani 1 1 d . . . . .
H3FA H 0.6283 0.6890 0.6986 0.032 Uiso 1 1 calc GR . . . .
H3FB H 0.5992 0.6268 0.6220 0.032 Uiso 1 1 calc GR . . . .
H3FC H 0.6263 0.5945 0.7159 0.032 Uiso 1 1 calc GR . . . .
C3D C 0.4217(2) 0.57620(16) 0.91340(18) 0.0252(6) Uani 1 1 d . . . . .
H3DA H 0.4951 0.5990 0.9494 0.038 Uiso 1 1 calc GR . . . .
H3DB H 0.4069 0.5261 0.9384 0.038 Uiso 1 1 calc GR . . . .
H3DC H 0.3598 0.6146 0.9084 0.038 Uiso 1 1 calc GR . . . .
C3A C 0.0932(2) 0.92286(16) 0.59507(19) 0.0258(6) Uani 1 1 d . . . . .
H3AA H 0.0937 0.9705 0.6294 0.039 Uiso 1 1 calc GR . . . .
H3AB H 0.0669 0.9381 0.5355 0.039 Uiso 1 1 calc GR . . . .
H3AC H 0.1710 0.9005 0.6114 0.039 Uiso 1 1 calc GR . . . .
H H 0.299(2) 0.7769(16) 0.7897(18) 0.030(8) Uiso 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
Pd1 C2 1.990(2) 3_566 ?
Pd1 C2 1.990(2) . ?
Pd1 C1 2.013(2) 3_566 ?
Pd1 C1 2.013(2) . ?
Pd2 P1 2.3583(6) . ?
Pd2 P2 2.3550(6) . ?
Pd2 N2 2.113(2) . ?
Pd2 H 1.43(3) . ?
P1 C1B 1.912(2) . ?
P1 C1C 1.914(2) . ?
P1 C1A 1.906(3) . ?
P2 C1E 1.923(2) . ?
P2 C1F 1.914(3) . ?
P2 C1D 1.903(2) . ?
N2 C2 1.149(3) . ?
N1 C1 1.139(3) . ?
C3E H3EA 0.9600 . ?
C3E H3EB 0.9600 . ?
C3E H3EC 0.9600 . ?
C3E C1E 1.545(4) . ?
C1B C3B 1.542(3) . ?
C1B C2B 1.539(3) . ?
C1B C4B 1.540(4) . ?
C1E C4E 1.539(3) . ?
C1E C2E 1.543(3) . ?
C1C C3C 1.546(3) . ?
C1C C2C 1.537(3) . ?
C1C C4C 1.539(3) . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C3C H3CA 0.9600 . ?
C3C H3CB 0.9600 . ?
C3C H3CC 0.9600 . ?
C1F C2F 1.536(3) . ?
C1F C4F 1.545(3) . ?
C1F C3F 1.536(3) . ?
C2C H2CA 0.9600 . ?
C2C H2CB 0.9600 . ?
C2C H2CC 0.9600 . ?
C4E H4EA 0.9600 . ?
C4E H4EB 0.9600 . ?
C4E H4EC 0.9600 . ?
C2E H2EA 0.9600 . ?
C2E H2EB 0.9600 . ?
C2E H2EC 0.9600 . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C2F H2FA 0.9600 . ?
C2F H2FB 0.9600 . ?
C2F H2FC 0.9600 . ?
C1A C2A 1.542(3) . ?
C1A C4A 1.542(3) . ?
C1A C3A 1.540(3) . ?
C4F H4FA 0.9600 . ?
C4F H4FB 0.9600 . ?
C4F H4FC 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4C H4CA 0.9600 . ?
C4C H4CB 0.9600 . ?
C4C H4CC 0.9600 . ?
C1D C2D 1.542(3) . ?
C1D C4D 1.539(3) . ?
C1D C3D 1.540(4) . ?
C2D H2DA 0.9600 . ?
C2D H2DB 0.9600 . ?
C2D H2DC 0.9600 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C4D H4DA 0.9600 . ?
C4D H4DB 0.9600 . ?
C4D H4DC 0.9600 . ?
C3F H3FA 0.9600 . ?
C3F H3FB 0.9600 . ?
C3F H3FC 0.9600 . ?
C3D H3DA 0.9600 . ?
C3D H3DB 0.9600 . ?
C3D H3DC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pd1 C2 180.0 3_566 . ?
C2 Pd1 C1 89.27(9) . 3_566 ?
C2 Pd1 C1 90.73(9) 3_566 3_566 ?
C2 Pd1 C1 89.27(9) 3_566 . ?
C2 Pd1 C1 90.73(9) . . ?
C1 Pd1 C1 180.0 . 3_566 ?
P1 Pd2 H 81.2(10) . . ?
P2 Pd2 P1 160.97(2) . . ?
P2 Pd2 H 79.8(10) . . ?
N2 Pd2 P1 99.98(5) . . ?
N2 Pd2 P2 99.04(5) . . ?
N2 Pd2 H 178.6(11) . . ?
C1B P1 Pd2 111.59(7) . . ?
C1B P1 C1C 107.90(11) . . ?
C1C P1 Pd2 107.36(7) . . ?
C1A P1 Pd2 112.64(8) . . ?
C1A P1 C1B 108.08(11) . . ?
C1A P1 C1C 109.15(11) . . ?
C1E P2 Pd2 112.16(7) . . ?
C1F P2 Pd2 107.68(7) . . ?
C1F P2 C1E 107.69(11) . . ?
C1D P2 Pd2 110.86(8) . . ?
C1D P2 C1E 108.68(11) . . ?
C1D P2 C1F 109.70(11) . . ?
C2 N2 Pd2 179.0(2) . . ?
N2 C2 Pd1 178.9(2) . . ?
H3EA C3E H3EB 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C1E C3E H3EA 109.5 . . ?
C1E C3E H3EB 109.5 . . ?
C1E C3E H3EC 109.5 . . ?
C3B C1B P1 114.88(16) . . ?
C2B C1B P1 112.06(17) . . ?
C2B C1B C3B 106.22(19) . . ?
C2B C1B C4B 105.7(2) . . ?
C4B C1B P1 108.88(16) . . ?
C4B C1B C3B 108.7(2) . . ?
C3E C1E P2 112.37(16) . . ?
C4E C1E P2 108.02(16) . . ?
C4E C1E C3E 105.26(19) . . ?
C4E C1E C2E 109.76(19) . . ?
C2E C1E P2 115.21(16) . . ?
C2E C1E C3E 105.8(2) . . ?
C3C C1C P1 106.97(15) . . ?
C2C C1C P1 116.41(16) . . ?
C2C C1C C3C 109.3(2) . . ?
C2C C1C C4C 107.83(19) . . ?
C4C C1C P1 110.21(17) . . ?
C4C C1C C3C 105.55(19) . . ?
N1 C1 Pd1 178.2(2) . . ?
C1B C3B H3BA 109.5 . . ?
C1B C3B H3BB 109.5 . . ?
C1B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C1C C3C H3CA 109.5 . . ?
C1C C3C H3CB 109.5 . . ?
C1C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C2F C1F P2 111.38(17) . . ?
C2F C1F C4F 106.2(2) . . ?
C2F C1F C3F 106.77(19) . . ?
C4F C1F P2 106.91(16) . . ?
C3F C1F P2 116.16(17) . . ?
C3F C1F C4F 109.0(2) . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C1E C4E H4EA 109.5 . . ?
C1E C4E H4EB 109.5 . . ?
C1E C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C1E C2E H2EA 109.5 . . ?
C1E C2E H2EB 109.5 . . ?
C1E C2E H2EC 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C1F C2F H2FA 109.5 . . ?
C1F C2F H2FB 109.5 . . ?
C1F C2F H2FC 109.5 . . ?
H2FA C2F H2FB 109.5 . . ?
H2FA C2F H2FC 109.5 . . ?
H2FB C2F H2FC 109.5 . . ?
C2A C1A P1 109.30(16) . . ?
C2A C1A C4A 108.7(2) . . ?
C4A C1A P1 115.57(18) . . ?
C3A C1A P1 109.03(17) . . ?
C3A C1A C2A 105.1(2) . . ?
C3A C1A C4A 108.7(2) . . ?
C1F C4F H4FA 109.5 . . ?
C1F C4F H4FB 109.5 . . ?
C1F C4F H4FC 109.5 . . ?
H4FA C4F H4FB 109.5 . . ?
H4FA C4F H4FC 109.5 . . ?
H4FB C4F H4FC 109.5 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C1C C4C H4CA 109.5 . . ?
C1C C4C H4CB 109.5 . . ?
C1C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C2D C1D P2 109.74(16) . . ?
C4D C1D P2 115.57(18) . . ?
C4D C1D C2D 108.9(2) . . ?
C4D C1D C3D 108.5(2) . . ?
C3D C1D P2 108.11(17) . . ?
C3D C1D C2D 105.5(2) . . ?
C1D C2D H2DA 109.5 . . ?
C1D C2D H2DB 109.5 . . ?
C1D C2D H2DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C1B C4B H4BA 109.5 . . ?
C1B C4B H4BB 109.5 . . ?
C1B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C1D C4D H4DA 109.5 . . ?
C1D C4D H4DB 109.5 . . ?
C1D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C1F C3F H3FA 109.5 . . ?
C1F C3F H3FB 109.5 . . ?
C1F C3F H3FC 109.5 . . ?
H3FA C3F H3FB 109.5 . . ?
H3FA C3F H3FC 109.5 . . ?
H3FB C3F H3FC 109.5 . . ?
C1D C3D H3DA 109.5 . . ?
C1D C3D H3DB 109.5 . . ?
