# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_007b-22021
_database_code_depnum_ccdc_archive 'CCDC 2243696'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;

_vrf_PLAT972_007b-22021          
;
PROBLEM: 
RESPONSE: The difference map has peaks around Pd1. These peaks are likely 
from either Fourier truncations or artifacts created by the spherical form 
factor.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H49 B N2 P2 Pd'
_chemical_formula_sum            'C26 H49 B N2 P2 Pd'
_chemical_formula_weight         568.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.6371(3)
_cell_length_b                   19.9621(5)
_cell_length_c                   14.4091(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.290(3)
_cell_angle_gamma                90
_cell_volume                     2887.84(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40902
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      68.9140
_cell_measurement_theta_min      4.3600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69607
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.933
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4439
_reflns_number_total             5101
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -3.130
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1680P)²+2.9427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2222
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B), C10(H10A,H10B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
1.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
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 0.61697(4) 0.24378(2) 0.58730(3) 0.0404(2) Uani 1 1 d . . . . .
P1 P 0.72473(13) 0.34214(7) 0.57255(9) 0.0397(4) Uani 1 1 d . . . . .
P2 P 0.45535(13) 0.18198(7) 0.62462(9) 0.0404(4) Uani 1 1 d . . . . .
N1 N 0.5868(4) 0.3791(2) 0.6858(3) 0.0423(10) Uani 1 1 d . . . . .
N2 N 0.4414(4) 0.3004(2) 0.7029(3) 0.0423(10) Uani 1 1 d . . . . .
C1 C 0.7115(6) 0.1677(3) 0.5186(5) 0.0531(15) Uani 1 1 d . . . . .
H1A H 0.6446 0.1327 0.4883 0.064 Uiso 1 1 calc R U . . .
H1B H 0.7353 0.1896 0.4651 0.064 Uiso 1 1 calc R U . . .
C2 C 0.8341(7) 0.1341(4) 0.5867(5) 0.0594(16) Uani 1 1 d . . . . .
H2A H 0.8563 0.0951 0.5538 0.089 Uiso 1 1 calc R U . . .
H2B H 0.8172 0.1196 0.6465 0.089 Uiso 1 1 calc R U . . .
H2C H 0.9087 0.1658 0.6042 0.089 Uiso 1 1 calc R U . . .
C3 C 0.5176(6) 0.4069(3) 0.7436(4) 0.0432(12) Uani 1 1 d . . . . .
C4 C 0.5279(5) 0.4689(3) 0.7881(4) 0.0453(12) Uani 1 1 d . . . . .
H4 H 0.5902 0.5012 0.7821 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4427(6) 0.4825(3) 0.8426(4) 0.0491(13) Uani 1 1 d . . . . .
H5 H 0.4464 0.5250 0.8731 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3530(5) 0.4344(3) 0.8523(4) 0.0497(13) Uani 1 1 d . . . . .
H6 H 0.2969 0.4448 0.8897 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3433(5) 0.3714(3) 0.8086(4) 0.0460(13) Uani 1 1 d . . . . .
H7 H 0.2817 0.3390 0.8156 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4270(5) 0.3576(3) 0.7542(4) 0.0429(12) Uani 1 1 d . . . . .
C9 C 0.6962(5) 0.4061(3) 0.6595(4) 0.0443(12) Uani 1 1 d . . . . .
H9A H 0.7765 0.4113 0.7182 0.053 Uiso 1 1 calc R U . . .
H9B H 0.6726 0.4501 0.6268 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3822(7) 0.2355(3) 0.7016(5) 0.0491(14) Uani 1 1 d . . . . .
H10A H 0.2841 0.2379 0.6718 0.059 Uiso 1 1 calc R U . . .
H10B H 0.4049 0.2172 0.7690 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6465(5) 0.3829(3) 0.4494(4) 0.0465(13) Uani 1 1 d . . . . .
C12 C 0.5022(5) 0.4002(3) 0.4411(4) 0.0527(14) Uani 1 1 d . . . . .
H12A H 0.4580 0.3601 0.4547 0.079 Uiso 1 1 calc R U . . .
H12B H 0.4541 0.4162 0.3745 0.079 Uiso 1 1 calc R U . . .
H12C H 0.5025 0.4353 0.4888 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7153(6) 0.4466(3) 0.4332(4) 0.0529(14) Uani 1 1 d . . . . .
H13A H 0.7255 0.4775 0.4880 0.079 Uiso 1 1 calc R U . . .
H13B H 0.6614 0.4678 0.3716 0.079 Uiso 1 1 calc R U . . .
H13C H 0.8033 0.4354 0.4296 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6396(6) 0.3314(3) 0.3683(4) 0.0557(15) Uani 1 1 d . . . . .
H14A H 0.7300 0.3180 0.3726 0.084 Uiso 1 1 calc R U . . .
H14B H 0.5945 0.3514 0.3037 0.084 Uiso 1 1 calc R U . . .
H14C H 0.5899 0.2919 0.3769 0.084 Uiso 1 1 calc R U . . .
C15 C 0.9110(6) 0.3413(3) 0.6102(4) 0.0495(14) Uani 1 1 d . . . . .
C16 C 0.9796(6) 0.4109(3) 0.6322(5) 0.0578(16) Uani 1 1 d . . . . .
