# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_b20050
_database_code_depnum_ccdc_archive 'CCDC 2092271'
loop_
_audit_author_name
_audit_author_address
'Paul Boyle'
;University of Western Ontario
Canada
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        '[Pt((CH3)2CCHN(o-C6H4)PPh2)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 N2 P2 Pt'
_chemical_formula_weight         855.82
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.551(4)
_cell_length_b                   13.574(4)
_cell_length_c                   17.328(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.105(17)
_cell_angle_gamma                90
_cell_volume                     3657.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9678
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      37.39
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    3.958
_shelx_estimated_absorpt_T_min   0.340
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            260731
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.620
_diffrn_reflns_theta_max         38.774
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20861
_reflns_number_gt                15013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+2.6085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20861
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0499
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.74694(2) 0.49595(2) 0.65140(2) 0.01135(1) Uani 1 1 d . . . . .
P1 P 0.71785(3) 0.36364(3) 0.72226(2) 0.01219(7) Uani 1 1 d . . . . .
P2 P 0.77511(3) 0.60639(3) 0.74314(2) 0.01232(7) Uani 1 1 d . . . . .
N1 N 0.69980(9) 0.40807(10) 0.56281(7) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.79436(9) 0.60668(10) 0.57989(8) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.70674(11) 0.26982(11) 0.64998(9) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.69116(10) 0.30896(12) 0.57539(9) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.66439(12) 0.24106(13) 0.51814(10) 0.0187(3) Uani 1 1 d . . . . .
H3 H 0.648739 0.264481 0.468391 0.022 Uiso 1 1 calc R U . . .
C4 C 0.66069(12) 0.14188(13) 0.53342(10) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.643851 0.098018 0.493433 0.025 Uiso 1 1 calc R U . . .
C5 C 0.68090(12) 0.10370(13) 0.60580(10) 0.0203(3) Uani 1 1 d . . . . .
H5 H 0.679934 0.034711 0.614959 0.024 Uiso 1 1 calc R U . . .
C6 C 0.70251(12) 0.16928(12) 0.66427(10) 0.0181(3) Uani 1 1 d . . . . .
H6 H 0.714535 0.145070 0.714588 0.022 Uiso 1 1 calc R U . . .
C7 C 0.68153(11) 0.44121(13) 0.48751(9) 0.0176(3) Uani 1 1 d . . . . .
H7 H 0.706678 0.405180 0.446327 0.021 Uiso 1 1 calc R U . . .
C8 C 0.63266(12) 0.51783(13) 0.46816(10) 0.0212(3) Uani 1 1 d . . . . .
C9 C 0.58681(13) 0.58230(14) 0.52464(11) 0.0255(4) Uani 1 1 d . . . . .
H9A H 0.586104 0.550281 0.575327 0.038 Uiso 1 1 calc R U . . .
H9B H 0.527639 0.593179 0.507060 0.038 Uiso 1 1 calc R U . . .
H9C H 0.616645 0.645700 0.528571 0.038 Uiso 1 1 calc R U . . .
C10 C 0.62572(16) 0.54860(17) 0.38521(11) 0.0338(5) Uani 1 1 d . . . . .
H10A H 0.653296 0.612918 0.378356 0.051 Uiso 1 1 calc R U . . .
H10B H 0.564953 0.553238 0.370572 0.051 Uiso 1 1 calc R U . . .
H10C H 0.654388 0.499739 0.352519 0.051 Uiso 1 1 calc R U . . .
C11 C 0.61851(10) 0.35882(12) 0.77686(9) 0.0148(3) Uani 1 1 d . . . . .
C12 C 0.59775(12) 0.27709(14) 0.82213(9) 0.0198(3) Uani 1 1 d . . . . .
H12 H 0.638082 0.225088 0.828215 0.024 Uiso 1 1 calc R U . . .
C13 C 0.51826(13) 0.27173(16) 0.85826(10) 0.0256(4) Uani 1 1 d . . . . .
H13 H 0.504485 0.216162 0.889184 0.031 Uiso 1 1 calc R U . . .
C14 C 0.45890(12) 0.34713(16) 0.84941(11) 0.0267(4) Uani 1 1 d . . . . .
H14 H 0.404616 0.343396 0.874293 0.032 Uiso 1 1 calc R U . . .
C15 C 0.47906(13) 0.42766(16) 0.80426(11) 0.0262(4) Uani 1 1 d . . . . .
H15 H 0.438412 0.479317 0.798064 0.031 Uiso 1 1 calc R U . . .
C16 C 0.55847(11) 0.43365(13) 0.76778(10) 0.0195(3) Uani 1 1 d . . . . .
H16 H 0.571684 0.489119 0.736549 0.023 Uiso 1 1 calc R U . . .
C17 C 0.80210(10) 0.32436(11) 0.78767(9) 0.0147(3) Uani 1 1 d . . . . .
C18 C 0.87599(12) 0.28064(13) 0.75735(10) 0.0211(3) Uani 1 1 d . . . . .
H18 H 0.878883 0.265973 0.703807 0.025 Uiso 1 1 calc R U . . .
C19 C 0.94512(13) 0.25851(15) 0.80487(12) 0.0262(4) Uani 1 1 d . . . . .
H19 H 0.995388 0.229346 0.783769 0.031 Uiso 1 1 calc R U . . .
C20 C 0.94101(13) 0.27890(16) 0.88316(12) 0.0282(4) Uani 1 1 d . . . . .
H20 H 0.988371 0.263741 0.915772 0.034 Uiso 1 1 calc R U . . .
C21 C 0.86768(13) 0.32139(16) 0.91365(11) 0.0264(4) Uani 1 1 d . . . . .
H21 H 0.864697 0.334754 0.967399 0.032 Uiso 1 1 calc R U . . .
C22 C 0.79842(12) 0.34467(13) 0.86637(10) 0.0193(3) Uani 1 1 d . . . . .
H22 H 0.748537 0.374428 0.887703 0.023 Uiso 1 1 calc R U . . .
C23 C 0.78001(11) 0.71747(11) 0.68739(9) 0.0151(3) Uani 1 1 d . . . . .
C24 C 0.77654(11) 0.81159(12) 0.71865(10) 0.0180(3) Uani 1 1 d . . . . .
H24 H 0.764656 0.819815 0.772017 0.022 Uiso 1 1 calc R U . . .
C25 C 0.79027(12) 0.89359(13) 0.67271(11) 0.0216(3) Uani 1 1 d . . . . .
H25 H 0.785815 0.958183 0.693430 0.026 Uiso 1 1 calc R U . . .
C26 C 0.81073(12) 0.87891(13) 0.59548(11) 0.0222(3) Uani 1 1 d . . . . .
H26 H 0.822034 0.934568 0.563845 0.027 Uiso 1 1 calc R U . . .
C27 C 0.81512(12) 0.78610(13) 0.56336(10) 0.0201(3) Uani 1 1 d . . . . .
H27 H 0.830926 0.779014 0.510725 0.024 Uiso 1 1 calc R U . . .
C28 C 0.79638(11) 0.70115(12) 0.60778(9) 0.0151(3) Uani 1 1 d . . . . .
C29 C 0.82021(12) 0.59107(13) 0.50299(9) 0.0190(3) Uani 1 1 d . . . . .
H29 H 0.802397 0.638973 0.466323 0.023 Uiso 1 1 calc R U . . .
C30 C 0.86707(12) 0.51617(14) 0.47608(10) 0.0223(3) Uani 1 1 d . . . . .
C31 C 0.90360(13) 0.43460(15) 0.52447(11) 0.0260(4) Uani 1 1 d . . . . .
H31A H 0.903680 0.454526 0.578826 0.039 Uiso 1 1 calc R U . . .
H31B H 0.962625 0.420709 0.508005 0.039 Uiso 1 1 calc R U . . .