C1D C3D H3DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.832
_oxdiff_exptl_absorpt_empirical_full_min 0.766
####################################################################### 
# 
# 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_33
_database_code_depnum_ccdc_archive 'CCDC 1504906'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_audit_creation_date             2016-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H54 N P2 Pd'
_chemical_formula_sum            'C25 H54 N P2 Pd'
_chemical_formula_weight         537.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         PdP2NC20H20
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6035(3)
_cell_length_b                   17.2591(4)
_cell_length_c                   25.6455(5)
_cell_angle_alpha                90.2601(18)
_cell_angle_beta                 90.0672(18)
_cell_angle_gamma                90.8113(19)
_cell_volume                     5577.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18942
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      28.2410
_cell_measurement_theta_min      1.7840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2296
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58488
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.588
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  69.00   1.00   90.00    --   18.69 -99.00 -30.00   89
  2  ω    -20.00  69.00   1.00   90.00    --   18.69 -99.00 120.00   89
  3  ω    -73.00  60.00   1.00   90.00    --   18.69 -57.00 -60.00  133
  4  ω    -73.00  60.00   1.00   90.00    --   18.69 -57.00-150.00  133
  5  ω    -23.00  45.00   1.00   90.00    --   18.69  57.00-120.00   68
  6  ω     35.00  76.00   1.00   90.00    --  -19.62 178.00  90.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370517000
_diffrn_orient_matrix_UB_12      0.0274919000
_diffrn_orient_matrix_UB_13      0.0090926000
_diffrn_orient_matrix_UB_21      -0.0316792000
_diffrn_orient_matrix_UB_22      -0.0303913000
_diffrn_orient_matrix_UB_23      0.0105322000
_diffrn_orient_matrix_UB_31      0.0281331000
_diffrn_orient_matrix_UB_32      0.0031499000
_diffrn_orient_matrix_UB_33      0.0239034000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16991
_reflns_number_total             22646
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.874
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         22646
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.124
_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)+(0.0314P)²+22.0524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N02U-C00E = N00S-C00D = N01U-C00I = N02W-C00G
 1.14 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Pd04) = Uanis(Pd)
Uanis(Pd01) = Uanis(Pd1)
Uanis(Pd02) = Uanis(Pd2)
Uanis(Pd03) = Uanis(Pd3)
4. Others
 Sof(Pd)=1-FVAR(1)
 Sof(Pd04)=FVAR(1)
 Sof(Pd1)=1-FVAR(2)
 Sof(Pd01)=FVAR(2)
 Sof(Pd2)=1-FVAR(3)
 Sof(Pd02)=FVAR(3)
 Sof(Pd3)=1-FVAR(4)
 Sof(Pd03)=FVAR(4)
5.a Idealised Me refined as rotating group:
 C00K(H00G,H00H,H00I), C00P(H00S,H00T,H00U), C00Q(H00J,H00K,H00L), C00U(H00A,
 H00B,H00C), C00V(H00M,H00N,H00O), C00W(H00D,H00E,H00F), C00Z(H00P,H00Q,H00R),
 C014(H01J,H01K,H01L), C016(H01M,H01N,H01O), C017(H2CA,H,HA), C018(H5AA,HB,HC),
 C01D(H01P,H01Q,H01R), C01E(H01S,H01T,H01U), C01F(H6AA,HD,HE), C01G(H3CA,HF,HG),
  C01H(H01A,H01B,H01C), C01I(H01D,H01E,H01F), C01J(H7AA,HH,HI), C01K(H8AA,HJ,
 HK), C01L(H4CA,HL,HM), C01M(H9AA,HN,HO), C01N(H0BA,HP,HQ), C01O(H5CA,HR,HS),
 C01P(H01V,H01W,H01X), C01Q(H01Y,HT,HU), C01R(H01Z,HV,HW), C01S(H01,HX,HY),
 C01T(H6CA,HZ,H4DA), C01W(H1BA,H5DA,H6DA), C01X(H01G,H01H,H01I), C01Z(H2BA,H7DA,
 H8DA), C020(H3BA,H9DA,H0EA), C023(H02A,H02B,H02C), C024(H4BA,H1EA,H2EA),
 C025(H02D,H02E,H02F), C026(H0AA,H3EA,H4EA), C027(H5BA,H5EA,H6EA), C028(H02G,
 H02H,H02I), C029(H6BA,H7EA,H8EA), C02A(H7CA,H9EA,H0FA), C02B(H1AA,H1FA,H2FA),
 C02C(H8CA,H3FA,H4FA), C02D(H02J,H02K,H02L), C02E(H2AA,H5FA,H6FA), C02F(H7BA,
 H7FA,H8FA), C02G(H8BA,H9FA,H0GA), C02H(H9CA,H1GA,H2GA), C02I(H02M,H02N,H02O),
 C02J(H9BA,H3GA,H4GA), C02K(H0CA,H5GA,H6GA), C02L(H1CA,H7GA,H8GA), C02M(H02P,
 H02Q,H02R), C02N(H0DA,H9GA,H0HA), C02O(H02S,H02T,H02U), C02P(H02V,H02W,H02X),
 C02Q(H1DA,H1HA,H2HA), C02R(H2DA,H3HA,H4HA), C02S(H02Y,H5HA,H6HA), C02T(H3AA,
 H7HA,H8HA), C02V(H02Z,H9HA,H0IA), C02X(H3DA,H1IA,H2IA), C02Y(H4AA,H3IA,H4IA),
 C02Z(H02,H5IA,H6IA), C030(H03M,H03N,H03O), C031(H03J,H03K,H03L), C032(H03G,
 H03H,H03I), C033(H03A,H03B,H03C), C034(H03P,H03Q,H03R), C035(H03D,H03E,H03F),
 C036(H03S,H03T,H03U), C037(H03V,H03W,H03X), C038(H03Y,H7IA,H8IA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.86660(3) 0.14025(3) 0.88238(2) 0.01560(13) Uani 0.9777(15) 1 d . . P
A 1
Pd02 Pd 0.12641(3) 0.89187(3) 0.63127(2) 0.01612(13) Uani 0.9817(15) 1 d . . P
B 1
Pd03 Pd 0.36526(3) 0.63148(3) 0.86620(2) 0.01514(13) Uani 0.9704(16) 1 d . . P
C 1
Pd04 Pd 0.39287(3) 0.61656(3) 0.38002(2) 0.01612(12) Uani 0.9388(10) 1 d . . P
D 1
P005 P 1.05224(9) 0.13534(7) 0.87870(5) 0.0139(2) Uani 1 1 d . . . . .
P006 P 0.54824(9) 0.60609(7) 0.86389(5) 0.0148(3) Uani 1 1 d . . . . .
P007 P 0.31313(9) 0.88668(7) 0.63651(5) 0.0131(2) Uani 1 1 d . . . . .
P008 P 0.57631(10) 0.63798(7) 0.38495(5) 0.0154(3) Uani 1 1 d . . . . .
P009 P 0.21019(10) 0.64197(7) 0.38023(5) 0.0161(3) Uani 1 1 d . . . . .
P00A P -0.05461(9) 0.85633(7) 0.62917(5) 0.0136(2) Uani 1 1 d . . . . .
P00B P 0.68600(9) 0.10568(7) 0.88506(5) 0.0144(3) Uani 1 1 d . . . . .
P00C P 0.18184(9) 0.61030(7) 0.87126(5) 0.0145(3) Uani 1 1 d . . . . .
C00D C 0.3845(4) 0.4940(3) 0.3708(2) 0.0310(13) Uiso 1 1 d D . . . .
C00E C 0.8517(5) 0.2630(3) 0.8761(2) 0.0366(14) Uiso 1 1 d D . . A 1
C00F C -0.0776(4) 0.7463(3) 0.6266(2) 0.0209(11) Uani 1 1 d . . . . .
C00G C 0.1102(5) 1.0150(3) 0.6340(2) 0.0364(14) Uiso 1 1 d D . . . .
C00H C 1.0932(4) 0.1729(3) 0.81163(19) 0.0200(10) Uani 1 1 d . . . . .
C00I C 0.3748(4) 0.7559(3) 0.8632(2) 0.0254(11) Uiso 1 1 d D . . . .
C00J C 0.3508(4) 0.9245(3) 0.70432(19) 0.0203(11) Uani 1 1 d . . . . .
C00K C -0.1926(4) 0.7184(3) 0.6329(2) 0.0288(12) Uani 1 1 d . . . . .
H00G H -0.2169 0.7308 0.6674 0.043 Uiso 1 1 calc GR . . . .
H00H H -0.1967 0.6634 0.6276 0.043 Uiso 1 1 calc GR . . . .
H00I H -0.2365 0.7437 0.6077 0.043 Uiso 1 1 calc GR . . . .
C00L C 1.1027(4) 0.0311(3) 0.8845(2) 0.0231(11) Uani 1 1 d . . . . .
C00M C -0.1305(4) 0.8936(3) 0.6880(2) 0.0242(11) Uani 1 1 d . . . . .
C00N C 0.6061(4) 0.6662(3) 0.4557(2) 0.0241(11) Uani 1 1 d . . . . .
C00O C 0.3621(4) 0.7823(3) 0.6311(2) 0.0213(11) Uani 1 1 d . . . . .
C00P C 0.7214(4) 0.6591(3) 0.4737(2) 0.0288(13) Uani 1 1 d . . . . .
H00S H 0.7440 0.6066 0.4691 0.043 Uiso 1 1 calc GR . . . .
H00T H 0.7267 0.6731 0.5099 0.043 Uiso 1 1 calc GR . . . .
H00U H 0.7659 0.6931 0.4535 0.043 Uiso 1 1 calc GR . . . .
C00Q C -0.2191(4) 0.8636(3) 0.5483(2) 0.0274(12) Uani 1 1 d . . . . .
H00J H -0.2089 0.8102 0.5393 0.041 Uiso 1 1 calc GR . . . .
H00K H -0.2431 0.8912 0.5182 0.041 Uiso 1 1 calc GR . . . .
H00L H -0.2711 0.8672 0.5755 0.041 Uiso 1 1 calc GR . . . .
C00R C 0.6183(4) 0.6464(3) 0.9244(2) 0.0263(12) Uani 1 1 d . . . . .
N00S N 0.3817(5) 0.4299(3) 0.3673(2) 0.0597(17) Uiso 1 1 d D . . . .
C00T C 0.6621(4) -0.0042(3) 0.8870(2) 0.0240(11) Uani 1 1 d . . . . .
C00U C 1.0621(5) -0.0153(3) 0.8369(2) 0.0357(15) Uani 1 1 d . . . . .
H00A H 0.9881 -0.0055 0.8317 0.054 Uiso 1 1 calc GR . . . .
H00B H 1.0720 -0.0696 0.8428 0.054 Uiso 1 1 calc GR . . . .
H00C H 1.1010 0.0004 0.8064 0.054 Uiso 1 1 calc GR . . . .
C00V C -0.2516(4) 0.8934(4) 0.6828(2) 0.0322(13) Uani 1 1 d . . . . .
H00M H -0.2719 0.9302 0.6568 0.048 Uiso 1 1 calc GR . . . .
H00N H -0.2826 0.9073 0.7157 0.048 Uiso 1 1 calc GR . . . .
H00O H -0.2762 0.8426 0.6728 0.048 Uiso 1 1 calc GR . . . .
C00W C 0.5226(4) 0.1168(3) 0.9656(2) 0.0315(13) Uani 1 1 d . . . . .
H00D H 0.4705 0.1231 0.9387 0.047 Uiso 1 1 calc GR . . . .
H00E H 0.5009 0.1441 0.9964 0.047 Uiso 1 1 calc GR . . . .
H00F H 0.5294 0.0627 0.9734 0.047 Uiso 1 1 calc GR . . . .
C00X C 0.6088(4) 0.6538(3) 0.8033(2) 0.0225(11) Uani 1 1 d . . . . .
C00Y C 0.1795(5) 0.7505(3) 0.3844(2) 0.0309(13) Uani 1 1 d . . . . .
C00Z C 0.3212(5) 0.7359(3) 0.6779(2) 0.0341(14) Uani 1 1 d . . . . .
H00P H 0.3546 0.7549 0.7091 0.051 Uiso 1 1 calc GR . . . .
H00Q H 0.3375 0.6821 0.6731 0.051 Uiso 1 1 calc GR . . . .
H00R H 0.2457 0.7415 0.6807 0.051 Uiso 1 1 calc GR . . . .
C010 C 0.1430(4) 0.5918(3) 0.4376(2) 0.0286(12) Uani 1 1 d . . . . .
C011 C 0.3878(4) 0.9455(3) 0.5855(2) 0.0272(12) Uani 1 1 d . . . . .
C012 C 0.1528(4) 0.5805(3) 0.9421(2) 0.0256(12) Uani 1 1 d . . . . .
C013 C 0.1504(4) 0.6028(3) 0.3166(2) 0.0245(12) Uani 1 1 d . . . . .
C014 C 0.4575(4) 0.8982(3) 0.7261(2) 0.0311(13) Uani 1 1 d . . . . .
H01J H 0.4570 0.8427 0.7291 0.047 Uiso 1 1 calc GR . . . .
H01K H 0.4690 0.9211 0.7598 0.047 Uiso 1 1 calc GR . . . .
H01L H 0.5134 0.9141 0.7029 0.047 Uiso 1 1 calc GR . . . .
C015 C -0.1140(4) 0.8992(3) 0.5673(2) 0.0250(12) Uani 1 1 d . . . . .
C016 C -0.0372(5) 0.7164(3) 0.5733(2) 0.0314(13) Uani 1 1 d . . . . .
H01M H -0.0837 0.7335 0.5461 0.047 Uiso 1 1 calc GR . . . .
H01N H -0.0359 0.6608 0.5735 0.047 Uiso 1 1 calc GR . . . .
H01O H 0.0331 0.7365 0.5671 0.047 Uiso 1 1 calc GR . . . .
C017 C 0.6175(5) 0.5125(3) 0.3172(2) 0.0341(14) Uani 1 1 d . . . . .
H2CA H 0.5421 0.5044 0.3195 0.051 Uiso 1 1 calc GR . . . .
H H 0.6514 0.4638 0.3114 0.051 Uiso 1 1 calc GR . . . .
HA H 0.6333 0.5469 0.2889 0.051 Uiso 1 1 calc GR . . . .
C018 C 0.1419(5) 0.7395(3) 0.8075(2) 0.0347(14) Uani 1 1 d . . . . .
H5AA H 0.2177 0.7448 0.8094 0.052 Uiso 1 1 calc GR . . . .
HB H 0.1111 0.7898 0.8037 0.052 Uiso 1 1 calc GR . . . .
HC H 0.1229 0.7077 0.7781 0.052 Uiso 1 1 calc GR . . . .
C019 C 1.1223(4) 0.1960(3) 0.9312(2) 0.0272(12) Uani 1 1 d . . . . .
C01A C 0.1003(4) 0.7017(3) 0.8576(2) 0.0277(12) Uani 1 1 d . . . . .
C01B C 0.6093(4) 0.1431(3) 0.8261(2) 0.0311(13) Uani 1 1 d . . . . .
C01C C 0.5776(4) 0.4971(3) 0.8597(2) 0.0278(12) Uani 1 1 d . . . . .
C01D C 0.3484(5) 1.0129(3) 0.7058(2) 0.0350(14) Uani 1 1 d . . . . .