H16A H 0.9532 0.4379 0.5719 0.087 Uiso 1 1 calc R U . . .
H16B H 1.0765 0.4050 0.6557 0.087 Uiso 1 1 calc R U . . .
H16C H 0.9524 0.4337 0.6826 0.087 Uiso 1 1 calc R U . . .
C17 C 0.9549(6) 0.3048(3) 0.5335(5) 0.0555(15) Uani 1 1 d . . . . .
H17A H 0.9038 0.2633 0.5144 0.083 Uiso 1 1 calc R U . . .
H17B H 1.0500 0.2942 0.5610 0.083 Uiso 1 1 calc R U . . .
H17C H 0.9392 0.3335 0.4755 0.083 Uiso 1 1 calc R U . . .
C18 C 0.9555(6) 0.3005(3) 0.7074(4) 0.0571(16) Uani 1 1 d . . . . .
H18A H 0.9365 0.3262 0.7591 0.086 Uiso 1 1 calc R U . . .
H18B H 1.0513 0.2915 0.7269 0.086 Uiso 1 1 calc R U . . .
H18C H 0.9067 0.2580 0.6974 0.086 Uiso 1 1 calc R U . . .
C19 C 0.3072(5) 0.1627(3) 0.5131(4) 0.0480(13) Uani 1 1 d . . . . .
C20 C 0.2598(8) 0.2317(4) 0.4654(6) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.2416 0.2613 0.5138 0.102 Uiso 1 1 calc R U . . .
H20B H 0.1784 0.2260 0.4089 0.102 Uiso 1 1 calc R U . . .
H20C H 0.3295 0.2516 0.4435 0.102 Uiso 1 1 calc R U . . .
C21 C 0.3491(6) 0.1219(4) 0.4396(4) 0.0660(19) Uani 1 1 d . . . . .
H21A H 0.4252 0.1435 0.4279 0.099 Uiso 1 1 calc R U . . .
H21B H 0.2747 0.1190 0.3777 0.099 Uiso 1 1 calc R U . . .
H21C H 0.3745 0.0767 0.4658 0.099 Uiso 1 1 calc R U . . .
C22 C 0.1914(6) 0.1282(3) 0.5347(4) 0.0551(15) Uani 1 1 d . . . . .
H22A H 0.1690 0.1532 0.5856 0.083 Uiso 1 1 calc R U . . .
H22B H 0.2172 0.0824 0.5576 0.083 Uiso 1 1 calc R U . . .
H22C H 0.1137 0.1268 0.4746 0.083 Uiso 1 1 calc R U . . .
C23 C 0.5124(6) 0.1068(3) 0.7054(4) 0.0507(14) Uani 1 1 d . . . . .
C24 C 0.5495(8) 0.0491(3) 0.6467(5) 0.0643(17) Uani 1 1 d . . . . .
H24A H 0.4680 0.0299 0.6005 0.097 Uiso 1 1 calc R U . . .
H24B H 0.5982 0.0143 0.6925 0.097 Uiso 1 1 calc R U . . .
H24C H 0.6055 0.0667 0.6103 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6369(7) 0.1295(4) 0.7873(5) 0.0687(19) Uani 1 1 d . . . . .
H25A H 0.7030 0.1458 0.7587 0.103 Uiso 1 1 calc R U . . .
H25B H 0.6741 0.0917 0.8312 0.103 Uiso 1 1 calc R U . . .
H25C H 0.6137 0.1657 0.8247 0.103 Uiso 1 1 calc R U . . .
C26 C 0.4116(6) 0.0793(3) 0.7523(4) 0.0527(14) Uani 1 1 d . . . . .
H26A H 0.3798 0.1160 0.7840 0.079 Uiso 1 1 calc R U . . .
H26B H 0.4550 0.0453 0.8016 0.079 Uiso 1 1 calc R U . . .
H26C H 0.3360 0.0591 0.7012 0.079 Uiso 1 1 calc R U . . .
B1 B 0.5436(6) 0.3121(4) 0.6603(4) 0.0438(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3184(15) . ?
Pd1 P2 2.3189(14) . ?
Pd1 C1 2.226(6) . ?
Pd1 B1 2.029(7) . ?
P1 C9 1.881(6) . ?
P1 C11 1.879(5) . ?
P1 C15 1.873(6) . ?
P2 C10 1.883(6) . ?
P2 C19 1.882(5) . ?
P2 C23 1.873(6) . ?
N1 C3 1.396(7) . ?
N1 C9 1.442(7) . ?
N1 B1 1.422(8) . ?
N2 C8 1.396(7) . ?
N2 C10 1.439(7) . ?
N2 B1 1.433(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.382(8) . ?
C3 C8 1.420(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.539(8) . ?
C11 C13 1.522(8) . ?
C11 C14 1.541(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.552(9) . ?
C15 C17 1.521(8) . ?
C15 C18 1.552(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.547(9) . ?
C19 C21 1.515(8) . ?
C19 C22 1.531(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.555(9) . ?
C23 C25 1.523(9) . ?
C23 C26 1.546(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 153.99(6) . . ?
C1 Pd1 P1 103.15(18) . . ?
C1 Pd1 P2 102.61(18) . . ?
B1 Pd1 P1 76.39(19) . . ?