H31C H 0.868362 0.375279 0.518179 0.039 Uiso 1 1 calc R U . . .
C32 C 0.88025(15) 0.50508(17) 0.39019(11) 0.0321(4) Uani 1 1 d . . . . .
H32A H 0.850155 0.446040 0.371977 0.048 Uiso 1 1 calc R U . . .
H32B H 0.941818 0.498854 0.379269 0.048 Uiso 1 1 calc R U . . .
H32C H 0.857318 0.563159 0.363597 0.048 Uiso 1 1 calc R U . . .
C33 C 0.87622(10) 0.60063(12) 0.79562(9) 0.0149(3) Uani 1 1 d . . . . .
C34 C 0.89781(12) 0.67107(14) 0.85098(10) 0.0206(3) Uani 1 1 d . . . . .
H34 H 0.857980 0.721555 0.863721 0.025 Uiso 1 1 calc R U . . .
C35 C 0.97730(13) 0.66767(16) 0.88753(11) 0.0266(4) Uani 1 1 d . . . . .
H35 H 0.991808 0.715598 0.925321 0.032 Uiso 1 1 calc R U . . .
C36 C 1.03527(13) 0.59426(17) 0.86872(12) 0.0292(4) Uani 1 1 d . . . . .
H36 H 1.089525 0.591679 0.893926 0.035 Uiso 1 1 calc R U . . .
C37 C 1.01480(13) 0.52486(15) 0.81365(13) 0.0276(4) Uani 1 1 d . . . . .
H37 H 1.054993 0.474783 0.800857 0.033 Uiso 1 1 calc R U . . .
C38 C 0.93537(11) 0.52806(13) 0.77681(10) 0.0197(3) Uani 1 1 d . . . . .
H38 H 0.921557 0.480392 0.738608 0.024 Uiso 1 1 calc R U . . .
C39 C 0.69405(10) 0.62696(11) 0.81651(9) 0.0138(3) Uani 1 1 d . . . . .
C40 C 0.70422(11) 0.59520(13) 0.89235(9) 0.0179(3) Uani 1 1 d . . . . .
H40 H 0.755856 0.563251 0.907660 0.021 Uiso 1 1 calc R U . . .
C41 C 0.63884(12) 0.61019(14) 0.94575(10) 0.0225(3) Uani 1 1 d . . . . .
H41 H 0.646122 0.588749 0.997538 0.027 Uiso 1 1 calc R U . . .
C42 C 0.56346(12) 0.65604(14) 0.92387(11) 0.0242(4) Uani 1 1 d . . . . .
H42 H 0.519136 0.666291 0.960665 0.029 Uiso 1 1 calc R U . . .
C43 C 0.55224(12) 0.68714(14) 0.84848(11) 0.0235(4) Uani 1 1 d . . . . .
H43 H 0.499950 0.717804 0.833340 0.028 Uiso 1 1 calc R U . . .
C44 C 0.61735(11) 0.67350(13) 0.79516(10) 0.0195(3) Uani 1 1 d . . . . .
H44 H 0.609881 0.695930 0.743645 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.0768(14) . ?
Pt1 N2 2.0838(14) . ?
Pt1 P1 2.2226(6) . ?
Pt1 P2 2.2279(6) . ?
P1 C1 1.7944(16) . ?
P1 C17 1.8110(16) . ?
P1 C11 1.8141(17) . ?
P2 C23 1.7925(17) . ?
P2 C39 1.8136(17) . ?
P2 C33 1.8166(17) . ?
N1 C2 1.370(2) . ?
N1 C7 1.409(2) . ?
N2 C28 1.371(2) . ?
N2 C29 1.409(2) . ?
C1 C6 1.389(2) . ?
C1 C2 1.418(2) . ?
C2 C3 1.416(2) . ?
C3 C4 1.373(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.331(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.495(3) . ?
C8 C10 1.501(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.388(2) . ?
C11 C12 1.397(2) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.393(2) . ?
C17 C18 1.397(2) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 C28 1.421(2) . ?
C24 C25 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.417(2) . ?
C27 H27 0.9500 . ?
C29 C30 1.335(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.500(3) . ?
C30 C32 1.510(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.387(2) . ?
C33 C34 1.395(2) . ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.392(2) . ?
C39 C44 1.399(2) . ?
C40 C41 1.391(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

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
N1 Pt1 N2 95.71(6) . . ?
N1 Pt1 P1 82.66(4) . . ?
N2 Pt1 P1 169.75(4) . . ?
N1 Pt1 P2 169.30(4) . . ?
N2 Pt1 P2 82.51(4) . . ?
P1 Pt1 P2 100.92(2) . . ?
C1 P1 C17 107.25(8) . . ?
C1 P1 C11 104.92(8) . . ?
C17 P1 C11 106.19(8) . . ?
C1 P1 Pt1 101.97(6) . . ?
C17 P1 Pt1 115.84(6) . . ?
C11 P1 Pt1 119.45(6) . . ?
C23 P2 C39 106.17(8) . . ?
C23 P2 C33 105.57(8) . . ?
C39 P2 C33 104.94(7) . . ?
C23 P2 Pt1 100.95(6) . . ?
C39 P2 Pt1 117.89(5) . . ?
C33 P2 Pt1 119.81(6) . . ?
C2 N1 C7 116.20(13) . . ?
C2 N1 Pt1 118.76(10) . . ?
C7 N1 Pt1 124.86(11) . . ?
C28 N2 C29 117.90(14) . . ?
C28 N2 Pt1 118.23(11) . . ?
C29 N2 Pt1 123.78(11) . . ?
C6 C1 C2 121.53(14) . . ?
C6 C1 P1 125.27(12) . . ?
C2 C1 P1 112.73(12) . . ?
N1 C2 C3 123.82(14) . . ?
N1 C2 C1 119.78(14) . . ?
C3 C2 C1 116.37(15) . . ?
C4 C3 C2 121.02(16) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.94(16) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 118.18(16) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C1 C6 C5 120.73(16) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 N1 126.67(16) . . ?
C8 C7 H7 116.7 . . ?
N1 C7 H7 116.7 . . ?
C7 C8 C9 124.43(16) . . ?
C7 C8 C10 119.93(18) . . ?
C9 C8 C10 115.52(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.25(16) . . ?
C16 C11 P1 119.19(13) . . ?
C12 C11 P1 121.29(13) . . ?
C13 C12 C11 120.11(17) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.30(18) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.69(18) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.43(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.22(17) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 119.20(15) . . ?
C22 C17 P1 121.58(13) . . ?
C18 C17 P1 118.97(12) . . ?
C19 C18 C17 120.42(17) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.08(19) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.77(17) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.56(18) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 119.97(17) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 121.96(15) . . ?
C24 C23 P2 124.19(13) . . ?
C28 C23 P2 113.58(12) . . ?
C25 C24 C23 120.60(16) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 118.27(16) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C27 C26 C25 122.07(16) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 120.92(16) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
N2 C28 C27 125.06(15) . . ?
N2 C28 C23 118.96(14) . . ?
C27 C28 C23 115.98(15) . . ?
C30 C29 N2 126.99(16) . . ?
C30 C29 H29 116.5 . . ?
N2 C29 H29 116.5 . . ?
C29 C30 C31 124.98(17) . . ?
C29 C30 C32 119.67(17) . . ?
C31 C30 C32 115.17(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 119.31(16) . . ?
C38 C33 P2 119.12(13) . . ?
C34 C33 P2 121.45(13) . . ?
C35 C34 C33 120.25(18) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.77(18) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 120.39(17) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.05(19) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.22(17) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C44 119.01(16) . . ?
C40 C39 P2 122.43(13) . . ?
C44 C39 P2 118.52(12) . . ?
C41 C40 C39 120.06(16) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.32(17) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 120.18(17) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 119.89(17) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 120.54(17) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 P1 C1 C6 46.38(17) . . . . ?