H01P H 0.4064 1.0335 0.6857 0.052 Uiso 1 1 calc GR . . . .
H01Q H 0.3548 1.0305 0.7412 0.052 Uiso 1 1 calc GR . . . .
H01R H 0.2826 1.0303 0.6914 0.052 Uiso 1 1 calc GR . . . .
C01E C -0.0102(5) 0.7045(3) 0.6675(3) 0.0363(15) Uani 1 1 d . . . . .
H01S H 0.0622 0.7219 0.6649 0.054 Uiso 1 1 calc GR . . . .
H01T H -0.0142 0.6496 0.6613 0.054 Uiso 1 1 calc GR . . . .
H01U H -0.0367 0.7158 0.7017 0.054 Uiso 1 1 calc GR . . . .
C01F C -0.0198(4) 0.6882(4) 0.8500(3) 0.0428(16) Uani 1 1 d . . . . .
H6AA H -0.0319 0.6565 0.8197 0.064 Uiso 1 1 calc GR . . . .
HD H -0.0539 0.7371 0.8456 0.064 Uiso 1 1 calc GR . . . .
HE H -0.0485 0.6626 0.8801 0.064 Uiso 1 1 calc GR . . . .
C01G C 0.5712(5) 0.7499(3) 0.4662(2) 0.0356(15) Uani 1 1 d . . . . .
H3CA H 0.6158 0.7851 0.4470 0.053 Uiso 1 1 calc GR . . . .
HF H 0.5773 0.7611 0.5028 0.053 Uiso 1 1 calc GR . . . .
HG H 0.4989 0.7558 0.4553 0.053 Uiso 1 1 calc GR . . . .
C01H C 1.0068(5) 0.1450(4) 0.7726(2) 0.0372(14) Uani 1 1 d . . . . .
H01A H 1.0055 0.0894 0.7712 0.056 Uiso 1 1 calc GR . . . .
H01B H 1.0225 0.1651 0.7386 0.056 Uiso 1 1 calc GR . . . .
H01C H 0.9388 0.1632 0.7837 0.056 Uiso 1 1 calc GR . . . .
C01I C 1.0537(5) -0.0086(3) 0.9327(2) 0.0310(13) Uani 1 1 d . . . . .
H01D H 1.0834 0.0142 0.9638 0.046 Uiso 1 1 calc GR . . . .
H01E H 1.0690 -0.0629 0.9318 0.046 Uiso 1 1 calc GR . . . .
H01F H 0.9783 -0.0017 0.9326 0.046 Uiso 1 1 calc GR . . . .
C01J C 0.5763(5) 0.7264(4) 0.9376(2) 0.0424(16) Uani 1 1 d . . . . .
H7AA H 0.5918 0.7612 0.9095 0.064 Uiso 1 1 calc GR . . . .
HH H 0.6096 0.7452 0.9689 0.064 Uiso 1 1 calc GR . . . .
HI H 0.5009 0.7231 0.9427 0.064 Uiso 1 1 calc GR . . . .
C01K C 0.2072(5) 0.4635(3) 0.8228(2) 0.0369(15) Uani 1 1 d . . . . .
H8AA H 0.2734 0.4814 0.8084 0.055 Uiso 1 1 calc GR . . . .
HJ H 0.1780 0.4231 0.8010 0.055 Uiso 1 1 calc GR . . . .
HK H 0.2190 0.4436 0.8572 0.055 Uiso 1 1 calc GR . . . .
C01L C 0.5459(5) 0.7853(3) 0.3390(3) 0.0463(18) Uani 1 1 d . . . . .
H4CA H 0.4807 0.7671 0.3235 0.070 Uiso 1 1 calc GR . . . .
HL H 0.5748 0.8270 0.3186 0.070 Uiso 1 1 calc GR . . . .
HM H 0.5324 0.8033 0.3738 0.070 Uiso 1 1 calc GR . . . .
C01M C 0.0392(4) 0.5881(3) 0.9604(2) 0.0328(13) Uani 1 1 d . . . . .
H9AA H 0.0166 0.6404 0.9555 0.049 Uiso 1 1 calc GR . . . .
HN H 0.0348 0.5751 0.9967 0.049 Uiso 1 1 calc GR . . . .
HO H -0.0057 0.5535 0.9406 0.049 Uiso 1 1 calc GR . . . .
C01N C 0.1867(5) 0.4962(3) 0.9502(2) 0.0369(14) Uani 1 1 d . . . . .
H0BA H 0.1388 0.4620 0.9318 0.055 Uiso 1 1 calc GR . . . .
HP H 0.1851 0.4843 0.9867 0.055 Uiso 1 1 calc GR . . . .
HQ H 0.2573 0.4896 0.9371 0.055 Uiso 1 1 calc GR . . . .
C01O C 0.5349(5) 0.6144(4) 0.4909(2) 0.0395(15) Uani 1 1 d . . . . .
H5CA H 0.4620 0.6203 0.4811 0.059 Uiso 1 1 calc GR . . . .
HR H 0.5442 0.6297 0.5266 0.059 Uiso 1 1 calc GR . . . .
HS H 0.5545 0.5612 0.4867 0.059 Uiso 1 1 calc GR . . . .
C01P C 0.2629(5) 0.8968(4) 0.7421(2) 0.0348(14) Uani 1 1 d . . . . .
H01V H 0.1966 0.9190 0.7321 0.052 Uiso 1 1 calc GR . . . .
H01W H 0.2806 0.9130 0.7769 0.052 Uiso 1 1 calc GR . . . .
H01X H 0.2571 0.8414 0.7407 0.052 Uiso 1 1 calc GR . . . .
C01Q C 0.4829(4) 0.7722(3) 0.6279(2) 0.0330(14) Uani 1 1 d . . . . .
H01Y H 0.5091 0.7952 0.5963 0.050 Uiso 1 1 calc GR . . . .
HT H 0.4990 0.7180 0.6280 0.050 Uiso 1 1 calc GR . . . .
HU H 0.5162 0.7970 0.6573 0.050 Uiso 1 1 calc GR . . . .
C01R C -0.1036(5) 0.8435(4) 0.7361(2) 0.0358(14) Uani 1 1 d . . . . .
H01Z H -0.1399 0.7944 0.7333 0.054 Uiso 1 1 calc GR . . . .
HV H -0.1257 0.8696 0.7673 0.054 Uiso 1 1 calc GR . . . .
HW H -0.0284 0.8354 0.7374 0.054 Uiso 1 1 calc GR . . . .
C01S C 0.3363(5) 1.0237(3) 0.5780(2) 0.0364(14) Uani 1 1 d . . . . .
H01 H 0.2637 1.0161 0.5675 0.055 Uiso 1 1 calc GR . . . .
HX H 0.3737 1.0521 0.5516 0.055 Uiso 1 1 calc GR . . . .
HY H 0.3388 1.0522 0.6102 0.055 Uiso 1 1 calc GR . . . .
C01T C 0.7786(4) 0.5626(4) 0.3619(3) 0.0422(16) Uani 1 1 d . . . . .
H6CA H 0.7911 0.5958 0.3325 0.063 Uiso 1 1 calc GR . . . .
HZ H 0.8131 0.5141 0.3564 0.063 Uiso 1 1 calc GR . . . .
H4DA H 0.8064 0.5869 0.3929 0.063 Uiso 1 1 calc GR . . . .
N01U N 0.3770(5) 0.8192(3) 0.8637(3) 0.0615(17) Uiso 1 1 d D . . . .
C01V C 0.6258(4) 0.7185(3) 0.3408(2) 0.0304(13) Uani 1 1 d . . . . .
C01W C 0.7385(4) 0.6496(4) 0.9216(3) 0.0448(18) Uani 1 1 d . . . . .
H1BA H 0.7645 0.5993 0.9126 0.067 Uiso 1 1 calc GR . . . .
H5DA H 0.7668 0.6653 0.9548 0.067 Uiso 1 1 calc GR . . . .
H6DA H 0.7601 0.6863 0.8955 0.067 Uiso 1 1 calc GR . . . .
C01X C 0.5479(5) -0.0323(3) 0.8827(2) 0.0353(14) Uani 1 1 d . . . . .
H01G H 0.5066 -0.0088 0.9098 0.053 Uiso 1 1 calc GR . . . .
H01H H 0.5451 -0.0876 0.8863 0.053 Uiso 1 1 calc GR . . . .
H01I H 0.5199 -0.0182 0.8493 0.053 Uiso 1 1 calc GR . . . .
C01Y C 0.6584(4) 0.5483(3) 0.3683(2) 0.0285(13) Uani 1 1 d . . . . .
C01Z C 0.1174(5) 0.7607(3) 0.9017(2) 0.0362(14) Uani 1 1 d . . . . .
H2BA H 0.0840 0.7419 0.9329 0.054 Uiso 1 1 calc GR . . . .
H7DA H 0.0868 0.8092 0.8921 0.054 Uiso 1 1 calc GR . . . .
H8DA H 0.1920 0.7680 0.9078 0.054 Uiso 1 1 calc GR . . . .
C020 C 0.6927(5) 0.4749(4) 0.8678(3) 0.0401(15) Uani 1 1 d . . . . .
H3BA H 0.7376 0.5062 0.8460 0.060 Uiso 1 1 calc GR . . . .
H9DA H 0.7013 0.4212 0.8590 0.060 Uiso 1 1 calc GR . . . .
H0EA H 0.7119 0.4831 0.9037 0.060 Uiso 1 1 calc GR . . . .
C021 C 0.1293(4) 0.5311(3) 0.8257(2) 0.0300(13) Uani 1 1 d . . . . .
C022 C 0.6291(4) 0.1492(3) 0.9471(2) 0.0304(13) Uani 1 1 d . . . . .
C023 C 0.4891(5) 0.1405(4) 0.8308(2) 0.0453(17) Uani 1 1 d . . . . .
H02A H 0.4664 0.0895 0.8409 0.068 Uiso 1 1 calc GR . . . .
H02B H 0.4579 0.1531 0.7978 0.068 Uiso 1 1 calc GR . . . .
H02C H 0.4671 0.1774 0.8566 0.068 Uiso 1 1 calc GR . . . .
C024 C 0.5256(5) 0.6459(4) 0.7596(2) 0.0378(15) Uani 1 1 d . . . . .
H4BA H 0.5129 0.5921 0.7520 0.057 Uiso 1 1 calc GR . . . .
H1EA H 0.5514 0.6715 0.7288 0.057 Uiso 1 1 calc GR . . . .
H2EA H 0.4607 0.6693 0.7706 0.057 Uiso 1 1 calc GR . . . .
C025 C 1.0721(6) 0.2743(4) 0.9368(3) 0.0465(18) Uani 1 1 d . . . . .
H02D H 1.0759 0.3011 0.9041 0.070 Uiso 1 1 calc GR . . . .
H02E H 1.1092 0.3039 0.9630 0.070 Uiso 1 1 calc GR . . . .
H02F H 0.9992 0.2677 0.9468 0.070 Uiso 1 1 calc GR . . . .
C026 C -0.0918(5) 0.9752(3) 0.7026(2) 0.0380(15) Uani 1 1 d . . . . .
H0AA H -0.0175 0.9741 0.7107 0.057 Uiso 1 1 calc GR . . . .
H3EA H -0.1304 0.9932 0.7324 0.057 Uiso 1 1 calc GR . . . .
H4EA H -0.1033 1.0094 0.6738 0.057 Uiso 1 1 calc GR . . . .
C027 C 0.5110(5) 0.4510(4) 0.8995(3) 0.0489(18) Uani 1 1 d . . . . .
H5BA H 0.5339 0.4641 0.9341 0.073 Uiso 1 1 calc GR . . . .
H5EA H 0.5199 0.3966 0.8936 0.073 Uiso 1 1 calc GR . . . .
H6EA H 0.4375 0.4637 0.8955 0.073 Uiso 1 1 calc GR . . . .
C028 C 0.7277(6) -0.0456(4) 0.8461(3) 0.054(2) Uani 1 1 d . . . . .
H02G H 0.7026 -0.0322 0.8120 0.081 Uiso 1 1 calc GR . . . .
H02H H 0.7210 -0.1006 0.8509 0.081 Uiso 1 1 calc GR . . . .
H02I H 0.8008 -0.0301 0.8496 0.081 Uiso 1 1 calc GR . . . .
C029 C 0.2263(5) 0.6300(4) 0.9770(2) 0.0357(14) Uani 1 1 d . . . . .
H6BA H 0.2989 0.6192 0.9688 0.054 Uiso 1 1 calc GR . . . .