B1 Pd1 P2 78.23(19) . . ?
B1 Pd1 C1 175.3(2) . . ?
C9 P1 Pd1 108.66(17) . . ?
C11 P1 Pd1 112.06(19) . . ?
C11 P1 C9 102.5(3) . . ?
C15 P1 Pd1 118.3(2) . . ?
C15 P1 C9 101.6(3) . . ?
C15 P1 C11 111.9(3) . . ?
C10 P2 Pd1 108.5(2) . . ?
C19 P2 Pd1 112.74(18) . . ?
C19 P2 C10 103.1(3) . . ?
C23 P2 Pd1 117.2(2) . . ?
C23 P2 C10 101.6(3) . . ?
C23 P2 C19 112.0(3) . . ?
C3 N1 C9 129.7(5) . . ?
C3 N1 B1 109.8(5) . . ?
B1 N1 C9 120.2(5) . . ?
C8 N2 C10 128.3(5) . . ?
C8 N2 B1 108.9(5) . . ?
B1 N2 C10 122.1(5) . . ?
Pd1 C1 H1A 108.3 . . ?
Pd1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 Pd1 115.8(4) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
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 . . ?
N1 C3 C8 107.4(5) . . ?
C4 C3 N1 131.0(6) . . ?
C4 C3 C8 121.5(5) . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.7(6) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.8(6) . . ?
C8 C7 H7 121.1 . . ?
N2 C8 C3 108.2(5) . . ?
C7 C8 N2 131.4(5) . . ?
C7 C8 C3 120.4(5) . . ?
P1 C9 H9A 110.9 . . ?
P1 C9 H9B 110.9 . . ?
N1 C9 P1 104.1(4) . . ?
N1 C9 H9A 110.9 . . ?
N1 C9 H9B 110.9 . . ?
H9A C9 H9B 109.0 . . ?
P2 C10 H10A 110.8 . . ?
P2 C10 H10B 110.8 . . ?
N2 C10 P2 104.8(4) . . ?
N2 C10 H10A 110.8 . . ?
N2 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C12 C11 P1 106.8(4) . . ?
C12 C11 C14 107.1(5) . . ?
C13 C11 P1 114.9(4) . . ?
C13 C11 C12 108.6(5) . . ?
C13 C11 C14 110.3(5) . . ?
C14 C11 P1 108.8(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 115.6(4) . . ?
C17 C15 P1 110.1(4) . . ?
C17 C15 C16 109.9(5) . . ?
C17 C15 C18 109.2(5) . . ?
C18 C15 P1 104.1(4) . . ?
C18 C15 C16 107.6(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P2 104.8(4) . . ?
C21 C19 P2 110.5(4) . . ?
C21 C19 C20 107.3(6) . . ?
C21 C19 C22 110.0(5) . . ?
C22 C19 P2 114.9(4) . . ?
C22 C19 C20 109.0(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 110.1(4) . . ?
C25 C23 P2 105.3(5) . . ?
C25 C23 C24 109.3(6) . . ?
C25 C23 C26 108.6(5) . . ?
C26 C23 P2 115.3(4) . . ?
C26 C23 C24 108.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 B1 Pd1 128.3(4) . . ?
N1 B1 N2 105.6(5) . . ?
N2 B1 Pd1 126.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C9 N1 -15.7(4) . . . . ?
Pd1 P1 C11 C12 61.5(4) . . . . ?
Pd1 P1 C11 C13 -177.9(4) . . . . ?
Pd1 P1 C11 C14 -53.8(4) . . . . ?
Pd1 P1 C15 C16 -160.3(4) . . . . ?
Pd1 P1 C15 C17 74.5(4) . . . . ?
Pd1 P1 C15 C18 -42.5(5) . . . . ?
Pd1 P2 C10 N2 6.1(5) . . . . ?
Pd1 P2 C19 C20 -54.5(5) . . . . ?
Pd1 P2 C19 C21 60.7(5) . . . . ?
Pd1 P2 C19 C22 -174.1(4) . . . . ?
Pd1 P2 C23 C24 -74.0(5) . . . . ?
Pd1 P2 C23 C25 43.7(5) . . . . ?
Pd1 P2 C23 C26 163.3(4) . . . . ?
N1 C3 C4 C5 179.9(5) . . . . ?
N1 C3 C8 N2 -0.1(6) . . . . ?
N1 C3 C8 C7 -179.8(5) . . . . ?
C3 N1 C9 P1 -175.7(4) . . . . ?
C3 N1 B1 Pd1 -174.6(4) . . . . ?
C3 N1 B1 N2 1.6(6) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C4 C3 C8 N2 -178.9(5) . . . . ?
C4 C3 C8 C7 1.4(8) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C5 C6 C7 C8 0.1(8) . . . . ?
C6 C7 C8 N2 179.7(5) . . . . ?
C6 C7 C8 C3 -0.6(8) . . . . ?
C8 N2 C10 P2 -176.0(4) . . . . ?
C8 N2 B1 Pd1 174.7(4) . . . . ?
C8 N2 B1 N1 -1.6(6) . . . . ?
C8 C3 C4 C5 -1.6(8) . . . . ?
C9 P1 C11 C12 -54.8(4) . . . . ?
C9 P1 C11 C13 65.8(5) . . . . ?