C11 P1 C1 C6 -66.25(17) . . . . ?
Pt1 P1 C1 C6 168.55(14) . . . . ?
C17 P1 C1 C2 -141.40(12) . . . . ?
C11 P1 C1 C2 105.97(13) . . . . ?
Pt1 P1 C1 C2 -19.24(13) . . . . ?
C7 N1 C2 C3 -0.9(2) . . . . ?
Pt1 N1 C2 C3 -176.31(13) . . . . ?
C7 N1 C2 C1 -178.80(15) . . . . ?
Pt1 N1 C2 C1 5.8(2) . . . . ?
C6 C1 C2 N1 -177.01(16) . . . . ?
P1 C1 C2 N1 10.4(2) . . . . ?
C6 C1 C2 C3 4.9(2) . . . . ?
P1 C1 C2 C3 -167.61(13) . . . . ?
N1 C2 C3 C4 177.04(17) . . . . ?
C1 C2 C3 C4 -5.0(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
P1 C1 C6 C5 170.16(14) . . . . ?
C4 C5 C6 C1 -2.2(3) . . . . ?
C2 N1 C7 C8 132.70(19) . . . . ?
Pt1 N1 C7 C8 -52.2(2) . . . . ?
N1 C7 C8 C9 -0.9(3) . . . . ?
N1 C7 C8 C10 174.79(18) . . . . ?
C1 P1 C11 C16 -107.29(14) . . . . ?
C17 P1 C11 C16 139.33(13) . . . . ?
Pt1 P1 C11 C16 6.09(15) . . . . ?
C1 P1 C11 C12 66.64(15) . . . . ?
C17 P1 C11 C12 -46.74(15) . . . . ?
Pt1 P1 C11 C12 -179.98(11) . . . . ?
C16 C11 C12 C13 -0.8(2) . . . . ?
P1 C11 C12 C13 -174.70(13) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C12 C11 C16 C15 0.8(2) . . . . ?
P1 C11 C16 C15 174.89(14) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C1 P1 C17 C22 -144.78(14) . . . . ?
C11 P1 C17 C22 -33.01(16) . . . . ?
Pt1 P1 C17 C22 102.17(14) . . . . ?
C1 P1 C17 C18 41.11(16) . . . . ?
C11 P1 C17 C18 152.87(14) . . . . ?
Pt1 P1 C17 C18 -71.95(14) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
P1 C17 C18 C19 173.69(15) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C20 C21 C22 C17 0.6(3) . . . . ?
C18 C17 C22 C21 0.0(3) . . . . ?
P1 C17 C22 C21 -174.14(14) . . . . ?
C39 P2 C23 C24 41.05(17) . . . . ?
C33 P2 C23 C24 -70.02(16) . . . . ?
Pt1 P2 C23 C24 164.57(14) . . . . ?
C39 P2 C23 C28 -144.80(12) . . . . ?
C33 P2 C23 C28 104.13(13) . . . . ?
Pt1 P2 C23 C28 -21.29(13) . . . . ?
C28 C23 C24 C25 -0.9(3) . . . . ?
P2 C23 C24 C25 172.80(14) . . . . ?
C23 C24 C25 C26 -2.4(3) . . . . ?
C24 C25 C26 C27 2.0(3) . . . . ?
C25 C26 C27 C28 1.8(3) . . . . ?
C29 N2 C28 C27 6.0(3) . . . . ?
Pt1 N2 C28 C27 -170.68(13) . . . . ?
C29 N2 C28 C23 -172.99(15) . . . . ?
Pt1 N2 C28 C23 10.4(2) . . . . ?
C26 C27 C28 N2 176.17(17) . . . . ?
C26 C27 C28 C23 -4.8(3) . . . . ?
C24 C23 C28 N2 -176.53(15) . . . . ?
P2 C23 C28 N2 9.2(2) . . . . ?
C24 C23 C28 C27 4.4(2) . . . . ?
P2 C23 C28 C27 -169.88(13) . . . . ?
C28 N2 C29 C30 140.12(19) . . . . ?
Pt1 N2 C29 C30 -43.4(2) . . . . ?
N2 C29 C30 C31 -1.8(3) . . . . ?
N2 C29 C30 C32 173.04(18) . . . . ?
C23 P2 C33 C38 -111.71(14) . . . . ?
C39 P2 C33 C38 136.35(14) . . . . ?
Pt1 P2 C33 C38 1.05(16) . . . . ?
C23 P2 C33 C34 64.30(16) . . . . ?
C39 P2 C33 C34 -47.64(16) . . . . ?
Pt1 P2 C33 C34 177.06(12) . . . . ?
C38 C33 C34 C35 -0.8(3) . . . . ?
P2 C33 C34 C35 -176.84(14) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C34 C33 C38 C37 1.0(3) . . . . ?
P2 C33 C38 C37 177.05(15) . . . . ?
C36 C37 C38 C33 -0.4(3) . . . . ?
C23 P2 C39 C40 -139.37(14) . . . . ?
C33 P2 C39 C40 -27.86(16) . . . . ?
Pt1 P2 C39 C40 108.47(13) . . . . ?
C23 P2 C39 C44 42.87(15) . . . . ?
C33 P2 C39 C44 154.38(13) . . . . ?
Pt1 P2 C39 C44 -69.29(14) . . . . ?
C44 C39 C40 C41 -0.2(3) . . . . ?
P2 C39 C40 C41 -177.98(13) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C43 0.2(3) . . . . ?
C41 C42 C43 C44 -1.0(3) . . . . ?
C42 C43 C44 C39 1.1(3) . . . . ?
C40 C39 C44 C43 -0.5(3) . . . . ?
P2 C39 C44 C43 177.36(14) . . . . ?

_refine_diff_density_max         2.168
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.137

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# 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_b21050
_database_code_depnum_ccdc_archive 'CCDC 2092272'
loop_
_audit_author_name
_audit_author_address
'Paul Boyle'
;Western University
Canada
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H60 N2 O P2 Pd2'
_chemical_formula_weight         979.74
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'
O O 0.0106 0.0060 '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'

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

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

_cell_length_a                   10.568(4)
_cell_length_b                   11.581(3)
_cell_length_c                   18.826(5)
_cell_angle_alpha                95.004(9)
_cell_angle_beta                 101.514(13)
_cell_angle_gamma                91.357(9)
_cell_volume                     2247.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.64
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.910
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            171381
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.589
_diffrn_reflns_theta_max         37.802
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23901
_reflns_number_gt                16983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+1.4293P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23901
_refine_ls_number_parameters     684
_refine_ls_number_restraints     685
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.54667(7) 0.28659(8) 0.26561(4) 0.01730(9) Uani 0.864(7) 1 d . . P A 3
Pd2 Pd 0.80232(9) 0.34697(6) 0.25577(4) 0.02012(9) Uani 0.864(7) 1 d . . P A 3
Pd1' Pd 0.5303(7) 0.2775(4) 0.2758(4) 0.0236(7) Uani 0.136(7) 1 d . . P A 4
Pd2' Pd 0.7801(9) 0.3378(4) 0.2567(3) 0.0221(8) Uani 0.136(7) 1 d . . P A 4
P1 P 0.52122(5) 0.17622(4) 0.35159(2) 0.02489(8) Uani 1 1 d . . . . .
P2 P 0.85058(4) 0.53093(4) 0.26989(2) 0.02288(8) Uani 1 1 d . . . . .
C1 C 0.39289(17) 0.38255(15) 0.28361(10) 0.0285(3) Uani 1 1 d . . . . .