H7EA H 0.2130 0.6179 1.0129 0.054 Uiso 1 1 calc GR . . . .
H8EA H 0.2130 0.6839 0.9711 0.054 Uiso 1 1 calc GR . . . .
C02A C 0.0400(5) 0.6305(4) 0.3031(2) 0.0366(15) Uani 1 1 d . . . . .
H7CA H -0.0090 0.6137 0.3295 0.055 Uiso 1 1 calc GR . . . .
H9EA H 0.0187 0.6092 0.2700 0.055 Uiso 1 1 calc GR . . . .
H0FA H 0.0405 0.6860 0.3013 0.055 Uiso 1 1 calc GR . . . .
C02B C -0.1330(5) 0.9870(3) 0.5744(3) 0.0369(15) Uani 1 1 d . . . . .
H1AA H -0.1868 0.9946 0.6002 0.055 Uiso 1 1 calc GR . . . .
H1FA H -0.1557 1.0086 0.5418 0.055 Uiso 1 1 calc GR . . . .
H2FA H -0.0683 1.0121 0.5854 0.055 Uiso 1 1 calc GR . . . .
C02C C 0.2296(5) 0.6182(5) 0.2735(2) 0.055(2) Uani 1 1 d . . . . .
H8CA H 0.2365 0.6731 0.2680 0.082 Uiso 1 1 calc GR . . . .
H3FA H 0.2054 0.5937 0.2419 0.082 Uiso 1 1 calc GR . . . .
H4FA H 0.2972 0.5978 0.2831 0.082 Uiso 1 1 calc GR . . . .
C02D C 1.2227(4) 0.0215(3) 0.8892(3) 0.0416(16) Uani 1 1 d . . . . .
H02J H 1.2572 0.0462 0.8602 0.062 Uiso 1 1 calc GR . . . .
H02K H 1.2391 -0.0327 0.8892 0.062 Uiso 1 1 calc GR . . . .
H02L H 1.2472 0.0449 0.9211 0.062 Uiso 1 1 calc GR . . . .
C02E C 0.5063(5) 0.9619(4) 0.5994(3) 0.0413(16) Uani 1 1 d . . . . .
H2AA H 0.5103 0.9938 0.6302 0.062 Uiso 1 1 calc GR . . . .
H5FA H 0.5403 0.9883 0.5710 0.062 Uiso 1 1 calc GR . . . .
H6FA H 0.5413 0.9138 0.6058 0.062 Uiso 1 1 calc GR . . . .
C02F C 0.7145(4) 0.6230(4) 0.7849(2) 0.0342(14) Uani 1 1 d . . . . .
H7BA H 0.7655 0.6272 0.8126 0.051 Uiso 1 1 calc GR . . . .
H7FA H 0.7388 0.6526 0.7555 0.051 Uiso 1 1 calc GR . . . .
H8FA H 0.7060 0.5696 0.7748 0.051 Uiso 1 1 calc GR . . . .
C02G C 0.5396(5) 0.4672(3) 0.8060(2) 0.0376(15) Uani 1 1 d . . . . .
H8BA H 0.4666 0.4806 0.8010 0.056 Uiso 1 1 calc GR . . . .
H9FA H 0.5463 0.4119 0.8045 0.056 Uiso 1 1 calc GR . . . .
H0GA H 0.5821 0.4904 0.7791 0.056 Uiso 1 1 calc GR . . . .
C02H C 0.7345(5) 0.7536(4) 0.3556(2) 0.0396(15) Uani 1 1 d . . . . .
H9CA H 0.7301 0.7775 0.3894 0.059 Uiso 1 1 calc GR . . . .
H1GA H 0.7551 0.7917 0.3303 0.059 Uiso 1 1 calc GR . . . .
H2GA H 0.7863 0.7134 0.3565 0.059 Uiso 1 1 calc GR . . . .
C02I C 1.2012(5) 0.1477(4) 0.7924(3) 0.0444(17) Uani 1 1 d . . . . .
H02M H 1.2556 0.1710 0.8138 0.067 Uiso 1 1 calc GR . . . .
H02N H 1.2107 0.1639 0.7569 0.067 Uiso 1 1 calc GR . . . .
H02O H 1.2057 0.0923 0.7943 0.067 Uiso 1 1 calc GR . . . .
C02J C 0.0204(5) 0.4970(4) 0.8404(2) 0.0379(15) Uani 1 1 d . . . . .
H9BA H 0.0257 0.4702 0.8730 0.057 Uiso 1 1 calc GR . . . .
H3GA H -0.0028 0.4613 0.8137 0.057 Uiso 1 1 calc GR . . . .
H4GA H -0.0299 0.5380 0.8436 0.057 Uiso 1 1 calc GR . . . .
C02K C 0.6236(5) 0.7416(3) 0.8121(3) 0.0389(15) Uani 1 1 d . . . . .
H0CA H 0.5602 0.7623 0.8271 0.058 Uiso 1 1 calc GR . . . .
H5GA H 0.6375 0.7664 0.7793 0.058 Uiso 1 1 calc GR . . . .
H6GA H 0.6823 0.7508 0.8353 0.058 Uiso 1 1 calc GR . . . .
C02L C 0.1250(5) 0.5621(4) 0.7699(2) 0.0402(15) Uani 1 1 d . . . . .
H1CA H 0.0633 0.5934 0.7658 0.060 Uiso 1 1 calc GR . . . .
H7GA H 0.1216 0.5194 0.7458 0.060 Uiso 1 1 calc GR . . . .
H8GA H 0.1875 0.5928 0.7631 0.060 Uiso 1 1 calc GR . . . .
C02M C 0.7037(5) -0.0332(3) 0.9407(3) 0.0412(16) Uani 1 1 d . . . . .
H02P H 0.7756 -0.0157 0.9457 0.062 Uiso 1 1 calc GR . . . .
H02Q H 0.7009 -0.0888 0.9414 0.062 Uiso 1 1 calc GR . . . .
H02R H 0.6601 -0.0131 0.9682 0.062 Uiso 1 1 calc GR . . . .
C02N C 0.6421(5) 0.4878(3) 0.4113(3) 0.0418(16) Uani 1 1 d . . . . .
H0DA H 0.6763 0.5054 0.4427 0.063 Uiso 1 1 calc GR . . . .
H9GA H 0.6724 0.4396 0.4005 0.063 Uiso 1 1 calc GR . . . .
H0HA H 0.5676 0.4804 0.4175 0.063 Uiso 1 1 calc GR . . . .
C02O C 0.6117(5) 0.2384(4) 0.9378(3) 0.0441(16) Uani 1 1 d . . . . .
H02S H 0.6775 0.2623 0.9273 0.066 Uiso 1 1 calc GR . . . .
H02T H 0.5877 0.2620 0.9696 0.066 Uiso 1 1 calc GR . . . .
H02U H 0.5595 0.2451 0.9110 0.066 Uiso 1 1 calc GR . . . .
C02P C 0.6480(5) 0.2236(4) 0.8113(3) 0.0519(19) Uani 1 1 d . . . . .
H02V H 0.6320 0.2593 0.8389 0.078 Uiso 1 1 calc GR . . . .
H02W H 0.6133 0.2394 0.7799 0.078 Uiso 1 1 calc GR . . . .
H02X H 0.7233 0.2230 0.8058 0.078 Uiso 1 1 calc GR . . . .
C02Q C 0.1411(6) 0.5133(4) 0.3187(3) 0.057(2) Uani 1 1 d . . . . .
H1DA H 0.2089 0.4922 0.3274 0.086 Uiso 1 1 calc GR . . . .
H1HA H 0.1187 0.4938 0.2853 0.086 Uiso 1 1 calc GR . . . .
H2HA H 0.0900 0.4985 0.3446 0.086 Uiso 1 1 calc GR . . . .
C02R C 0.6284(5) 0.6889(4) 0.2844(2) 0.0460(17) Uani 1 1 d . . . . .
H2DA H 0.6882 0.6558 0.2798 0.069 Uiso 1 1 calc GR . . . .
H3HA H 0.6345 0.7321 0.2611 0.069 Uiso 1 1 calc GR . . . .
H4HA H 0.5642 0.6604 0.2770 0.069 Uiso 1 1 calc GR . . . .
C02S C 1.0889(5) 0.2615(3) 0.8088(2) 0.0388(15) Uani 1 1 d . . . . .
H02Y H 1.0201 0.2784 0.8197 0.058 Uiso 1 1 calc GR . . . .
H5HA H 1.1016 0.2779 0.7736 0.058 Uiso 1 1 calc GR . . . .
H6HA H 1.1421 0.2837 0.8314 0.058 Uiso 1 1 calc GR . . . .
C02T C 0.3134(5) 0.7427(3) 0.5822(2) 0.0341(14) Uani 1 1 d . . . . .
H3AA H 0.2376 0.7472 0.5831 0.051 Uiso 1 1 calc GR . . . .
H7HA H 0.3318 0.6889 0.5818 0.051 Uiso 1 1 calc GR . . . .
H8HA H 0.3405 0.7674 0.5514 0.051 Uiso 1 1 calc GR . . . .
N02U N 0.8517(6) 0.3265(4) 0.8751(3) 0.080(2) Uiso 1 1 d D . . A 1
C02V C 0.6368(6) 0.0923(4) 0.7769(2) 0.0486(18) Uani 1 1 d . . . . .
H02Z H 0.7125 0.0891 0.7735 0.073 Uiso 1 1 calc GR . . . .
H9HA H 0.6079 0.1158 0.7462 0.073 Uiso 1 1 calc GR . . . .
H0IA H 0.6069 0.0413 0.7810 0.073 Uiso 1 1 calc GR . . . .
N02W N 0.1051(6) 1.0781(4) 0.6372(3) 0.075(2) Uiso 1 1 d D . . . .
C02X C 0.0226(5) 0.5880(6) 0.4361(3) 0.068(3) Uani 1 1 d . . . . .
H3DA H -0.0046 0.6390 0.4309 0.102 Uiso 1 1 calc GR . . . .
H1IA H -0.0036 0.5678 0.4686 0.102 Uiso 1 1 calc GR . . . .
H2IA H -0.0002 0.5547 0.4081 0.102 Uiso 1 1 calc GR . . . .
C02Y C 0.3828(6) 0.9052(4) 0.5330(2) 0.0453(17) Uani 1 1 d . . . . .
H4AA H 0.4175 0.8562 0.5353 0.068 Uiso 1 1 calc GR . . . .
H3IA H 0.4177 0.9368 0.5074 0.068 Uiso 1 1 calc GR . . . .
H4IA H 0.3100 0.8970 0.5232 0.068 Uiso 1 1 calc GR . . . .
C02Z C 0.7120(5) 0.1449(4) 0.9896(2) 0.0470(17) Uani 1 1 d . . . . .
H02 H 0.7218 0.0918 0.9992 0.071 Uiso 1 1 calc GR . . . .
H5IA H 0.6888 0.1739 1.0195 0.071 Uiso 1 1 calc GR . . . .
H6IA H 0.7778 0.1664 0.9772 0.071 Uiso 1 1 calc GR . . . .
C030 C 0.1881(6) 0.5104(4) 0.4457(3) 0.0507(18) Uani 1 1 d . . . . .
H03M H 0.1718 0.4786 0.4159 0.076 Uiso 1 1 calc GR . . . .
H03N H 0.1569 0.4877 0.4763 0.076 Uiso 1 1 calc GR . . . .
H03O H 0.2636 0.5142 0.4501 0.076 Uiso 1 1 calc GR . . . .
C031 C 0.5870(5) 0.5947(4) 0.9718(2) 0.0449(17) Uani 1 1 d . . . . .
H03J H 0.5114 0.5873 0.9724 0.067 Uiso 1 1 calc GR . . . .
H03K H 0.6098 0.6195 1.0035 0.067 Uiso 1 1 calc GR . . . .
H03L H 0.6206 0.5453 0.9686 0.067 Uiso 1 1 calc GR . . . .
C032 C -0.0311(5) 0.8935(4) 0.5242(2) 0.0382(15) Uani 1 1 d . . . . .
H03G H 0.0337 0.9182 0.5355 0.057 Uiso 1 1 calc GR . . . .
H03H H -0.0566 0.9189 0.4935 0.057 Uiso 1 1 calc GR . . . .
H03I H -0.0183 0.8400 0.5164 0.057 Uiso 1 1 calc GR . . . .
C033 C 1.2430(5) 0.2125(4) 0.9199(3) 0.0485(18) Uani 1 1 d . . . . .