C9 P1 C11 C14 -170.1(4) . . . . ?
C9 P1 C15 C16 -41.6(5) . . . . ?
C9 P1 C15 C17 -166.8(4) . . . . ?
C9 P1 C15 C18 76.3(4) . . . . ?
C9 N1 C3 C4 3.9(9) . . . . ?
C9 N1 C3 C8 -174.8(5) . . . . ?
C9 N1 B1 Pd1 -0.1(7) . . . . ?
C9 N1 B1 N2 176.1(4) . . . . ?
C10 P2 C19 C20 62.2(5) . . . . ?
C10 P2 C19 C21 177.5(5) . . . . ?
C10 P2 C19 C22 -57.3(5) . . . . ?
C10 P2 C23 C24 168.0(5) . . . . ?
C10 P2 C23 C25 -74.3(5) . . . . ?
C10 P2 C23 C26 45.3(5) . . . . ?
C10 N2 C8 C3 172.3(5) . . . . ?
C10 N2 C8 C7 -8.0(9) . . . . ?
C10 N2 B1 Pd1 2.8(8) . . . . ?
C10 N2 B1 N1 -173.5(5) . . . . ?
C11 P1 C9 N1 103.0(4) . . . . ?
C11 P1 C15 C16 67.1(5) . . . . ?
C11 P1 C15 C17 -58.1(5) . . . . ?
C11 P1 C15 C18 -175.0(4) . . . . ?
C15 P1 C9 N1 -141.1(4) . . . . ?
C15 P1 C11 C12 -162.9(4) . . . . ?
C15 P1 C11 C13 -42.4(5) . . . . ?
C15 P1 C11 C14 81.8(5) . . . . ?
C19 P2 C10 N2 -113.6(4) . . . . ?
C19 P2 C23 C24 58.6(5) . . . . ?
C19 P2 C23 C25 176.3(4) . . . . ?
C19 P2 C23 C26 -64.1(5) . . . . ?
C23 P2 C10 N2 130.2(4) . . . . ?
C23 P2 C19 C20 170.7(4) . . . . ?
C23 P2 C19 C21 -74.1(5) . . . . ?
C23 P2 C19 C22 51.1(5) . . . . ?
B1 N1 C3 C4 177.7(5) . . . . ?
B1 N1 C3 C8 -1.0(6) . . . . ?
B1 N1 C9 P1 11.0(6) . . . . ?
B1 N2 C8 C3 1.0(6) . . . . ?
B1 N2 C8 C7 -179.3(5) . . . . ?
B1 N2 C10 P2 -5.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mini2-22007
_database_code_depnum_ccdc_archive 'CCDC 2243698'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H51 B N2 P2 Pd'
_chemical_formula_sum            'C31 H51 B N2 P2 Pd'
_chemical_formula_weight         630.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H51 N2 B P2 Pd'
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'
B B 0.0013 0.0007 '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/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                   12.9206(9)
_cell_length_b                   17.1954(13)
_cell_length_c                   14.8970(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.790(7)
_cell_angle_gamma                90
_cell_volume                     3214.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4823
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.3000
_cell_measurement_theta_min      1.8600
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18745
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.840
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  64.00   0.50  116.75    --   20.00  54.00-180.00   98
  2  ω    -74.00 108.00   0.50  116.75    --   20.00  54.00-120.00  364
  3  ω    -74.00 -21.00   0.50  116.75    --   20.00  54.00  90.00  106
  4  ω      2.00  27.00   0.50  116.75    --   20.00  54.00  90.00   50
  5  ω    -55.00 -30.00   0.50  116.75    --   20.00  54.00-150.00   50
  6  ω     13.00  61.00   0.50  116.75    --   20.00  54.00-150.00   96
  7  ω     27.00  52.00   0.50  116.75    --   20.00  54.00  60.00   50
  8  ω    -66.00 -11.00   0.50  116.75    --   20.00  54.00 150.00  110
  9  ω    -15.00  10.00   0.50  116.75    --   20.00  54.00-180.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247692000
_diffrn_orient_matrix_UB_12      0.0274050000
_diffrn_orient_matrix_UB_13      -0.0237236000
_diffrn_orient_matrix_UB_21      -0.0441573000
_diffrn_orient_matrix_UB_22      -0.0020861000
_diffrn_orient_matrix_UB_23      -0.0387870000
_diffrn_orient_matrix_UB_31      -0.0250927000
_diffrn_orient_matrix_UB_32      0.0307615000
_diffrn_orient_matrix_UB_33      0.0184097000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4297
_reflns_number_total             6351
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      0.998
_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)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B), C23(H23A,H23B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C18(H18), C19(H19), C20(H20), C21(H21)
1.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
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 0.56813(2) 0.76832(2) 0.50420(2) 0.01289(9) Uani 1 1 d . . . . .
P1 P 0.38406(8) 0.78826(6) 0.47903(6) 0.0130(2) Uani 1 1 d . . . . .
P2 P 0.73577(8) 0.78931(6) 0.47434(6) 0.0141(2) Uani 1 1 d . . . . .
N1 N 0.4315(2) 0.86500(17) 0.34020(19) 0.0132(7) Uani 1 1 d . . . . .