H1A H 0.422130 0.463774 0.297612 0.043 Uiso 1 1 calc R U . A 3
H1B H 0.357225 0.352170 0.322809 0.043 Uiso 1 1 calc R U . A 3
H1C H 0.326056 0.377411 0.238998 0.043 Uiso 1 1 calc R U . A 3
C2 C 0.98042(18) 0.30197(17) 0.30568(10) 0.0332(4) Uani 1 1 d . . . . .
H2A H 1.023078 0.261184 0.269734 0.050 Uiso 1 1 calc R U . A 3
H2B H 0.971930 0.251013 0.343521 0.050 Uiso 1 1 calc R U . A 3
H2C H 1.032199 0.372008 0.327857 0.050 Uiso 1 1 calc R U . A 3
N1 N 0.70829(14) 0.17379(12) 0.25355(7) 0.0258(3) Uani 1 1 d . . . . .
C3 C 0.72808(18) 0.11279(15) 0.18426(9) 0.0276(3) Uani 1 1 d . . . . .
H3A H 0.821402 0.099276 0.188891 0.033 Uiso 1 1 calc R U . . .
H3B H 0.703643 0.164734 0.145130 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6529(2) -0.00369(15) 0.16051(10) 0.0333(4) Uani 1 1 d . . . . .
H4 H 0.674871 -0.054911 0.200944 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5078(2) 0.00863(18) 0.14429(11) 0.0402(4) Uani 1 1 d . . . . .
H5A H 0.483293 0.051804 0.101465 0.060 Uiso 1 1 calc R U . . .
H5B H 0.481907 0.050567 0.186242 0.060 Uiso 1 1 calc R U . . .
H5C H 0.464451 -0.068513 0.134685 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6951(3) -0.0617(2) 0.09355(13) 0.0507(6) Uani 1 1 d . . . . .
H6A H 0.656731 -0.140761 0.082706 0.076 Uiso 1 1 calc R U . . .
H6B H 0.789522 -0.064657 0.103128 0.076 Uiso 1 1 calc R U . . .
H6C H 0.666113 -0.017066 0.051846 0.076 Uiso 1 1 calc R U . . .
N2 N 0.61262(14) 0.39982(11) 0.19551(7) 0.0228(2) Uani 1 1 d . U . . .
C7 C 0.5696(2) 0.35366(18) 0.11784(10) 0.0204(3) Uani 0.843(3) 1 d D . P A 5
H7A H 0.492182 0.395021 0.096667 0.024 Uiso 0.843(3) 1 calc R U P A 5
H7B H 0.543007 0.270799 0.116305 0.024 Uiso 0.843(3) 1 calc R U P A 5
C8 C 0.6695(3) 0.3634(4) 0.06901(17) 0.0256(6) Uani 0.843(3) 1 d D . P A 5
H8 H 0.753226 0.335875 0.095561 0.031 Uiso 0.843(3) 1 calc R U P A 5
C9 C 0.6933(2) 0.4867(2) 0.05146(11) 0.0314(5) Uani 0.843(3) 1 d D . P A 5
H9A H 0.721334 0.536895 0.096843 0.047 Uiso 0.843(3) 1 calc R U P A 5
H9B H 0.760565 0.487764 0.022452 0.047 Uiso 0.843(3) 1 calc R U P A 5
H9C H 0.613210 0.514811 0.023766 0.047 Uiso 0.843(3) 1 calc R U P A 5
C10 C 0.6252(3) 0.2818(2) -0.00084(11) 0.0375(5) Uani 0.843(3) 1 d D . P A 5
H10A H 0.610525 0.203007 0.011964 0.056 Uiso 0.843(3) 1 calc R U P A 5
H10B H 0.544698 0.308595 -0.028869 0.056 Uiso 0.843(3) 1 calc R U P A 5
H10C H 0.692053 0.281548 -0.030183 0.056 Uiso 0.843(3) 1 calc R U P A 5
C7' C 0.5152(13) 0.3371(9) 0.1291(5) 0.025(2) Uani 0.157(3) 1 d D U P A 6
H7'1 H 0.521925 0.251957 0.128318 0.030 Uiso 0.157(3) 1 calc R U P A 6
H7'2 H 0.425372 0.356785 0.131545 0.030 Uiso 0.157(3) 1 calc R U P A 6
C8' C 0.5521(12) 0.3802(9) 0.0622(5) 0.032(2) Uani 0.157(3) 1 d D U P A 6
H8' H 0.541476 0.465764 0.062615 0.038 Uiso 0.157(3) 1 calc R U P A 6
C9' C 0.4622(15) 0.3176(11) -0.0047(5) 0.042(3) Uani 0.157(3) 1 d D U P A 6
H9'1 H 0.484107 0.343999 -0.048988 0.063 Uiso 0.157(3) 1 calc R U P A 6
H9'2 H 0.472445 0.233751 -0.004669 0.063 Uiso 0.157(3) 1 calc R U P A 6
H9'3 H 0.372380 0.335092 -0.003272 0.063 Uiso 0.157(3) 1 calc R U P A 6
C10' C 0.6917(17) 0.352(3) 0.0575(12) 0.041(4) Uani 0.157(3) 1 d D U P A 6
H10D H 0.712315 0.381148 0.013599 0.062 Uiso 0.157(3) 1 calc R U P A 6
H10E H 0.751030 0.389373 0.100574 0.062 Uiso 0.157(3) 1 calc R U P A 6
H10F H 0.700773 0.267935 0.055314 0.062 Uiso 0.157(3) 1 calc R U P A 6
C11 C 0.67431(18) 0.10680(14) 0.36901(9) 0.0273(3) Uani 1 1 d . . . . .
C12 C 0.74650(18) 0.10742(14) 0.31381(9) 0.0276(3) Uani 1 1 d . . . . .
C13 C 0.8567(2) 0.03949(17) 0.32226(10) 0.0368(4) Uani 1 1 d . . . . .
H13 H 0.905055 0.033107 0.284746 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8962(2) -0.01831(17) 0.38404(11) 0.0405(5) Uani 1 1 d . . . . .
H14 H 0.971523 -0.062408 0.388213 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8278(2) -0.01278(16) 0.43953(10) 0.0371(4) Uani 1 1 d . . . . .
H15 H 0.856709 -0.050891 0.482153 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7165(2) 0.04929(15) 0.43181(10) 0.0322(4) Uani 1 1 d . . . . .
H16 H 0.667960 0.053167 0.469276 0.039 Uiso 1 1 calc R U . . .
C17 C 0.39371(18) 0.06260(14) 0.32946(9) 0.0278(3) Uani 1 1 d . . . . .
C18 C 0.4051(2) -0.04483(15) 0.35894(11) 0.0343(4) Uani 1 1 d . . . . .
H18 H 0.481827 -0.060734 0.391926 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3047(2) -0.12743(17) 0.33989(14) 0.0426(5) Uani 1 1 d . . . . .
H19 H 0.312802 -0.200304 0.359591 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1935(2) -0.1048(2) 0.29280(17) 0.0537(6) Uani 1 1 d . . . . .
H20 H 0.124564 -0.161692 0.280480 0.064 Uiso 1 1 calc R U . . .
C21 C 0.1808(2) 0.0008(2) 0.26292(17) 0.0550(7) Uani 1 1 d . . . . .
H21 H 0.103898 0.015787 0.229812 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2808(2) 0.08417(18) 0.28162(13) 0.0393(4) Uani 1 1 d . . . . .
H22 H 0.271991 0.156694 0.261515 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5025(2) 0.24470(15) 0.43964(9) 0.0314(4) Uani 1 1 d . . . . .
C24 C 0.5870(2) 0.33600(19) 0.47196(11) 0.0429(5) Uani 1 1 d . . . . .
H24 H 0.652036 0.361520 0.447924 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5776(3) 0.3910(2) 0.53957(12) 0.0509(6) Uani 1 1 d . . . . .
H25 H 0.635964 0.453903 0.561145 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4845(3) 0.35470(19) 0.57499(11) 0.0501(6) Uani 1 1 d . . . . .