H03A H 1.2794 0.1643 0.9162 0.073 Uiso 1 1 calc GR . . . .
H03B H 1.2735 0.2416 0.9483 0.073 Uiso 1 1 calc GR . . . .
H03C H 1.2499 0.2418 0.8883 0.073 Uiso 1 1 calc GR . . . .
C034 C 0.0620(5) 0.7697(4) 0.3934(3) 0.057(2) Uani 1 1 d . . . . .
H03P H 0.0190 0.7428 0.3680 0.086 Uiso 1 1 calc GR . . . .
H03Q H 0.0524 0.8246 0.3899 0.086 Uiso 1 1 calc GR . . . .
H03R H 0.0413 0.7539 0.4278 0.086 Uiso 1 1 calc GR . . . .
C035 C 1.1125(6) 0.1572(4) 0.9835(2) 0.0518(19) Uani 1 1 d . . . . .
H03D H 1.0396 0.1430 0.9896 0.078 Uiso 1 1 calc GR . . . .
H03E H 1.1364 0.1922 1.0103 0.078 Uiso 1 1 calc GR . . . .
H03F H 1.1551 0.1115 0.9839 0.078 Uiso 1 1 calc GR . . . .
C036 C 0.1737(6) 0.6335(5) 0.4883(2) 0.057(2) Uani 1 1 d . . . . .
H03S H 0.2494 0.6393 0.4901 0.085 Uiso 1 1 calc GR . . . .
H03T H 0.1489 0.6037 0.5175 0.085 Uiso 1 1 calc GR . . . .
H03U H 0.1418 0.6837 0.4891 0.085 Uiso 1 1 calc GR . . . .
C037 C 0.2415(7) 0.7897(4) 0.4284(3) 0.074(3) Uani 1 1 d . . . . .
H03V H 0.2114 0.7749 0.4613 0.111 Uiso 1 1 calc GR . . . .
H03W H 0.2381 0.8449 0.4247 0.111 Uiso 1 1 calc GR . . . .
H03X H 0.3142 0.7739 0.4270 0.111 Uiso 1 1 calc GR . . . .
C038 C 0.2129(6) 0.7881(4) 0.3324(3) 0.060(2) Uani 1 1 d . . . . .
H03Y H 0.2832 0.7720 0.3234 0.089 Uiso 1 1 calc GR . . . .
H7IA H 0.2121 0.8435 0.3360 0.089 Uiso 1 1 calc GR . . . .
H8IA H 0.1643 0.7723 0.3054 0.089 Uiso 1 1 calc GR . . . .
Pd Pd 0.3907(5) 0.6646(5) 0.3819(2) 0.01612(12) Uani 0.0612(10) 1 d . . P D 2
Pd1 Pd 0.8694(13) 0.0986(17) 0.8826(7) 0.01560(13) Uani 0.0223(15) 1 d . . P A
2
Pd2 Pd 0.1365(17) 0.851(2) 0.6336(9) 0.01612(13) Uani 0.0183(15) 1 d . . P B 2
Pd3 Pd 0.3707(10) 0.5906(13) 0.8637(5) 0.01514(13) Uani 0.0296(16) 1 d . . P C
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 P005 2.3444(12) . ?
Pd01 P00B 2.3461(13) . ?
Pd01 C00E 2.136(6) . ?
Pd02 P007 2.3600(12) . ?
Pd02 P00A 2.3546(12) . ?
Pd02 C00G 2.138(6) . ?
Pd03 P006 2.3544(12) . ?
Pd03 P00C 2.3392(12) . ?
Pd03 C00I 2.151(5) . ?
Pd04 P008 2.3394(13) . ?
Pd04 P009 2.3499(12) . ?
Pd04 C00D 2.129(5) . ?
P005 C00H 1.910(5) . ?
P005 C00L 1.922(5) . ?
P005 C019 1.909(5) . ?
P005 Pd1 2.384(18) . ?
P006 C00R 1.909(5) . ?
P006 C00X 1.915(5) . ?
P006 C01C 1.924(5) . ?
P006 Pd3 2.250(13) . ?
P007 C00J 1.912(5) . ?
P007 C00O 1.918(5) . ?
P007 C011 1.901(6) . ?
P007 Pd2 2.30(2) . ?
P008 C00N 1.910(5) . ?
P008 C01V 1.896(6) . ?
P008 C01Y 1.920(5) . ?
P008 Pd 2.392(6) . ?
P009 C00Y 1.920(5) . ?
P009 C010 1.904(6) . ?
P009 C013 1.914(5) . ?
P009 Pd 2.303(6) . ?
P00A C00F 1.918(5) . ?
P00A C00M 1.903(5) . ?
P00A C015 1.911(5) . ?
P00A Pd2 2.42(2) . ?
P00B C00T 1.917(5) . ?
P00B C01B 1.913(5) . ?
P00B C022 1.901(5) . ?
P00B Pd1 2.317(17) . ?
P00C C012 1.924(6) . ?
P00C C01A 1.929(5) . ?
P00C C021 1.905(5) . ?
P00C Pd3 2.417(14) . ?
C00D N00S 1.109(4) . ?
C00E N02U 1.097(4) . ?
C00F C00K 1.531(7) . ?
C00F C016 1.548(7) . ?
C00F C01E 1.537(7) . ?
C00G N02W 1.095(4) . ?
C00H C01H 1.549(7) . ?
C00H C02I 1.517(7) . ?
C00H C02S 1.533(7) . ?
C00I N01U 1.092(4) . ?
C00J C014 1.531(7) . ?
C00J C01D 1.527(7) . ?
C00J C01P 1.544(8) . ?
C00K H00G 0.9600 . ?
C00K H00H 0.9600 . ?
C00K H00I 0.9600 . ?
C00L C00U 1.541(7) . ?
C00L C01I 1.542(7) . ?
C00L C02D 1.528(7) . ?
C00M C00V 1.532(7) . ?
C00M C01R 1.548(8) . ?
C00M C026 1.527(7) . ?
C00N C00P 1.532(7) . ?
C00N C01G 1.540(7) . ?
C00N C01O 1.550(8) . ?
C00O C00Z 1.531(8) . ?
C00O C01Q 1.538(7) . ?
C00O C02T 1.547(7) . ?
C00P H00S 0.9600 . ?
C00P H00T 0.9600 . ?
C00P H00U 0.9600 . ?
C00Q H00J 0.9600 . ?
C00Q H00K 0.9600 . ?
C00Q H00L 0.9600 . ?
C00Q C015 1.529(7) . ?
C00R C01J 1.521(8) . ?
C00R C01W 1.516(7) . ?
C00R C031 1.559(9) . ?
C00T C01X 1.516(7) . ?
C00T C028 1.519(8) . ?
C00T C02M 1.560(8) . ?
C00U H00A 0.9600 . ?
C00U H00B 0.9600 . ?
C00U H00C 0.9600 . ?
C00V H00M 0.9600 . ?
C00V H00N 0.9600 . ?
C00V H00O 0.9600 . ?
C00W H00D 0.9600 . ?
C00W H00E 0.9600 . ?
C00W H00F 0.9600 . ?
C00W C022 1.523(7) . ?
C00X C024 1.540(7) . ?
C00X C02F 1.516(7) . ?
C00X C02K 1.540(7) . ?
C00Y C034 1.540(8) . ?
C00Y C037 1.523(8) . ?
C00Y C038 1.543(9) . ?
C00Z H00P 0.9600 . ?
C00Z H00Q 0.9600 . ?
C00Z H00R 0.9600 . ?
C010 C02X 1.519(8) . ?
C010 C030 1.537(8) . ?
C010 C036 1.530(8) . ?
C011 C01S 1.518(7) . ?
C011 C02E 1.557(8) . ?
C011 C02Y 1.513(8) . ?
C012 C01M 1.514(7) . ?
C012 C01N 1.536(7) . ?
C012 C029 1.536(7) . ?
C013 C02A 1.517(7) . ?
C013 C02C 1.512(8) . ?
C013 C02Q 1.548(8) . ?
C014 H01J 0.9600 . ?
C014 H01K 0.9600 . ?
C014 H01L 0.9600 . ?
C015 C02B 1.547(7) . ?
C015 C032 1.525(8) . ?
C016 H01M 0.9600 . ?
C016 H01N 0.9600 . ?
C016 H01O 0.9600 . ?
C017 H2CA 0.9600 . ?
C017 H 0.9600 . ?
C017 HA 0.9600 . ?
C017 C01Y 1.531(7) . ?
C018 H5AA 0.9600 . ?
C018 HB 0.9600 . ?
C018 HC 0.9600 . ?
C018 C01A 1.532(8) . ?
C019 C025 1.507(8) . ?
C019 C033 1.571(8) . ?
C019 C035 1.506(8) . ?
C01A C01F 1.540(8) . ?
C01A C01Z 1.533(8) . ?
C01B C023 1.519(8) . ?
C01B C02P 1.516(8) . ?
C01B C02V 1.575(9) . ?
C01C C020 1.520(8) . ?
C01C C027 1.539(8) . ?
C01C C02G 1.542(8) . ?
C01D H01P 0.9600 . ?
C01D H01Q 0.9600 . ?
C01D H01R 0.9600 . ?
C01E H01S 0.9600 . ?
C01E H01T 0.9600 . ?
C01E H01U 0.9600 . ?
C01F H6AA 0.9600 . ?
C01F HD 0.9600 . ?
C01F HE 0.9600 . ?
C01G H3CA 0.9600 . ?
C01G HF 0.9600 . ?
C01G HG 0.9600 . ?
C01H H01A 0.9600 . ?
C01H H01B 0.9600 . ?
C01H H01C 0.9600 . ?
C01I H01D 0.9600 . ?
C01I H01E 0.9600 . ?
C01I H01F 0.9600 . ?
C01J H7AA 0.9600 . ?
C01J HH 0.9600 . ?
C01J HI 0.9600 . ?
C01K H8AA 0.9600 . ?
C01K HJ 0.9600 . ?
C01K HK 0.9600 . ?
C01K C021 1.539(8) . ?
C01L H4CA 0.9600 . ?
C01L HL 0.9600 . ?
C01L HM 0.9600 . ?
C01L C01V 1.542(8) . ?
C01M H9AA 0.9600 . ?
C01M HN 0.9600 . ?
C01M HO 0.9600 . ?
C01N H0BA 0.9600 . ?
C01N HP 0.9600 . ?
C01N HQ 0.9600 . ?
C01O H5CA 0.9600 . ?
C01O HR 0.9600 . ?
C01O HS 0.9600 . ?
C01P H01V 0.9600 . ?
C01P H01W 0.9600 . ?
C01P H01X 0.9600 . ?
C01Q H01Y 0.9600 . ?
C01Q HT 0.9600 . ?
C01Q HU 0.9600 . ?
C01R H01Z 0.9600 . ?
C01R HV 0.9600 . ?
C01R HW 0.9600 . ?
C01S H01 0.9600 . ?
C01S HX 0.9600 . ?
C01S HY 0.9600 . ?
C01T H6CA 0.9600 . ?
C01T HZ 0.9600 . ?
C01T H4DA 0.9600 . ?
C01T C01Y 1.540(8) . ?
C01V C02H 1.537(7) . ?
C01V C02R 1.531(8) . ?
C01W H1BA 0.9600 . ?
C01W H5DA 0.9600 . ?
C01W H6DA 0.9600 . ?
C01X H01G 0.9600 . ?
C01X H01H 0.9600 . ?
C01X H01I 0.9600 . ?
C01Y C02N 1.535(8) . ?
C01Z H2BA 0.9600 . ?
C01Z H7DA 0.9600 . ?
C01Z H8DA 0.9600 . ?
C020 H3BA 0.9600 . ?
C020 H9DA 0.9600 . ?
C020 H0EA 0.9600 . ?
C021 C02J 1.534(8) . ?
C021 C02L 1.532(8) . ?
C022 C02O 1.577(8) . ?
C022 C02Z 1.512(8) . ?
C023 H02A 0.9600 . ?
C023 H02B 0.9600 . ?
C023 H02C 0.9600 . ?
C024 H4BA 0.9600 . ?
C024 H1EA 0.9600 . ?
C024 H2EA 0.9600 . ?
C025 H02D 0.9600 . ?
C025 H02E 0.9600 . ?
C025 H02F 0.9600 . ?
C026 H0AA 0.9600 . ?
C026 H3EA 0.9600 . ?
C026 H4EA 0.9600 . ?
C027 H5BA 0.9600 . ?