N2 N 0.6103(2) 0.87338(18) 0.34640(19) 0.0145(7) Uani 1 1 d . . . . .
C1 C 0.6231(3) 0.6939(2) 0.6317(2) 0.0152(9) Uani 1 1 d . . . . .
H1A H 0.6896 0.6687 0.6247 0.018 Uiso 1 1 calc R U . . .
H1B H 0.6446 0.7310 0.6837 0.018 Uiso 1 1 calc R U . . .
C2 C 0.5628(3) 0.6322(2) 0.6660(2) 0.0179(9) Uani 1 1 d . . . . .
C3 C 0.5206(3) 0.6420(2) 0.7450(2) 0.0197(9) Uani 1 1 d . . . . .
H3 H 0.5309 0.6902 0.7771 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4647(3) 0.5830(2) 0.7767(3) 0.0222(10) Uani 1 1 d . . . . .
H4 H 0.4396 0.5913 0.8309 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4451(3) 0.5126(2) 0.7310(3) 0.0234(10) Uani 1 1 d . . . . .
H5 H 0.4049 0.4732 0.7520 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4858(3) 0.5008(2) 0.6532(3) 0.0263(11) Uani 1 1 d . . . . .
H6 H 0.4738 0.4526 0.6210 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5437(3) 0.5587(2) 0.6225(3) 0.0212(10) Uani 1 1 d . . . . .
H7 H 0.5716 0.5487 0.5701 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2915(3) 0.7018(2) 0.4676(2) 0.0161(9) Uani 1 1 d . . . . .
C9 C 0.3445(3) 0.6407(2) 0.4165(3) 0.0218(10) Uani 1 1 d . . . . .
H9A H 0.3489 0.6614 0.3562 0.033 Uiso 1 1 calc R U . . .
H9B H 0.3016 0.5930 0.4075 0.033 Uiso 1 1 calc R U . . .
H9C H 0.4163 0.6290 0.4534 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2868(3) 0.6689(2) 0.5631(2) 0.0211(9) Uani 1 1 d . . . . .
H10A H 0.3593 0.6614 0.6008 0.032 Uiso 1 1 calc R U . . .
H10B H 0.2493 0.6189 0.5549 0.032 Uiso 1 1 calc R U . . .
H10C H 0.2487 0.7055 0.5941 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1784(3) 0.7175(2) 0.4115(2) 0.0226(10) Uani 1 1 d . . . . .
H11A H 0.1475 0.7604 0.4398 0.034 Uiso 1 1 calc R U . . .
H11B H 0.1350 0.6707 0.4105 0.034 Uiso 1 1 calc R U . . .
H11C H 0.1801 0.7316 0.3481 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3562(3) 0.8640(2) 0.5620(2) 0.0176(9) Uani 1 1 d . . . . .
C13 C 0.4131(3) 0.9387(2) 0.5433(2) 0.0207(10) Uani 1 1 d . . . . .
H13A H 0.4893 0.9281 0.5509 0.031 Uiso 1 1 calc R U . . .
H13B H 0.4039 0.9792 0.5870 0.031 Uiso 1 1 calc R U . . .
H13C H 0.3825 0.9564 0.4800 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4086(3) 0.8381(2) 0.6616(2) 0.0235(10) Uani 1 1 d . . . . .
H14A H 0.4027 0.8799 0.7047 0.035 Uiso 1 1 calc R U . . .
H14B H 0.4840 0.8264 0.6665 0.035 Uiso 1 1 calc R U . . .
H14C H 0.3726 0.7915 0.6767 0.035 Uiso 1 1 calc R U . . .
C15 C 0.2376(3) 0.8814(2) 0.5529(3) 0.0256(10) Uani 1 1 d . . . . .
H15A H 0.2042 0.8957 0.4888 0.038 Uiso 1 1 calc R U . . .
H15B H 0.2303 0.9244 0.5941 0.038 Uiso 1 1 calc R U . . .
H15C H 0.2024 0.8350 0.5699 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3354(3) 0.8379(2) 0.3633(2) 0.0165(9) Uani 1 1 d . . . . .
H16A H 0.2967 0.8008 0.3162 0.020 Uiso 1 1 calc R U . . .
H16B H 0.2876 0.8819 0.3681 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4437(3) 0.9135(2) 0.2671(2) 0.0140(9) Uani 1 1 d . . . . .
C18 C 0.3700(3) 0.9527(2) 0.1998(2) 0.0174(9) Uani 1 1 d . . . . .
H18 H 0.2961 0.9509 0.1982 0.021 Uiso 1 1 calc R U . . .
C19 C 0.4077(3) 0.9951(2) 0.1341(2) 0.0201(10) Uani 1 1 d . . . . .
H19 H 0.3587 1.0228 0.0874 0.024 Uiso 1 1 calc R U . . .
C20 C 0.5165(3) 0.9976(2) 0.1359(2) 0.0204(10) Uani 1 1 d . . . . .
H20 H 0.5393 1.0256 0.0891 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5923(3) 0.9601(2) 0.2043(2) 0.0179(9) Uani 1 1 d . . . . .
H21 H 0.6663 0.9632 0.2063 0.021 Uiso 1 1 calc R U . . .
C22 C 0.5546(3) 0.9176(2) 0.2703(2) 0.0146(9) Uani 1 1 d . . . . .