H26 H 0.478637 0.391824 0.621186 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3997(3) 0.26432(19) 0.54330(12) 0.0496(6) Uani 1 1 d . . . . .
H27 H 0.334873 0.239171 0.567586 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4085(2) 0.20918(17) 0.47544(11) 0.0413(5) Uani 1 1 d . . . . .
H28 H 0.349326 0.146889 0.453823 0.050 Uiso 1 1 calc R U . . .
C29 C 0.69330(15) 0.59325(13) 0.25142(8) 0.0212(3) Uani 1 1 d . . . . .
C30 C 0.59314(15) 0.52010(13) 0.20894(8) 0.0215(3) Uani 1 1 d . . . . .
C31 C 0.47483(17) 0.57126(14) 0.18383(9) 0.0268(3) Uani 1 1 d . . . . .
H31 H 0.406805 0.525890 0.152310 0.032 Uiso 1 1 calc R U . . .
C32 C 0.45569(18) 0.68633(15) 0.20416(9) 0.0284(3) Uani 1 1 d . . . . .
H32 H 0.374545 0.718335 0.187005 0.034 Uiso 1 1 calc R U . . .
C33 C 0.55400(18) 0.75565(14) 0.24945(10) 0.0287(3) Uani 1 1 d . . . . .
H33 H 0.539634 0.833887 0.264424 0.034 Uiso 1 1 calc R U . . .
C34 C 0.67263(17) 0.70906(14) 0.27227(9) 0.0267(3) Uani 1 1 d . . . . .
H34 H 0.740871 0.756056 0.302410 0.032 Uiso 1 1 calc R U . . .
C35 C 0.9315(10) 0.5994(10) 0.3599(3) 0.0260(14) Uani 0.67(2) 1 d D . P A 7
C36 C 1.0517(5) 0.6563(7) 0.3735(4) 0.0290(10) Uani 0.67(2) 1 d D . P A 7
H36 H 1.098593 0.658923 0.335461 0.035 Uiso 0.67(2) 1 calc R U P A 7
C37 C 1.1043(7) 0.7096(9) 0.4426(4) 0.0381(15) Uani 0.67(2) 1 d D . P A 7
H37 H 1.187699 0.746939 0.451759 0.046 Uiso 0.67(2) 1 calc R U P A 7
C38 C 1.0363(8) 0.7087(9) 0.4979(4) 0.0385(15) Uani 0.67(2) 1 d D . P A 7
H38 H 1.070372 0.749141 0.544133 0.046 Uiso 0.67(2) 1 calc R U P A 7
C39 C 0.9187(6) 0.6488(10) 0.4857(3) 0.0483(17) Uani 0.67(2) 1 d D . P A 7
H39 H 0.874079 0.644087 0.524448 0.058 Uiso 0.67(2) 1 calc R U P A 7
C40 C 0.8649(6) 0.5952(9) 0.4169(3) 0.0378(13) Uani 0.67(2) 1 d D . P A 7
H40 H 0.782745 0.555623 0.408569 0.045 Uiso 0.67(2) 1 calc R U P A 7
C35' C 0.9214(19) 0.5918(18) 0.3590(8) 0.026(3) Uani 0.33(2) 1 d D . P A 8
C36' C 1.020(2) 0.6757(15) 0.3700(8) 0.044(3) Uani 0.33(2) 1 d D . P A 8
H36' H 1.051643 0.700402 0.329562 0.052 Uiso 0.33(2) 1 calc R U P A 8
C37' C 1.075(2) 0.7245(17) 0.4407(8) 0.045(4) Uani 0.33(2) 1 d D . P A 8
H37' H 1.139073 0.785662 0.448320 0.054 Uiso 0.33(2) 1 calc R U P A 8
C38' C 1.0334(18) 0.6818(14) 0.4999(8) 0.036(2) Uani 0.33(2) 1 d D . P A 8
H38' H 1.074776 0.709698 0.548097 0.043 Uiso 0.33(2) 1 calc R U P A 8
C39' C 0.9350(13) 0.6013(15) 0.4893(5) 0.041(2) Uani 0.33(2) 1 d D . P A 8
H39' H 0.901781 0.578514 0.529528 0.049 Uiso 0.33(2) 1 calc R U P A 8
C40' C 0.8829(12) 0.5522(14) 0.4192(5) 0.035(2) Uani 0.33(2) 1 d D . P A 8
H40' H 0.819732 0.490298 0.412423 0.042 Uiso 0.33(2) 1 calc R U P A 8
C41 C 0.9442(4) 0.5955(4) 0.2081(3) 0.0301(11) Uani 0.813(7) 1 d D . P A 1
C42 C 1.0359(4) 0.5290(5) 0.1830(3) 0.0547(15) Uani 0.813(7) 1 d D . P A 1
H42 H 1.052406 0.454142 0.198747 0.066 Uiso 0.813(7) 1 calc R U P A 1
C43 C 1.1043(6) 0.5731(7) 0.1339(4) 0.079(2) Uani 0.813(7) 1 d D . P A 1
H43 H 1.166734 0.527547 0.116005 0.095 Uiso 0.813(7) 1 calc R U P A 1
C44 C 1.0814(4) 0.6816(5) 0.1118(3) 0.0662(17) Uani 0.813(7) 1 d D . P A 1
H44 H 1.129860 0.711805 0.079658 0.079 Uiso 0.813(7) 1 calc R U P A 1
C45 C 0.9899(3) 0.7463(4) 0.1354(2) 0.0571(11) Uani 0.813(7) 1 d D . P A 1
H45 H 0.973521 0.820868 0.119028 0.069 Uiso 0.813(7) 1 calc R U P A 1
C46 C 0.9199(3) 0.7039(3) 0.18372(17) 0.0413(7) Uani 0.813(7) 1 d D . P A 1
H46 H 0.855524 0.749203 0.199862 0.050 Uiso 0.813(7) 1 calc R U P A 1
C41' C 0.9251(15) 0.5771(15) 0.2067(11) 0.017(2) Uani 0.187(7) 1 d D . P A 2
C42' C 1.0518(14) 0.5423(13) 0.2070(9) 0.031(3) Uani 0.187(7) 1 d D . P A 2
H42' H 1.091899 0.494552 0.242868 0.037 Uiso 0.187(7) 1 calc R U P A 2
C43' C 1.1185(18) 0.5764(16) 0.1561(11) 0.042(4) Uani 0.187(7) 1 d D . P A 2
H43' H 1.205933 0.556067 0.159441 0.050 Uiso 0.187(7) 1 calc R U P A 2
C44' C 1.0616(15) 0.6390(15) 0.1009(10) 0.044(4) Uani 0.187(7) 1 d D . P A 2
H44' H 1.105070 0.654332 0.062969 0.053 Uiso 0.187(7) 1 calc R U P A 2
C45' C 0.9409(15) 0.6792(18) 0.1012(8) 0.058(5) Uani 0.187(7) 1 d D . P A 2
H45' H 0.904187 0.730223 0.066563 0.070 Uiso 0.187(7) 1 calc R U P A 2
C46' C 0.8718(12) 0.6455(14) 0.1521(7) 0.043(4) Uani 0.187(7) 1 d D . P A 2
H46' H 0.785932 0.669947 0.149494 0.052 Uiso 0.187(7) 1 calc R U P A 2
O1S O 0.0390(2) 0.0692(3) 0.10037(13) 0.0918(8) Uani 1 1 d . . . . .
C1S C 0.1585(3) 0.0573(4) 0.0772(2) 0.0933(13) Uani 1 1 d . . . . .
H1S1 H 0.143403 0.022535 0.026098 0.112 Uiso 1 1 calc R U . . .
H1S2 H 0.214859 0.006497 0.108176 0.112 Uiso 1 1 calc R U . . .