C027 H5EA 0.9600 . ?
C027 H6EA 0.9600 . ?
C028 H02G 0.9600 . ?
C028 H02H 0.9600 . ?
C028 H02I 0.9600 . ?
C029 H6BA 0.9600 . ?
C029 H7EA 0.9600 . ?
C029 H8EA 0.9600 . ?
C02A H7CA 0.9600 . ?
C02A H9EA 0.9600 . ?
C02A H0FA 0.9600 . ?
C02B H1AA 0.9600 . ?
C02B H1FA 0.9600 . ?
C02B H2FA 0.9600 . ?
C02C H8CA 0.9600 . ?
C02C H3FA 0.9600 . ?
C02C H4FA 0.9600 . ?
C02D H02J 0.9600 . ?
C02D H02K 0.9600 . ?
C02D H02L 0.9600 . ?
C02E H2AA 0.9600 . ?
C02E H5FA 0.9600 . ?
C02E H6FA 0.9600 . ?
C02F H7BA 0.9600 . ?
C02F H7FA 0.9600 . ?
C02F H8FA 0.9600 . ?
C02G H8BA 0.9600 . ?
C02G H9FA 0.9600 . ?
C02G H0GA 0.9600 . ?
C02H H9CA 0.9600 . ?
C02H H1GA 0.9600 . ?
C02H H2GA 0.9600 . ?
C02I H02M 0.9600 . ?
C02I H02N 0.9600 . ?
C02I H02O 0.9600 . ?
C02J H9BA 0.9600 . ?
C02J H3GA 0.9600 . ?
C02J H4GA 0.9600 . ?
C02K H0CA 0.9600 . ?
C02K H5GA 0.9600 . ?
C02K H6GA 0.9600 . ?
C02L H1CA 0.9600 . ?
C02L H7GA 0.9600 . ?
C02L H8GA 0.9600 . ?
C02M H02P 0.9600 . ?
C02M H02Q 0.9600 . ?
C02M H02R 0.9600 . ?
C02N H0DA 0.9600 . ?
C02N H9GA 0.9600 . ?
C02N H0HA 0.9600 . ?
C02O H02S 0.9600 . ?
C02O H02T 0.9600 . ?
C02O H02U 0.9600 . ?
C02P H02V 0.9600 . ?
C02P H02W 0.9600 . ?
C02P H02X 0.9600 . ?
C02Q H1DA 0.9600 . ?
C02Q H1HA 0.9600 . ?
C02Q H2HA 0.9600 . ?
C02R H2DA 0.9600 . ?
C02R H3HA 0.9600 . ?
C02R H4HA 0.9600 . ?
C02S H02Y 0.9600 . ?
C02S H5HA 0.9600 . ?
C02S H6HA 0.9600 . ?
C02T H3AA 0.9600 . ?
C02T H7HA 0.9600 . ?
C02T H8HA 0.9600 . ?
C02V H02Z 0.9600 . ?
C02V H9HA 0.9600 . ?
C02V H0IA 0.9600 . ?
C02X H3DA 0.9600 . ?
C02X H1IA 0.9600 . ?
C02X H2IA 0.9600 . ?
C02Y H4AA 0.9600 . ?
C02Y H3IA 0.9600 . ?
C02Y H4IA 0.9600 . ?
C02Z H02 0.9600 . ?
C02Z H5IA 0.9600 . ?
C02Z H6IA 0.9600 . ?
C030 H03M 0.9600 . ?
C030 H03N 0.9600 . ?
C030 H03O 0.9600 . ?
C031 H03J 0.9600 . ?
C031 H03K 0.9600 . ?
C031 H03L 0.9600 . ?
C032 H03G 0.9600 . ?
C032 H03H 0.9600 . ?
C032 H03I 0.9600 . ?
C033 H03A 0.9600 . ?
C033 H03B 0.9600 . ?
C033 H03C 0.9600 . ?
C034 H03P 0.9600 . ?
C034 H03Q 0.9600 . ?
C034 H03R 0.9600 . ?
C035 H03D 0.9600 . ?
C035 H03E 0.9600 . ?
C035 H03F 0.9600 . ?
C036 H03S 0.9600 . ?
C036 H03T 0.9600 . ?
C036 H03U 0.9600 . ?
C037 H03V 0.9600 . ?
C037 H03W 0.9600 . ?
C037 H03X 0.9600 . ?
C038 H03Y 0.9600 . ?
C038 H7IA 0.9600 . ?
C038 H8IA 0.9600 . ?

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
P005 Pd01 P00B 163.19(5) . . ?
C00E Pd01 P005 97.72(17) . . ?
C00E Pd01 P00B 98.99(17) . . ?
P00A Pd02 P007 162.61(5) . . ?
C00G Pd02 P007 98.36(17) . . ?
C00G Pd02 P00A 98.84(17) . . ?
P00C Pd03 P006 160.20(5) . . ?
C00I Pd03 P006 98.27(15) . . ?
C00I Pd03 P00C 101.50(15) . . ?
P008 Pd04 P009 159.90(5) . . ?
C00D Pd04 P008 101.39(16) . . ?
C00D Pd04 P009 98.68(16) . . ?
C00H P005 Pd01 106.85(16) . . ?
C00H P005 C00L 107.4(2) . . ?
C00H P005 Pd1 112.7(5) . . ?
C00L P005 Pd01 111.98(17) . . ?
C00L P005 Pd1 94.5(7) . . ?
C019 P005 Pd01 113.92(17) . . ?
C019 P005 C00H 109.1(2) . . ?
C019 P005 C00L 107.4(2) . . ?
C019 P005 Pd1 123.6(5) . . ?
C00R P006 Pd03 111.15(16) . . ?
C00R P006 C00X 108.9(2) . . ?
C00R P006 C01C 107.7(2) . . ?
C00R P006 Pd3 119.9(4) . . ?
C00X P006 Pd03 109.04(16) . . ?
C00X P006 C01C 107.3(2) . . ?
C00X P006 Pd3 116.1(4) . . ?
C01C P006 Pd03 112.70(18) . . ?
C01C P006 Pd3 95.1(6) . . ?
C00J P007 Pd02 106.32(16) . . ?
C00J P007 C00O 107.5(2) . . ?
C00J P007 Pd2 110.7(6) . . ?
C00O P007 Pd02 111.48(16) . . ?
C00O P007 Pd2 93.8(9) . . ?
C011 P007 Pd02 115.29(17) . . ?
C011 P007 C00J 109.0(2) . . ?
C011 P007 C00O 106.9(2) . . ?
C011 P007 Pd2 126.4(7) . . ?
C00N P008 Pd04 106.26(16) . . ?
C00N P008 C01Y 107.9(2) . . ?
C00N P008 Pd 99.9(2) . . ?
C01V P008 Pd04 113.48(18) . . ?
C01V P008 C00N 108.8(2) . . ?
C01V P008 C01Y 106.4(3) . . ?
C01V P008 Pd 98.7(3) . . ?
C01Y P008 Pd04 113.82(17) . . ?
C01Y P008 Pd 133.4(3) . . ?
C00Y P009 Pd04 113.19(19) . . ?
C00Y P009 Pd 92.6(3) . . ?
C010 P009 Pd04 110.35(17) . . ?
C010 P009 C00Y 108.0(3) . . ?
C010 P009 C013 109.2(2) . . ?
C010 P009 Pd 119.8(2) . . ?
C013 P009 Pd04 108.30(16) . . ?
C013 P009 C00Y 107.7(2) . . ?
C013 P009 Pd 117.2(2) . . ?
C00F P00A Pd02 112.99(16) . . ?
C00F P00A Pd2 95.6(8) . . ?
C00M P00A Pd02 112.68(16) . . ?
C00M P00A C00F 106.8(2) . . ?
C00M P00A C015 109.1(2) . . ?
C00M P00A Pd2 118.9(6) . . ?
C015 P00A Pd02 107.44(17) . . ?
C015 P00A C00F 107.7(2) . . ?
C015 P00A Pd2 116.8(7) . . ?
C00T P00B Pd01 113.00(16) . . ?
C00T P00B Pd1 95.2(7) . . ?
C01B P00B Pd01 112.48(18) . . ?
C01B P00B C00T 106.6(2) . . ?
C01B P00B Pd1 120.3(5) . . ?
C022 P00B Pd01 107.22(17) . . ?
C022 P00B C00T 108.0(3) . . ?
C022 P00B C01B 109.4(3) . . ?
C022 P00B Pd1 115.3(5) . . ?
C012 P00C Pd03 106.25(16) . . ?
C012 P00C C01A 107.0(2) . . ?
C012 P00C Pd3 102.9(4) . . ?
C01A P00C Pd03 113.50(18) . . ?
C01A P00C Pd3 129.6(5) . . ?
C021 P00C Pd03 114.22(18) . . ?
C021 P00C C012 108.7(3) . . ?
C021 P00C C01A 106.8(3) . . ?
C021 P00C Pd3 100.5(5) . . ?
N00S C00D Pd04 178.0(6) . . ?
N02U C00E Pd01 174.1(7) . . ?
C00K C00F P00A 115.9(3) . . ?
C00K C00F C016 107.8(4) . . ?
C00K C00F C01E 107.8(4) . . ?
C016 C00F P00A 108.1(4) . . ?
C01E C00F P00A 111.6(3) . . ?
C01E C00F C016 105.1(4) . . ?
N02W C00G Pd02 176.7(7) . . ?
C01H C00H P005 106.9(4) . . ?
C02I C00H P005 115.7(4) . . ?
C02I C00H C01H 109.4(5) . . ?
C02I C00H C02S 108.3(5) . . ?
C02S C00H P005 111.8(4) . . ?
C02S C00H C01H 104.1(4) . . ?
N01U C00I Pd03 176.7(6) . . ?
C014 C00J P007 116.4(3) . . ?
C014 C00J C01P 108.0(5) . . ?
C01D C00J P007 110.6(4) . . ?
C01D C00J C014 108.6(4) . . ?
C01D C00J C01P 105.8(4) . . ?
C01P C00J P007 107.0(3) . . ?
C00F C00K H00G 109.5 . . ?
C00F C00K H00H 109.5 . . ?
C00F C00K H00I 109.5 . . ?
H00G C00K H00H 109.5 . . ?
H00G C00K H00I 109.5 . . ?
H00H C00K H00I 109.5 . . ?
C00U C00L P005 108.1(3) . . ?
C00U C00L C01I 106.0(5) . . ?
C01I C00L P005 110.2(3) . . ?
C02D C00L P005 116.7(4) . . ?
C02D C00L C00U 109.1(5) . . ?
C02D C00L C01I 106.2(4) . . ?
C00V C00M P00A 115.9(3) . . ?
C00V C00M C01R 107.1(5) . . ?
C01R C00M P00A 109.1(4) . . ?
C026 C00M P00A 110.3(4) . . ?
C026 C00M C00V 109.1(4) . . ?
C026 C00M C01R 104.7(4) . . ?
C00P C00N P008 116.7(4) . . ?
C00P C00N C01G 107.9(4) . . ?
C00P C00N C01O 108.6(5) . . ?
C01G C00N P008 110.1(4) . . ?
C01G C00N C01O 105.7(5) . . ?
C01O C00N P008 107.4(3) . . ?
C00Z C00O P007 109.1(4) . . ?
C00Z C00O C01Q 108.1(4) . . ?
C00Z C00O C02T 106.0(4) . . ?
C01Q C00O P007 116.3(4) . . ?
C01Q C00O C02T 107.1(4) . . ?
C02T C00O P007 109.9(3) . . ?
C00N C00P H00S 109.5 . . ?
C00N C00P H00T 109.5 . . ?
C00N C00P H00U 109.5 . . ?
H00S C00P H00T 109.5 . . ?
H00S C00P H00U 109.5 . . ?
H00T C00P H00U 109.5 . . ?
H00J C00Q H00K 109.5 . . ?
H00J C00Q H00L 109.5 . . ?
H00K C00Q H00L 109.5 . . ?
C015 C00Q H00J 109.5 . . ?
C015 C00Q H00K 109.5 . . ?
C015 C00Q H00L 109.5 . . ?
C01J C00R P006 110.0(4) . . ?
C01J C00R C031 105.1(5) . . ?
C01W C00R P006 115.4(4) . . ?
C01W C00R C01J 109.8(5) . . ?
C01W C00R C031 107.7(5) . . ?
C031 C00R P006 108.2(4) . . ?
C01X C00T P00B 116.7(4) . . ?
C01X C00T C028 108.7(5) . . ?