C23 C 0.7232(3) 0.8687(2) 0.3857(2) 0.0163(9) Uani 1 1 d . . . . .
H23A H 0.7511 0.9185 0.4150 0.020 Uiso 1 1 calc R U . . .
H23B H 0.7620 0.8551 0.3381 0.020 Uiso 1 1 calc R U . . .
C24 C 0.8455(3) 0.8277(2) 0.5724(2) 0.0180(9) Uani 1 1 d . . . . .
C25 C 0.7889(3) 0.8875(2) 0.6226(3) 0.0283(11) Uani 1 1 d . . . . .
H25A H 0.7548 0.9276 0.5787 0.042 Uiso 1 1 calc R U . . .
H25B H 0.8414 0.9117 0.6734 0.042 Uiso 1 1 calc R U . . .
H25C H 0.7347 0.8608 0.6474 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9374(3) 0.8702(2) 0.5417(3) 0.0246(10) Uani 1 1 d . . . . .
H26A H 0.9715 0.8343 0.5066 0.037 Uiso 1 1 calc R U . . .
H26B H 0.9902 0.8883 0.5964 0.037 Uiso 1 1 calc R U . . .
H26C H 0.9086 0.9148 0.5028 0.037 Uiso 1 1 calc R U . . .
C27 C 0.8941(3) 0.7621(2) 0.6409(2) 0.0268(10) Uani 1 1 d . . . . .
H27A H 0.8369 0.7340 0.6599 0.040 Uiso 1 1 calc R U . . .
H27B H 0.9425 0.7848 0.6954 0.040 Uiso 1 1 calc R U . . .
H27C H 0.9338 0.7260 0.6107 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7793(3) 0.7045(2) 0.4119(2) 0.0167(9) Uani 1 1 d . . . . .
C29 C 0.6997(3) 0.6975(2) 0.3162(2) 0.0220(10) Uani 1 1 d . . . . .
H29A H 0.6271 0.6923 0.3247 0.033 Uiso 1 1 calc R U . . .
H29B H 0.7173 0.6516 0.2838 0.033 Uiso 1 1 calc R U . . .
H29C H 0.7043 0.7441 0.2795 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7709(3) 0.6284(2) 0.4645(3) 0.0261(10) Uani 1 1 d . . . . .
H30A H 0.8227 0.6294 0.5244 0.039 Uiso 1 1 calc R U . . .
H30B H 0.7858 0.5841 0.4283 0.039 Uiso 1 1 calc R U . . .
H30C H 0.6988 0.6236 0.4743 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8926(3) 0.7125(2) 0.3980(2) 0.0219(10) Uani 1 1 d . . . . .
H31A H 0.8982 0.7609 0.3647 0.033 Uiso 1 1 calc R U . . .
H31B H 0.9084 0.6683 0.3620 0.033 Uiso 1 1 calc R U . . .
H31C H 0.9436 0.7136 0.4583 0.033 Uiso 1 1 calc R U . . .
B1 B 0.5340(3) 0.8388(3) 0.3915(3) 0.0148(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3429(10) . ?
Pd1 P2 2.3407(10) . ?
Pd1 C1 2.260(3) . ?
Pd1 B1 2.032(4) . ?
P1 C8 1.889(4) . ?
P1 C12 1.889(4) . ?
P1 C16 1.892(3) . ?
P2 C23 1.878(4) . ?
P2 C24 1.896(4) . ?
P2 C28 1.887(4) . ?
N1 C16 1.443(4) . ?
N1 C17 1.411(4) . ?
N1 B1 1.434(5) . ?
N2 C22 1.411(4) . ?
N2 C23 1.439(4) . ?
N2 B1 1.446(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.477(5) . ?
C2 C3 1.419(4) . ?
C2 C7 1.415(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.549(5) . ?
C8 C10 1.547(4) . ?
C8 C11 1.525(5) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.539(5) . ?
C12 C14 1.542(5) . ?
C12 C15 1.535(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.382(5) . ?
C17 C22 1.424(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.553(5) . ?
C24 C26 1.553(5) . ?
C24 C27 1.550(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.551(5) . ?
C28 C30 1.542(5) . ?
C28 C31 1.532(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 153.77(4) . . ?
C1 Pd1 P1 108.72(9) . . ?
C1 Pd1 P2 97.33(9) . . ?
B1 Pd1 P1 76.60(12) . . ?
B1 Pd1 P2 77.27(12) . . ?
B1 Pd1 C1 174.32(15) . . ?
C8 P1 Pd1 119.72(12) . . ?
C8 P1 C16 101.93(17) . . ?
C12 P1 Pd1 109.93(13) . . ?
C12 P1 C8 112.71(16) . . ?
C12 P1 C16 102.22(17) . . ?
C16 P1 Pd1 108.43(11) . . ?
C23 P2 Pd1 108.44(12) . . ?
C23 P2 C24 102.24(17) . . ?
C23 P2 C28 101.60(16) . . ?
C24 P2 Pd1 117.60(11) . . ?
C28 P2 Pd1 111.89(12) . . ?
C28 P2 C24 113.15(17) . . ?
C17 N1 C16 129.5(3) . . ?
C17 N1 B1 109.8(3) . . ?
B1 N1 C16 120.6(3) . . ?