C2S C 0.2215(3) 0.1778(4) 0.08363(19) 0.0829(11) Uani 1 1 d . . . . .
H2S1 H 0.292260 0.189758 0.127128 0.100 Uiso 1 1 calc R U . . .
H2S2 H 0.256726 0.190395 0.039851 0.100 Uiso 1 1 calc R U . . .
C3S C 0.1138(4) 0.2576(5) 0.0905(2) 0.1082(15) Uani 1 1 d . . . . .
H3S1 H 0.129441 0.301102 0.139266 0.130 Uiso 1 1 calc R U . . .
H3S2 H 0.104576 0.313514 0.053046 0.130 Uiso 1 1 calc R U . . .
C4S C -0.0034(3) 0.1784(4) 0.0791(2) 0.0969(14) Uani 1 1 d . . . . .
H4S1 H -0.064513 0.209135 0.108899 0.116 Uiso 1 1 calc R U . . .
H4S2 H -0.047652 0.171079 0.027244 0.116 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.0569(19) . ?
Pd1 N2 2.1385(19) . ?
Pd1 P1 2.2011(13) . ?
Pd1 N1 2.2101(16) . ?
Pd1 Pd2 2.8207(13) . ?
Pd2 C2 2.030(2) . ?
Pd2 P2 2.1599(11) . ?
Pd2 N1 2.2106(18) . ?
Pd2 N2 2.2254(16) . ?
Pd1' C1 1.936(7) . ?
Pd1' P1 1.940(7) . ?
Pd1' N1 2.343(8) . ?
Pd1' N2 2.427(9) . ?
Pd1' Pd2' 2.814(6) . ?
Pd2' N1 2.021(7) . ?
Pd2' N2 2.089(6) . ?
Pd2' C2 2.199(8) . ?
Pd2' P2 2.317(6) . ?
P1 C11 1.8076(19) . ?
P1 C17 1.8213(19) . ?
P1 C23 1.8235(18) . ?
P2 C41' 1.670(16) . ?
P2 C35' 1.772(16) . ?
P2 C29 1.8097(17) . ?
P2 C35 1.840(7) . ?
P2 C41 1.862(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1 C12 1.423(2) . ?
N1 C3 1.483(2) . ?
C3 C4 1.534(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.515(3) . ?
C4 C6 1.527(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N2 C30 1.421(2) . ?
N2 C7 1.489(2) . ?
N2 C7' 1.563(10) . ?
C7 C8 1.540(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.519(5) . ?
C8 C10 1.536(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7' C8' 1.511(13) . ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?
C8' C9' 1.531(12) . ?
C8' C10' 1.536(15) . ?
C8' H8' 1.0000 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C12 1.407(3) . ?
C11 C16 1.407(2) . ?
C12 C13 1.411(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.386(3) . ?
C17 C18 1.404(2) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.381(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.396(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.399(2) . ?
C29 C30 1.407(2) . ?
C30 C31 1.409(2) . ?
C31 C32 1.385(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.384(7) . ?
C35 C40 1.399(7) . ?
C36 C37 1.393(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C35' C36' 1.383(13) . ?
C35' C40' 1.389(13) . ?
C36' C37' 1.404(12) . ?
C36' H36' 0.9500 . ?
C37' C38' 1.400(13) . ?
C37' H37' 0.9500 . ?
C38' C39' 1.352(12) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.390(10) . ?
C39' H39' 0.9500 . ?
C40' H40' 0.9500 . ?
C41 C42 1.383(6) . ?
C41 C46 1.386(5) . ?
C42 C43 1.402(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.357(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C41' C46' 1.391(14) . ?
C41' C42' 1.406(13) . ?
C42' C43' 1.376(14) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.368(16) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.369(14) . ?
C44' H44' 0.9500 . ?
C45' C46' 1.390(12) . ?
C45' H45' 0.9500 . ?
C46' H46' 0.9500 . ?
O1S C4S 1.415(5) . ?
O1S C1S 1.422(4) . ?
C1S C2S 1.516(6) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.501(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.492(6) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N2 96.22(8) . . ?
C1 Pd1 P1 90.67(7) . . ?
N2 Pd1 P1 167.69(5) . . ?
C1 Pd1 N1 174.98(9) . . ?
N2 Pd1 N1 88.76(7) . . ?
P1 Pd1 N1 84.32(5) . . ?
C1 Pd1 Pd2 133.13(7) . . ?
N2 Pd1 Pd2 51.09(4) . . ?
P1 Pd1 Pd2 117.19(3) . . ?
N1 Pd1 Pd2 50.36(5) . . ?
C2 Pd2 P2 94.54(7) . . ?
C2 Pd2 N1 95.41(8) . . ?
P2 Pd2 N1 164.70(6) . . ?
C2 Pd2 N2 176.44(8) . . ?
P2 Pd2 N2 84.12(5) . . ?
N1 Pd2 N2 86.58(6) . . ?
C2 Pd2 Pd1 134.95(7) . . ?
P2 Pd2 Pd1 114.92(4) . . ?
N1 Pd2 Pd1 50.35(4) . . ?
N2 Pd2 Pd1 48.40(5) . . ?
C1 Pd1' P1 102.9(5) . . ?
C1 Pd1' N1 170.0(4) . . ?
P1 Pd1' N1 86.93(18) . . ?
C1 Pd1' N2 90.7(2) . . ?
P1 Pd1' N2 162.2(3) . . ?
N1 Pd1' N2 79.2(3) . . ?
C1 Pd1' Pd2' 126.5(3) . . ?
P1 Pd1' Pd2' 116.0(2) . . ?
N1 Pd1' Pd2' 44.99(19) . . ?
N2 Pd1' Pd2' 46.26(17) . . ?
N1 Pd2' N2 95.5(4) . . ?
N1 Pd2' C2 96.06(15) . . ?
N2 Pd2' C2 165.5(5) . . ?
N1 Pd2' P2 174.0(4) . . ?
N2 Pd2' P2 83.48(13) . . ?
C2 Pd2' P2 86.0(3) . . ?
N1 Pd2' Pd1' 55.1(3) . . ?
N2 Pd2' Pd1' 57.0(3) . . ?
C2 Pd2' Pd1' 137.4(2) . . ?
P2 Pd2' Pd1' 120.0(2) . . ?
C11 P1 C17 107.74(8) . . ?
C11 P1 C23 105.43(8) . . ?
C17 P1 C23 103.94(9) . . ?
C11 P1 Pd1' 106.2(2) . . ?
C17 P1 Pd1' 115.76(16) . . ?
C23 P1 Pd1' 117.1(2) . . ?
C11 P1 Pd1 101.78(6) . . ?
C17 P1 Pd1 117.86(6) . . ?
C23 P1 Pd1 119.03(6) . . ?
C41' P2 C29 104.4(4) . . ?
C35' P2 C29 104.1(7) . . ?
C29 P2 C35 105.4(4) . . ?
C29 P2 C41 105.64(14) . . ?
C29 P2 Pd2 102.47(6) . . ?
C29 P2 Pd2' 97.5(2) . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pd2 C2 H2A 109.5 . . ?
Pd2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pd2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 N1 C3 112.33(13) . . ?
C12 N1 Pd2' 120.31(17) . . ?
C3 N1 Pd2' 106.3(2) . . ?
C12 N1 Pd1 112.93(11) . . ?
C3 N1 Pd1 125.49(10) . . ?
C12 N1 Pd2 118.85(11) . . ?
C3 N1 Pd2 103.57(11) . . ?
Pd1 N1 Pd2 79.30(6) . . ?
C12 N1 Pd1' 106.6(2) . . ?
C3 N1 Pd1' 128.67(17) . . ?
Pd2' N1 Pd1' 79.94(17) . . ?
N1 C3 C4 115.91(15) . . ?