C01X C00T C02M 106.3(5) . . ?
C028 C00T P00B 111.4(4) . . ?
C028 C00T C02M 105.7(5) . . ?
C02M C00T P00B 107.3(4) . . ?
C00L C00U H00A 109.5 . . ?
C00L C00U H00B 109.5 . . ?
C00L C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
C00M C00V H00M 109.5 . . ?
C00M C00V H00N 109.5 . . ?
C00M C00V H00O 109.5 . . ?
H00M C00V H00N 109.5 . . ?
H00M C00V H00O 109.5 . . ?
H00N C00V H00O 109.5 . . ?
H00D C00W H00E 109.5 . . ?
H00D C00W H00F 109.5 . . ?
H00E C00W H00F 109.5 . . ?
C022 C00W H00D 109.5 . . ?
C022 C00W H00E 109.5 . . ?
C022 C00W H00F 109.5 . . ?
C024 C00X P006 106.7(4) . . ?
C024 C00X C02K 105.2(5) . . ?
C02F C00X P006 116.7(4) . . ?
C02F C00X C024 110.1(5) . . ?
C02F C00X C02K 107.1(5) . . ?
C02K C00X P006 110.5(4) . . ?
C034 C00Y P009 115.2(4) . . ?
C034 C00Y C038 107.2(5) . . ?
C037 C00Y P009 111.2(4) . . ?
C037 C00Y C034 106.5(5) . . ?
C037 C00Y C038 108.5(6) . . ?
C038 C00Y P009 107.9(4) . . ?
C00O C00Z H00P 109.5 . . ?
C00O C00Z H00Q 109.5 . . ?
C00O C00Z H00R 109.5 . . ?
H00P C00Z H00Q 109.5 . . ?
H00P C00Z H00R 109.5 . . ?
H00Q C00Z H00R 109.5 . . ?
C02X C010 P009 116.1(4) . . ?
C02X C010 C030 110.2(6) . . ?
C02X C010 C036 106.6(5) . . ?
C030 C010 P009 110.8(4) . . ?
C036 C010 P009 109.6(4) . . ?
C036 C010 C030 102.6(5) . . ?
C01S C011 P007 110.5(4) . . ?
C01S C011 C02E 106.8(5) . . ?
C02E C011 P007 114.0(4) . . ?
C02Y C011 P007 110.5(4) . . ?
C02Y C011 C01S 106.1(5) . . ?
C02Y C011 C02E 108.6(5) . . ?
C01M C012 P00C 116.6(4) . . ?
C01M C012 C01N 108.3(5) . . ?
C01M C012 C029 109.6(5) . . ?
C01N C012 P00C 109.3(4) . . ?
C029 C012 P00C 106.8(4) . . ?
C029 C012 C01N 105.8(5) . . ?
C02A C013 P009 116.2(4) . . ?
C02A C013 C02Q 105.5(5) . . ?
C02C C013 P009 107.8(4) . . ?
C02C C013 C02A 112.6(5) . . ?
C02C C013 C02Q 104.2(5) . . ?
C02Q C013 P009 110.0(4) . . ?
C00J C014 H01J 109.5 . . ?
C00J C014 H01K 109.5 . . ?
C00J C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00Q C015 P00A 116.7(4) . . ?
C00Q C015 C02B 106.5(4) . . ?
C02B C015 P00A 110.6(4) . . ?
C032 C015 P00A 107.8(4) . . ?
C032 C015 C00Q 109.6(5) . . ?
C032 C015 C02B 105.1(5) . . ?
C00F C016 H01M 109.5 . . ?
C00F C016 H01N 109.5 . . ?
C00F C016 H01O 109.5 . . ?
H01M C016 H01N 109.5 . . ?
H01M C016 H01O 109.5 . . ?
H01N C016 H01O 109.5 . . ?
H2CA C017 H 109.5 . . ?
H2CA C017 HA 109.5 . . ?
H C017 HA 109.5 . . ?
C01Y C017 H2CA 109.5 . . ?
C01Y C017 H 109.5 . . ?
C01Y C017 HA 109.5 . . ?
H5AA C018 HB 109.5 . . ?
H5AA C018 HC 109.5 . . ?
HB C018 HC 109.5 . . ?
C01A C018 H5AA 109.5 . . ?
C01A C018 HB 109.5 . . ?
C01A C018 HC 109.5 . . ?
C025 C019 P005 111.0(4) . . ?
C025 C019 C033 105.8(5) . . ?
C033 C019 P005 114.1(4) . . ?
C035 C019 P005 110.4(4) . . ?
C035 C019 C025 106.5(5) . . ?
C035 C019 C033 108.7(5) . . ?
C018 C01A P00C 108.7(4) . . ?
C018 C01A C01F 106.9(5) . . ?
C018 C01A C01Z 106.9(5) . . ?
C01F C01A P00C 115.7(4) . . ?
C01Z C01A P00C 109.6(4) . . ?
C01Z C01A C01F 108.7(5) . . ?
C023 C01B P00B 115.8(4) . . ?
C023 C01B C02V 106.0(5) . . ?
C02P C01B P00B 110.7(4) . . ?
C02P C01B C023 110.8(5) . . ?
C02P C01B C02V 103.6(5) . . ?
C02V C01B P00B 109.1(4) . . ?
C020 C01C P006 115.9(4) . . ?
C020 C01C C027 107.1(5) . . ?
C020 C01C C02G 109.3(5) . . ?
C027 C01C P006 111.1(4) . . ?
C027 C01C C02G 104.8(5) . . ?
C02G C01C P006 108.1(4) . . ?
C00J C01D H01P 109.5 . . ?
C00J C01D H01Q 109.5 . . ?
C00J C01D H01R 109.5 . . ?
H01P C01D H01Q 109.5 . . ?
H01P C01D H01R 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
C00F C01E H01S 109.5 . . ?
C00F C01E H01T 109.5 . . ?
C00F C01E H01U 109.5 . . ?
H01S C01E H01T 109.5 . . ?
H01S C01E H01U 109.5 . . ?
H01T C01E H01U 109.5 . . ?
C01A C01F H6AA 109.5 . . ?
C01A C01F HD 109.5 . . ?
C01A C01F HE 109.5 . . ?
H6AA C01F HD 109.5 . . ?
H6AA C01F HE 109.5 . . ?
HD C01F HE 109.5 . . ?
C00N C01G H3CA 109.5 . . ?
C00N C01G HF 109.5 . . ?
C00N C01G HG 109.5 . . ?
H3CA C01G HF 109.5 . . ?
H3CA C01G HG 109.5 . . ?
HF C01G HG 109.5 . . ?
C00H C01H H01A 109.5 . . ?
C00H C01H H01B 109.5 . . ?
C00H C01H H01C 109.5 . . ?
H01A C01H H01B 109.5 . . ?
H01A C01H H01C 109.5 . . ?
H01B C01H H01C 109.5 . . ?
C00L C01I H01D 109.5 . . ?
C00L C01I H01E 109.5 . . ?
C00L C01I H01F 109.5 . . ?
H01D C01I H01E 109.5 . . ?
H01D C01I H01F 109.5 . . ?
H01E C01I H01F 109.5 . . ?
C00R C01J H7AA 109.5 . . ?
C00R C01J HH 109.5 . . ?
C00R C01J HI 109.5 . . ?
H7AA C01J HH 109.5 . . ?
H7AA C01J HI 109.5 . . ?
HH C01J HI 109.5 . . ?
H8AA C01K HJ 109.5 . . ?
H8AA C01K HK 109.5 . . ?
HJ C01K HK 109.5 . . ?
C021 C01K H8AA 109.5 . . ?
C021 C01K HJ 109.5 . . ?
C021 C01K HK 109.5 . . ?
H4CA C01L HL 109.5 . . ?
H4CA C01L HM 109.5 . . ?
HL C01L HM 109.5 . . ?
C01V C01L H4CA 109.5 . . ?
C01V C01L HL 109.5 . . ?
C01V C01L HM 109.5 . . ?
C012 C01M H9AA 109.5 . . ?
C012 C01M HN 109.5 . . ?
C012 C01M HO 109.5 . . ?
H9AA C01M HN 109.5 . . ?
H9AA C01M HO 109.5 . . ?
HN C01M HO 109.5 . . ?
C012 C01N H0BA 109.5 . . ?
C012 C01N HP 109.5 . . ?
C012 C01N HQ 109.5 . . ?
H0BA C01N HP 109.5 . . ?
H0BA C01N HQ 109.5 . . ?
HP C01N HQ 109.5 . . ?
C00N C01O H5CA 109.5 . . ?
C00N C01O HR 109.5 . . ?
C00N C01O HS 109.5 . . ?
H5CA C01O HR 109.5 . . ?
H5CA C01O HS 109.5 . . ?
HR C01O HS 109.5 . . ?
C00J C01P H01V 109.5 . . ?
C00J C01P H01W 109.5 . . ?
C00J C01P H01X 109.5 . . ?
H01V C01P H01W 109.5 . . ?
H01V C01P H01X 109.5 . . ?
H01W C01P H01X 109.5 . . ?
C00O C01Q H01Y 109.5 . . ?
C00O C01Q HT 109.5 . . ?
C00O C01Q HU 109.5 . . ?
H01Y C01Q HT 109.5 . . ?
H01Y C01Q HU 109.5 . . ?
HT C01Q HU 109.5 . . ?
C00M C01R H01Z 109.5 . . ?
C00M C01R HV 109.5 . . ?
C00M C01R HW 109.5 . . ?
H01Z C01R HV 109.5 . . ?
H01Z C01R HW 109.5 . . ?
HV C01R HW 109.5 . . ?
C011 C01S H01 109.5 . . ?
C011 C01S HX 109.5 . . ?
C011 C01S HY 109.5 . . ?
H01 C01S HX 109.5 . . ?
H01 C01S HY 109.5 . . ?
HX C01S HY 109.5 . . ?
H6CA C01T HZ 109.5 . . ?
H6CA C01T H4DA 109.5 . . ?
HZ C01T H4DA 109.5 . . ?
C01Y C01T H6CA 109.5 . . ?
C01Y C01T HZ 109.5 . . ?
C01Y C01T H4DA 109.5 . . ?
C01L C01V P008 110.8(4) . . ?
C02H C01V P008 115.0(4) . . ?
C02H C01V C01L 107.6(5) . . ?
C02R C01V P008 109.3(4) . . ?
C02R C01V C01L 103.7(5) . . ?
C02R C01V C02H 109.8(5) . . ?
C00R C01W H1BA 109.5 . . ?
C00R C01W H5DA 109.5 . . ?
C00R C01W H6DA 109.5 . . ?
H1BA C01W H5DA 109.5 . . ?
H1BA C01W H6DA 109.5 . . ?
H5DA C01W H6DA 109.5 . . ?
C00T C01X H01G 109.5 . . ?
C00T C01X H01H 109.5 . . ?
C00T C01X H01I 109.5 . . ?
H01G C01X H01H 109.5 . . ?
H01G C01X H01I 109.5 . . ?
H01H C01X H01I 109.5 . . ?
C017 C01Y P008 109.3(4) . . ?
C017 C01Y C01T 107.3(5) . . ?
C017 C01Y C02N 107.4(5) . . ?
C01T C01Y P008 115.8(4) . . ?
C02N C01Y P008 108.8(4) . . ?
C02N C01Y C01T 108.0(5) . . ?
C01A C01Z H2BA 109.5 . . ?
C01A C01Z H7DA 109.5 . . ?
C01A C01Z H8DA 109.5 . . ?
H2BA C01Z H7DA 109.5 . . ?
H2BA C01Z H8DA 109.5 . . ?
H7DA C01Z H8DA 109.5 . . ?
C01C C020 H3BA 109.5 . . ?
C01C C020 H9DA 109.5 . . ?
C01C C020 H0EA 109.5 . . ?
H3BA C020 H9DA 109.5 . . ?
H3BA C020 H0EA 109.5 . . ?
H9DA C020 H0EA 109.5 . . ?
C01K C021 P00C 110.7(4) . . ?
C02J C021 P00C 115.2(4) . . ?
C02J C021 C01K 107.3(5) . . ?
C02L C021 P00C 109.5(4) . . ?
C02L C021 C01K 104.3(5) . . ?
C02L C021 C02J 109.3(5) . . ?
C00W C022 P00B 116.9(4) . . ?
C00W C022 C02O 105.9(5) . . ?
C02O C022 P00B 108.3(4) . . ?
C02Z C022 P00B 108.6(4) . . ?