C22 N2 C23 129.1(3) . . ?
C22 N2 B1 108.7(3) . . ?
C23 N2 B1 121.7(3) . . ?
Pd1 C1 H1A 105.4 . . ?
Pd1 C1 H1B 105.4 . . ?
H1A C1 H1B 106.0 . . ?
C2 C1 Pd1 127.7(2) . . ?
C2 C1 H1A 105.4 . . ?
C2 C1 H1B 105.4 . . ?
C3 C2 C1 122.7(4) . . ?
C7 C2 C1 122.1(3) . . ?
C7 C2 C3 115.2(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.3(4) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 118.7 . . ?
C6 C7 C2 122.7(4) . . ?
C6 C7 H7 118.7 . . ?
C9 C8 P1 103.5(2) . . ?
C10 C8 P1 111.6(2) . . ?
C10 C8 C9 108.8(3) . . ?
C11 C8 P1 114.4(3) . . ?
C11 C8 C9 109.2(3) . . ?
C11 C8 C10 109.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 106.4(2) . . ?
C13 C12 C14 107.2(3) . . ?
C14 C12 P1 108.7(3) . . ?
C15 C12 P1 114.7(3) . . ?
C15 C12 C13 109.4(3) . . ?
C15 C12 C14 110.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 110.9 . . ?
P1 C16 H16B 110.9 . . ?
N1 C16 P1 104.2(2) . . ?
N1 C16 H16A 110.9 . . ?
N1 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
N1 C17 C22 107.4(3) . . ?
C18 C17 N1 131.7(3) . . ?
C18 C17 C22 120.9(3) . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C19 117.9(4) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(4) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 121.5 . . ?
C20 C21 C22 116.9(4) . . ?
C22 C21 H21 121.5 . . ?
N2 C22 C17 108.5(3) . . ?
C21 C22 N2 130.4(4) . . ?
C21 C22 C17 121.1(3) . . ?
P2 C23 H23A 111.0 . . ?
P2 C23 H23B 111.0 . . ?
N2 C23 P2 103.7(2) . . ?
N2 C23 H23A 111.0 . . ?
N2 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C25 C24 P2 104.5(3) . . ?
C26 C24 P2 114.9(2) . . ?
C26 C24 C25 108.2(3) . . ?
C27 C24 P2 111.4(3) . . ?
C27 C24 C25 109.2(3) . . ?
C27 C24 C26 108.5(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P2 107.6(2) . . ?
C30 C28 P2 109.8(2) . . ?
C30 C28 C29 106.8(3) . . ?
C31 C28 P2 113.8(3) . . ?
C31 C28 C29 109.2(3) . . ?
C31 C28 C30 109.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 B1 Pd1 128.2(3) . . ?
N1 B1 N2 105.6(3) . . ?
N2 B1 Pd1 126.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C8 C9 -35.6(3) . . . . ?
Pd1 P1 C8 C10 81.3(3) . . . . ?
Pd1 P1 C8 C11 -154.3(2) . . . . ?
Pd1 P1 C12 C13 59.6(3) . . . . ?
Pd1 P1 C12 C14 -55.6(3) . . . . ?
Pd1 P1 C12 C15 -179.3(2) . . . . ?
Pd1 P1 C16 N1 -14.5(3) . . . . ?
Pd1 P2 C23 N2 -16.6(2) . . . . ?
Pd1 P2 C24 C25 -38.8(3) . . . . ?
Pd1 P2 C24 C26 -157.1(2) . . . . ?
Pd1 P2 C24 C27 78.9(3) . . . . ?
Pd1 P2 C28 C29 63.7(2) . . . . ?
Pd1 P2 C28 C30 -52.2(3) . . . . ?
Pd1 P2 C28 C31 -175.1(2) . . . . ?
Pd1 C1 C2 C3 -106.9(4) . . . . ?
Pd1 C1 C2 C7 73.5(5) . . . . ?
N1 C17 C18 C19 -178.2(3) . . . . ?
N1 C17 C22 N2 -1.5(4) . . . . ?
N1 C17 C22 C21 178.2(3) . . . . ?
C1 C2 C3 C4 -179.5(4) . . . . ?
C1 C2 C7 C6 -179.0(4) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C3 C2 C7 C6 1.4(6) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C5 C6 C7 C2 -1.2(6) . . . . ?
C7 C2 C3 C4 0.1(6) . . . . ?
C8 P1 C12 C13 -164.1(2) . . . . ?
C8 P1 C12 C14 80.7(3) . . . . ?
C8 P1 C12 C15 -42.9(3) . . . . ?
C8 P1 C16 N1 -141.7(2) . . . . ?
C12 P1 C8 C9 -167.2(2) . . . . ?
C12 P1 C8 C10 -50.3(3) . . . . ?
C12 P1 C8 C11 74.1(3) . . . . ?
C12 P1 C16 N1 101.6(2) . . . . ?
C16 P1 C8 C9 83.9(3) . . . . ?
C16 P1 C8 C10 -159.2(3) . . . . ?
C16 P1 C8 C11 -34.8(3) . . . . ?
C16 P1 C12 C13 -55.4(3) . . . . ?
C16 P1 C12 C14 -170.6(2) . . . . ?
C16 P1 C12 C15 65.7(3) . . . . ?