N1 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
N1 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 C6 109.75(18) . . ?
C5 C4 C3 112.79(15) . . ?
C6 C4 C3 109.54(18) . . ?
C5 C4 H4 108.2 . . ?
C6 C4 H4 108.2 . . ?
C3 C4 H4 108.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C30 N2 C7 113.87(13) . . ?
C30 N2 C7' 114.4(4) . . ?
C30 N2 Pd2' 115.98(17) . . ?
C30 N2 Pd1 116.90(10) . . ?
C30 N2 Pd2 112.82(10) . . ?
Pd1 N2 Pd2 80.51(5) . . ?
C30 N2 Pd1' 114.60(19) . . ?
Pd2' N2 Pd1' 76.7(2) . . ?
N2 C7 C8 116.28(19) . . ?
N2 C7 H7A 108.2 . . ?
C8 C7 H7A 108.2 . . ?
N2 C7 H7B 108.2 . . ?
C8 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C10 111.1(3) . . ?
C9 C8 C7 113.4(3) . . ?
C10 C8 C7 108.8(2) . . ?
C9 C8 H8 107.8 . . ?
C10 C8 H8 107.8 . . ?
C7 C8 H8 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8' C7' N2 105.8(8) . . ?
C8' C7' H7'1 110.6 . . ?
N2 C7' H7'1 110.6 . . ?
C8' C7' H7'2 110.6 . . ?
N2 C7' H7'2 110.6 . . ?
H7'1 C7' H7'2 108.7 . . ?
C7' C8' C9' 107.8(9) . . ?
C7' C8' C10' 111.7(12) . . ?
C9' C8' C10' 108.0(12) . . ?
C7' C8' H8' 109.8 . . ?
C9' C8' H8' 109.8 . . ?
C10' C8' H8' 109.8 . . ?
C8' C9' H9'1 109.5 . . ?
C8' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C8' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C8' C10' H10D 109.5 . . ?
C8' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C8' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C12 C11 C16 121.35(17) . . ?
C12 C11 P1 115.99(12) . . ?
C16 C11 P1 122.56(15) . . ?
C11 C12 C13 116.23(16) . . ?
C11 C12 N1 120.70(15) . . ?
C13 C12 N1 123.08(17) . . ?
C14 C13 C12 121.7(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 121.17(19) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.72(17) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C11 120.68(19) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 119.10(18) . . ?
C22 C17 P1 118.11(14) . . ?
C18 C17 P1 122.79(15) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C17 120.50(19) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C28 C23 C24 118.75(18) . . ?
C28 C23 P1 123.02(15) . . ?
C24 C23 P1 118.23(16) . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.4(2) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C34 C29 C30 121.19(15) . . ?
C34 C29 P2 123.09(13) . . ?
C30 C29 P2 115.52(12) . . ?
C29 C30 C31 116.88(14) . . ?
C29 C30 N2 119.92(14) . . ?
C31 C30 N2 123.16(14) . . ?
C32 C31 C30 121.35(16) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 120.77(16) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.03(15) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C29 120.60(16) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C36 C35 C40 118.9(5) . . ?
C36 C35 P2 123.8(5) . . ?
C40 C35 P2 117.2(5) . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.6(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 119.6(6) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 120.1(5) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C36' C35' C40' 118.8(12) . . ?
C36' C35' P2 120.5(11) . . ?
C40' C35' P2 120.6(11) . . ?
C35' C36' C37' 120.1(12) . . ?
C35' C36' H36' 119.9 . . ?
C37' C36' H36' 119.9 . . ?
C38' C37' C36' 119.1(12) . . ?
C38' C37' H37' 120.5 . . ?
C36' C37' H37' 120.5 . . ?
C39' C38' C37' 120.8(12) . . ?
C39' C38' H38' 119.6 . . ?
C37' C38' H38' 119.6 . . ?
C38' C39' C40' 119.6(10) . . ?
C38' C39' H39' 120.2 . . ?
C40' C39' H39' 120.2 . . ?
C35' C40' C39' 121.2(10) . . ?
C35' C40' H40' 119.4 . . ?
C39' C40' H40' 119.4 . . ?
C42 C41 C46 119.6(4) . . ?
C42 C41 P2 117.9(3) . . ?
C46 C41 P2 122.4(3) . . ?
C41 C42 C43 119.4(5) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.0(3) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46' C41' C42' 116.5(13) . . ?
C46' C41' P2 125.6(10) . . ?
C42' C41' P2 117.9(10) . . ?
C43' C42' C41' 120.9(13) . . ?
C43' C42' H42' 119.5 . . ?
C41' C42' H42' 119.5 . . ?
C44' C43' C42' 121.4(13) . . ?
C44' C43' H43' 119.3 . . ?
C42' C43' H43' 119.3 . . ?
C43' C44' C45' 118.9(13) . . ?
C43' C44' H44' 120.5 . . ?
C45' C44' H44' 120.5 . . ?
C44' C45' C46' 120.2(12) . . ?
C44' C45' H45' 119.9 . . ?
C46' C45' H45' 119.9 . . ?
C45' C46' C41' 121.7(11) . . ?
C45' C46' H46' 119.1 . . ?
C41' C46' H46' 119.1 . . ?
C4S O1S C1S 104.3(3) . . ?
O1S C1S C2S 107.2(3) . . ?
O1S C1S H1S1 110.3 . . ?
C2S C1S H1S1 110.3 . . ?
O1S C1S H1S2 110.3 . . ?
C2S C1S H1S2 110.3 . . ?
H1S1 C1S H1S2 108.5 . . ?
C3S C2S C1S 104.1(3) . . ?
C3S C2S H2S1 110.9 . . ?
C1S C2S H2S1 110.9 . . ?
C3S C2S H2S2 110.9 . . ?
C1S C2S H2S2 110.9 . . ?
H2S1 C2S H2S2 108.9 . . ?
C4S C3S C2S 104.1(4) . . ?
C4S C3S H3S1 110.9 . . ?
C2S C3S H3S1 110.9 . . ?
C4S C3S H3S2 110.9 . . ?
C2S C3S H3S2 110.9 . . ?
H3S1 C3S H3S2 108.9 . . ?
O1S C4S C3S 107.0(3) . . ?
O1S C4S H4S1 110.3 . . ?
C3S C4S H4S1 110.3 . . ?
O1S C4S H4S2 110.3 . . ?
C3S C4S H4S2 110.3 . . ?
H4S1 C4S H4S2 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C3 C4 60.7(2) . . . . ?
Pd2' N1 C3 C4 -165.8(2) . . . . ?
Pd1 N1 C3 C4 -83.41(18) . . . . ?
Pd2 N1 C3 C4 -169.83(12) . . . . ?
Pd1' N1 C3 C4 -75.7(3) . . . . ?
N1 C3 C4 C5 63.9(2) . . . . ?
N1 C3 C4 C6 -173.53(16) . . . . ?
C30 N2 C7 C8 87.3(2) . . . . ?
N2 C7 C8 C9 -72.4(3) . . . . ?
N2 C7 C8 C10 163.5(2) . . . . ?
C30 N2 C7' C8' 71.5(9) . . . . ?
N2 C7' C8' C9' 178.0(9) . . . . ?
N2 C7' C8' C10' 59.5(14) . . . . ?
C17 P1 C11 C12 105.15(14) . . . . ?
C23 P1 C11 C12 -144.32(13) . . . . ?
Pd1' P1 C11 C12 -19.5(2) . . . . ?
Pd1 P1 C11 C12 -19.44(14) . . . . ?
C17 P1 C11 C16 -71.21(16) . . . . ?
C23 P1 C11 C16 39.32(17) . . . . ?
Pd1' P1 C11 C16 164.2(2) . . . . ?
Pd1 P1 C11 C16 164.19(14) . . . . ?
C16 C11 C12 C13 5.1(3) . . . . ?