C02Z C022 C00W 111.2(5) . . ?
C02Z C022 C02O 105.3(5) . . ?
C01B C023 H02A 109.5 . . ?
C01B C023 H02B 109.5 . . ?
C01B C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C00X C024 H4BA 109.5 . . ?
C00X C024 H1EA 109.5 . . ?
C00X C024 H2EA 109.5 . . ?
H4BA C024 H1EA 109.5 . . ?
H4BA C024 H2EA 109.5 . . ?
H1EA C024 H2EA 109.5 . . ?
C019 C025 H02D 109.5 . . ?
C019 C025 H02E 109.5 . . ?
C019 C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
C00M C026 H0AA 109.5 . . ?
C00M C026 H3EA 109.5 . . ?
C00M C026 H4EA 109.5 . . ?
H0AA C026 H3EA 109.5 . . ?
H0AA C026 H4EA 109.5 . . ?
H3EA C026 H4EA 109.5 . . ?
C01C C027 H5BA 109.5 . . ?
C01C C027 H5EA 109.5 . . ?
C01C C027 H6EA 109.5 . . ?
H5BA C027 H5EA 109.5 . . ?
H5BA C027 H6EA 109.5 . . ?
H5EA C027 H6EA 109.5 . . ?
C00T C028 H02G 109.5 . . ?
C00T C028 H02H 109.5 . . ?
C00T C028 H02I 109.5 . . ?
H02G C028 H02H 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?
C012 C029 H6BA 109.5 . . ?
C012 C029 H7EA 109.5 . . ?
C012 C029 H8EA 109.5 . . ?
H6BA C029 H7EA 109.5 . . ?
H6BA C029 H8EA 109.5 . . ?
H7EA C029 H8EA 109.5 . . ?
C013 C02A H7CA 109.5 . . ?
C013 C02A H9EA 109.5 . . ?
C013 C02A H0FA 109.5 . . ?
H7CA C02A H9EA 109.5 . . ?
H7CA C02A H0FA 109.5 . . ?
H9EA C02A H0FA 109.5 . . ?
C015 C02B H1AA 109.5 . . ?
C015 C02B H1FA 109.5 . . ?
C015 C02B H2FA 109.5 . . ?
H1AA C02B H1FA 109.5 . . ?
H1AA C02B H2FA 109.5 . . ?
H1FA C02B H2FA 109.5 . . ?
C013 C02C H8CA 109.5 . . ?
C013 C02C H3FA 109.5 . . ?
C013 C02C H4FA 109.5 . . ?
H8CA C02C H3FA 109.5 . . ?
H8CA C02C H4FA 109.5 . . ?
H3FA C02C H4FA 109.5 . . ?
C00L C02D H02J 109.5 . . ?
C00L C02D H02K 109.5 . . ?
C00L C02D H02L 109.5 . . ?
H02J C02D H02K 109.5 . . ?
H02J C02D H02L 109.5 . . ?
H02K C02D H02L 109.5 . . ?
C011 C02E H2AA 109.5 . . ?
C011 C02E H5FA 109.5 . . ?
C011 C02E H6FA 109.5 . . ?
H2AA C02E H5FA 109.5 . . ?
H2AA C02E H6FA 109.5 . . ?
H5FA C02E H6FA 109.5 . . ?
C00X C02F H7BA 109.5 . . ?
C00X C02F H7FA 109.5 . . ?
C00X C02F H8FA 109.5 . . ?
H7BA C02F H7FA 109.5 . . ?
H7BA C02F H8FA 109.5 . . ?
H7FA C02F H8FA 109.5 . . ?
C01C C02G H8BA 109.5 . . ?
C01C C02G H9FA 109.5 . . ?
C01C C02G H0GA 109.5 . . ?
H8BA C02G H9FA 109.5 . . ?
H8BA C02G H0GA 109.5 . . ?
H9FA C02G H0GA 109.5 . . ?
C01V C02H H9CA 109.5 . . ?
C01V C02H H1GA 109.5 . . ?
C01V C02H H2GA 109.5 . . ?
H9CA C02H H1GA 109.5 . . ?
H9CA C02H H2GA 109.5 . . ?
H1GA C02H H2GA 109.5 . . ?
C00H C02I H02M 109.5 . . ?
C00H C02I H02N 109.5 . . ?
C00H C02I H02O 109.5 . . ?
H02M C02I H02N 109.5 . . ?
H02M C02I H02O 109.5 . . ?
H02N C02I H02O 109.5 . . ?
C021 C02J H9BA 109.5 . . ?
C021 C02J H3GA 109.5 . . ?
C021 C02J H4GA 109.5 . . ?
H9BA C02J H3GA 109.5 . . ?
H9BA C02J H4GA 109.5 . . ?
H3GA C02J H4GA 109.5 . . ?
C00X C02K H0CA 109.5 . . ?
C00X C02K H5GA 109.5 . . ?
C00X C02K H6GA 109.5 . . ?
H0CA C02K H5GA 109.5 . . ?
H0CA C02K H6GA 109.5 . . ?
H5GA C02K H6GA 109.5 . . ?
C021 C02L H1CA 109.5 . . ?
C021 C02L H7GA 109.5 . . ?
C021 C02L H8GA 109.5 . . ?
H1CA C02L H7GA 109.5 . . ?
H1CA C02L H8GA 109.5 . . ?
H7GA C02L H8GA 109.5 . . ?
C00T C02M H02P 109.5 . . ?
C00T C02M H02Q 109.5 . . ?
C00T C02M H02R 109.5 . . ?
H02P C02M H02Q 109.5 . . ?
H02P C02M H02R 109.5 . . ?
H02Q C02M H02R 109.5 . . ?
C01Y C02N H0DA 109.5 . . ?
C01Y C02N H9GA 109.5 . . ?
C01Y C02N H0HA 109.5 . . ?
H0DA C02N H9GA 109.5 . . ?
H0DA C02N H0HA 109.5 . . ?
H9GA C02N H0HA 109.5 . . ?
C022 C02O H02S 109.5 . . ?
C022 C02O H02T 109.5 . . ?
C022 C02O H02U 109.5 . . ?
H02S C02O H02T 109.5 . . ?
H02S C02O H02U 109.5 . . ?
H02T C02O H02U 109.5 . . ?
C01B C02P H02V 109.5 . . ?
C01B C02P H02W 109.5 . . ?
C01B C02P H02X 109.5 . . ?
H02V C02P H02W 109.5 . . ?
H02V C02P H02X 109.5 . . ?
H02W C02P H02X 109.5 . . ?
C013 C02Q H1DA 109.5 . . ?
C013 C02Q H1HA 109.5 . . ?
C013 C02Q H2HA 109.5 . . ?
H1DA C02Q H1HA 109.5 . . ?
H1DA C02Q H2HA 109.5 . . ?
H1HA C02Q H2HA 109.5 . . ?
C01V C02R H2DA 109.5 . . ?
C01V C02R H3HA 109.5 . . ?
C01V C02R H4HA 109.5 . . ?
H2DA C02R H3HA 109.5 . . ?
H2DA C02R H4HA 109.5 . . ?
H3HA C02R H4HA 109.5 . . ?
C00H C02S H02Y 109.5 . . ?
C00H C02S H5HA 109.5 . . ?
C00H C02S H6HA 109.5 . . ?
H02Y C02S H5HA 109.5 . . ?
H02Y C02S H6HA 109.5 . . ?
H5HA C02S H6HA 109.5 . . ?
C00O C02T H3AA 109.5 . . ?
C00O C02T H7HA 109.5 . . ?
C00O C02T H8HA 109.5 . . ?
H3AA C02T H7HA 109.5 . . ?
H3AA C02T H8HA 109.5 . . ?
H7HA C02T H8HA 109.5 . . ?
C01B C02V H02Z 109.5 . . ?
C01B C02V H9HA 109.5 . . ?
C01B C02V H0IA 109.5 . . ?
H02Z C02V H9HA 109.5 . . ?
H02Z C02V H0IA 109.5 . . ?
H9HA C02V H0IA 109.5 . . ?
C010 C02X H3DA 109.5 . . ?
C010 C02X H1IA 109.5 . . ?
C010 C02X H2IA 109.5 . . ?
H3DA C02X H1IA 109.5 . . ?
H3DA C02X H2IA 109.5 . . ?
H1IA C02X H2IA 109.5 . . ?
C011 C02Y H4AA 109.5 . . ?
C011 C02Y H3IA 109.5 . . ?
C011 C02Y H4IA 109.5 . . ?
H4AA C02Y H3IA 109.5 . . ?
H4AA C02Y H4IA 109.5 . . ?
H3IA C02Y H4IA 109.5 . . ?
C022 C02Z H02 109.5 . . ?
C022 C02Z H5IA 109.5 . . ?
C022 C02Z H6IA 109.5 . . ?
H02 C02Z H5IA 109.5 . . ?
H02 C02Z H6IA 109.5 . . ?
H5IA C02Z H6IA 109.5 . . ?
C010 C030 H03M 109.5 . . ?
C010 C030 H03N 109.5 . . ?
C010 C030 H03O 109.5 . . ?
H03M C030 H03N 109.5 . . ?
H03M C030 H03O 109.5 . . ?
H03N C030 H03O 109.5 . . ?
C00R C031 H03J 109.5 . . ?
C00R C031 H03K 109.5 . . ?
C00R C031 H03L 109.5 . . ?
H03J C031 H03K 109.5 . . ?
H03J C031 H03L 109.5 . . ?
H03K C031 H03L 109.5 . . ?
C015 C032 H03G 109.5 . . ?
C015 C032 H03H 109.5 . . ?
C015 C032 H03I 109.5 . . ?
H03G C032 H03H 109.5 . . ?
H03G C032 H03I 109.5 . . ?
H03H C032 H03I 109.5 . . ?
C019 C033 H03A 109.5 . . ?
C019 C033 H03B 109.5 . . ?
C019 C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
C00Y C034 H03P 109.5 . . ?
C00Y C034 H03Q 109.5 . . ?
C00Y C034 H03R 109.5 . . ?
H03P C034 H03Q 109.5 . . ?
H03P C034 H03R 109.5 . . ?
H03Q C034 H03R 109.5 . . ?
C019 C035 H03D 109.5 . . ?
C019 C035 H03E 109.5 . . ?
C019 C035 H03F 109.5 . . ?
H03D C035 H03E 109.5 . . ?
H03D C035 H03F 109.5 . . ?
H03E C035 H03F 109.5 . . ?
C010 C036 H03S 109.5 . . ?
C010 C036 H03T 109.5 . . ?
C010 C036 H03U 109.5 . . ?
H03S C036 H03T 109.5 . . ?
H03S C036 H03U 109.5 . . ?
H03T C036 H03U 109.5 . . ?
C00Y C037 H03V 109.5 . . ?
C00Y C037 H03W 109.5 . . ?
C00Y C037 H03X 109.5 . . ?
H03V C037 H03W 109.5 . . ?
H03V C037 H03X 109.5 . . ?
H03W C037 H03X 109.5 . . ?
C00Y C038 H03Y 109.5 . . ?
C00Y C038 H7IA 109.5 . . ?
C00Y C038 H8IA 109.5 . . ?
H03Y C038 H7IA 109.5 . . ?
H03Y C038 H8IA 109.5 . . ?
H7IA C038 H8IA 109.5 . . ?
P009 Pd P008 159.1(4) . . ?
P00B Pd1 P005 161.5(14) . . ?
P007 Pd2 P00A 161.9(17) . . ?
P006 Pd3 P00C 164.3(10) . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.756

# start Validation Reply Form
_vrf_PLAT201_33                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .... 8
RESPONSE: Disorder at the cyano groups
;
_vrf_PLAT213_33                  
;
PROBLEM: Atom C02X has ADP max/min Ratio ..... 3.3 prolat
RESPONSE: Disordered methyl group
;
_vrf_PLAT220_33                  
;
PROBLEM: Non-Solvent Resd 4 C Ueq(max)/Ueq(min) Range 3.1 Ratio
RESPONSE: Disordered methyl groups
;
_vrf_PLAT242_33                  
;
PROBLEM: Low \^a\/E?MainMol\^a\/E? Ueq as Compared to Neighbors of C00Y Check
RESPONSE: C00Y is next to disordered methyl groups
;
_vrf_PLAT412_33                  
;
PROBLEM: Short Intra XH3 .. XHn H8HA .. H4AA .. 1.85 Ang.
RESPONSE: Disordered methyl groups
;
# end Validation Reply Form
_chemical_properties_physical    ', Air-sensitive'