P1 C11 C12 C13 -171.27(14) . . . . ?
C16 C11 C12 N1 -174.78(16) . . . . ?
P1 C11 C12 N1 8.8(2) . . . . ?
C3 N1 C12 C11 -141.39(16) . . . . ?
Pd2' N1 C12 C11 92.3(3) . . . . ?
Pd1 N1 C12 C11 7.4(2) . . . . ?
Pd2 N1 C12 C11 97.56(18) . . . . ?
Pd1' N1 C12 C11 4.4(2) . . . . ?
C3 N1 C12 C13 38.7(2) . . . . ?
Pd2' N1 C12 C13 -87.6(3) . . . . ?
Pd1 N1 C12 C13 -172.52(15) . . . . ?
Pd2 N1 C12 C13 -82.36(19) . . . . ?
Pd1' N1 C12 C13 -175.5(2) . . . . ?
C11 C12 C13 C14 -4.2(3) . . . . ?
N1 C12 C13 C14 175.73(18) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C13 C14 C15 C16 1.7(3) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
C12 C11 C16 C15 -2.9(3) . . . . ?
P1 C11 C16 C15 173.32(14) . . . . ?
C11 P1 C17 C22 -148.80(15) . . . . ?
C23 P1 C17 C22 99.66(16) . . . . ?
Pd1' P1 C17 C22 -30.1(3) . . . . ?
Pd1 P1 C17 C22 -34.50(17) . . . . ?
C11 P1 C17 C18 31.43(17) . . . . ?
C23 P1 C17 C18 -80.11(16) . . . . ?
Pd1' P1 C17 C18 150.1(3) . . . . ?
Pd1 P1 C17 C18 145.73(13) . . . . ?
C22 C17 C18 C19 0.2(3) . . . . ?
P1 C17 C18 C19 179.99(15) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C21 C22 C17 0.5(4) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
P1 C17 C22 C21 180.0(2) . . . . ?
C11 P1 C23 C28 -113.09(18) . . . . ?
C17 P1 C23 C28 0.13(19) . . . . ?
Pd1' P1 C23 C28 129.2(3) . . . . ?
Pd1 P1 C23 C28 133.63(16) . . . . ?
C11 P1 C23 C24 66.62(18) . . . . ?
C17 P1 C23 C24 179.83(16) . . . . ?
Pd1' P1 C23 C24 -51.1(3) . . . . ?
Pd1 P1 C23 C24 -46.66(18) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
P1 C23 C24 C25 -179.55(18) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C24 C23 C28 C27 -0.4(3) . . . . ?
P1 C23 C28 C27 179.31(18) . . . . ?
C26 C27 C28 C23 0.2(4) . . . . ?
C41' P2 C29 C34 -78.4(8) . . . . ?
C35' P2 C29 C34 40.0(6) . . . . ?
C35 P2 C29 C34 36.4(3) . . . . ?
C41 P2 C29 C34 -71.4(2) . . . . ?
Pd2 P2 C29 C34 162.44(12) . . . . ?
Pd2' P2 C29 C34 160.42(19) . . . . ?
C41' P2 C29 C30 96.5(8) . . . . ?
C35' P2 C29 C30 -145.1(6) . . . . ?
C35 P2 C29 C30 -148.7(3) . . . . ?
C41 P2 C29 C30 103.5(2) . . . . ?
Pd2 P2 C29 C30 -22.67(12) . . . . ?
Pd2' P2 C29 C30 -24.69(18) . . . . ?
C34 C29 C30 C31 4.8(2) . . . . ?
P2 C29 C30 C31 -170.15(12) . . . . ?
C34 C29 C30 N2 -172.87(14) . . . . ?
P2 C29 C30 N2 12.13(19) . . . . ?
C7 N2 C30 C29 -132.93(16) . . . . ?
C7' N2 C30 C29 -161.1(5) . . . . ?
Pd2' N2 C30 C29 10.7(3) . . . . ?
Pd1 N2 C30 C29 95.96(15) . . . . ?
Pd2 N2 C30 C29 5.22(18) . . . . ?
Pd1' N2 C30 C29 97.3(2) . . . . ?
C7 N2 C30 C31 49.5(2) . . . . ?
C7' N2 C30 C31 21.4(5) . . . . ?
Pd2' N2 C30 C31 -166.9(3) . . . . ?
Pd1 N2 C30 C31 -81.61(17) . . . . ?
Pd2 N2 C30 C31 -172.34(13) . . . . ?
Pd1' N2 C30 C31 -80.2(2) . . . . ?
C29 C30 C31 C32 -4.2(2) . . . . ?
N2 C30 C31 C32 173.44(15) . . . . ?
C30 C31 C32 C33 0.9(3) . . . . ?
C31 C32 C33 C34 1.9(3) . . . . ?
C32 C33 C34 C29 -1.2(2) . . . . ?
C30 C29 C34 C33 -2.2(2) . . . . ?
P2 C29 C34 C33 172.37(13) . . . . ?
C29 P2 C35 C36 -125.8(9) . . . . ?
C29 P2 C35 C40 52.6(9) . . . . ?
C40 C35 C36 C37 -0.8(14) . . . . ?
P2 C35 C36 C37 177.6(7) . . . . ?
C35 C36 C37 C38 -1.4(13) . . . . ?
C36 C37 C38 C39 3.8(13) . . . . ?
C37 C38 C39 C40 -3.8(11) . . . . ?
C38 C39 C40 C35 1.5(10) . . . . ?
C36 C35 C40 C39 0.8(13) . . . . ?
P2 C35 C40 C39 -177.8(5) . . . . ?
C29 P2 C35' C36' -107.3(19) . . . . ?
C29 P2 C35' C40' 75.8(19) . . . . ?
C40' C35' C36' C37' -4(3) . . . . ?
P2 C35' C36' C37' 179.2(14) . . . . ?
C35' C36' C37' C38' 4(3) . . . . ?
C36' C37' C38' C39' -5(3) . . . . ?
C37' C38' C39' C40' 6(2) . . . . ?
C36' C35' C40' C39' 5(3) . . . . ?
P2 C35' C40' C39' -178.2(11) . . . . ?
C38' C39' C40' C35' -6(2) . . . . ?
C29 P2 C41 C42 -148.6(4) . . . . ?
C29 P2 C41 C46 27.7(4) . . . . ?
C46 C41 C42 C43 1.0(8) . . . . ?
P2 C41 C42 C43 177.3(5) . . . . ?
C41 C42 C43 C44 0.7(9) . . . . ?
C42 C43 C44 C45 -1.8(10) . . . . ?
C43 C44 C45 C46 1.2(8) . . . . ?
C42 C41 C46 C45 -1.6(7) . . . . ?
P2 C41 C46 C45 -177.7(3) . . . . ?
C44 C45 C46 C41 0.4(6) . . . . ?
C29 P2 C41' C46' -2(2) . . . . ?
C29 P2 C41' C42' 180.0(14) . . . . ?
C46' C41' C42' C43' 1(3) . . . . ?
P2 C41' C42' C43' 179.5(15) . . . . ?
C41' C42' C43' C44' -4(3) . . . . ?
C42' C43' C44' C45' 7(3) . . . . ?
C43' C44' C45' C46' -7(3) . . . . ?
C44' C45' C46' C41' 4(3) . . . . ?
C42' C41' C46' C45' -1(3) . . . . ?
P2 C41' C46' C45' -179.4(16) . . . . ?
C4S O1S C1S C2S 32.8(4) . . . . ?
O1S C1S C2S C3S -16.0(4) . . . . ?
C1S C2S C3S C4S -6.1(4) . . . . ?
C1S O1S C4S C3S -37.2(4) . . . . ?
C2S C3S C4S O1S 26.6(4) . . . . ?

_refine_diff_density_max         0.947
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.097

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