C16 N1 C17 C18 4.1(6) . . . . ?
C16 N1 C17 C22 -175.3(3) . . . . ?
C16 N1 B1 Pd1 -3.7(5) . . . . ?
C16 N1 B1 N2 176.6(3) . . . . ?
C17 N1 C16 P1 -172.0(3) . . . . ?
C17 N1 B1 Pd1 179.7(3) . . . . ?
C17 N1 B1 N2 -0.1(4) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C18 C17 C22 N2 179.0(3) . . . . ?
C18 C17 C22 C21 -1.3(6) . . . . ?
C18 C19 C20 C21 -2.0(6) . . . . ?
C19 C20 C21 C22 1.8(6) . . . . ?
C20 C21 C22 N2 179.3(4) . . . . ?
C20 C21 C22 C17 -0.2(5) . . . . ?
C22 N2 C23 P2 -173.2(3) . . . . ?
C22 N2 B1 Pd1 179.4(3) . . . . ?
C22 N2 B1 N1 -0.8(4) . . . . ?
C22 C17 C18 C19 1.2(6) . . . . ?
C23 P2 C24 C25 79.8(3) . . . . ?
C23 P2 C24 C26 -38.5(3) . . . . ?
C23 P2 C24 C27 -162.4(2) . . . . ?
C23 P2 C28 C29 -51.8(3) . . . . ?
C23 P2 C28 C30 -167.7(3) . . . . ?
C23 P2 C28 C31 69.3(3) . . . . ?
C23 N2 C22 C17 -170.3(3) . . . . ?
C23 N2 C22 C21 10.1(6) . . . . ?
C23 N2 B1 Pd1 -8.1(5) . . . . ?
C23 N2 B1 N1 171.6(3) . . . . ?
C24 P2 C23 N2 -141.5(2) . . . . ?
C24 P2 C28 C29 -160.6(2) . . . . ?
C24 P2 C28 C30 83.4(3) . . . . ?
C24 P2 C28 C31 -39.5(3) . . . . ?
C28 P2 C23 N2 101.4(2) . . . . ?
C28 P2 C24 C25 -171.7(2) . . . . ?
C28 P2 C24 C26 69.9(3) . . . . ?
C28 P2 C24 C27 -54.0(3) . . . . ?
B1 N1 C16 P1 12.1(4) . . . . ?
B1 N1 C17 C18 -179.6(4) . . . . ?
B1 N1 C17 C22 0.9(4) . . . . ?
B1 N2 C22 C17 1.4(4) . . . . ?
B1 N2 C22 C21 -178.2(4) . . . . ?
B1 N2 C23 P2 16.1(4) . . . . ?

_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 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.835
####################################################################### 
# 
# 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_syn-23013_auto
_database_code_depnum_ccdc_archive 'CCDC 2243697'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H51 B N2 P2 Pd'
_chemical_formula_sum            'C27 H51 B N2 P2 Pd'
_chemical_formula_weight         582.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B P Pd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.85480(10)
_cell_length_b                   11.08790(10)
_cell_length_c                   17.8239(2)
_cell_angle_alpha                104.2180(10)
_cell_angle_beta                 94.7470(10)
_cell_angle_gamma                100.4430(10)
_cell_volume                     1466.62(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10726
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      77.7390
_cell_measurement_theta_min      2.5770
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    6.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15470
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         2.580
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00 109.00   0.50    0.21    --   99.22-125.00  30.00  142
  2  ω     49.00 105.00   0.50    0.21    --   99.22-125.00-150.00  112
  3  ω    -26.00  35.00   0.50    0.21    --  -47.25  19.00 -60.00  122
  4  ω    -26.00  33.00   0.50    0.21    --  -47.25  19.00   0.00  118
  5  ω    -26.00  36.00   0.50    0.21    --  -47.25  19.00  60.00  124
  6  ω     32.00  57.00   0.50    0.21    --   46.75-106.00  58.00   50
  7  ω     85.00 111.00   0.50    0.21    --  109.90-125.00 -30.00   52
  8  ω     47.00  97.00   0.50    0.21    --  109.90 -95.00-150.00  100
  9  ω     45.00 104.00   0.50    0.21    --   99.22-106.00  58.00  118
 10  ω     46.00  72.00   0.50    0.21    --  109.90-106.00  58.00   52
 11  ω     81.00 107.00   0.50    0.21    --   88.00-104.00 176.22   52
 12  ω     23.00  48.00   0.50    0.21    --   88.00-104.00 176.22   50
 13  ω     43.00  98.00   0.50    0.21    --  109.90 -77.00  90.00  110
 14  ω     36.00  67.00   0.50    0.21    --  109.90 -61.00  30.00   62
 15  ω     45.00  70.00   0.50    0.21    --  109.90 -61.00 -30.00   50
 16  ω     28.00  64.00   0.50    0.21    --   99.22 -61.00 -90.00   72
 17  ω     18.00  43.00   0.50    0.21    --   99.22 -45.00-150.00   50
 18  ω     19.00  51.00   0.50    0.21    --   99.22 -45.00-180.00   64
 19  ω     42.00  85.00   0.50    0.21    --  109.90 -77.00-120.00   86
 20  ω     33.00  58.00   0.50    0.21    --  109.90 -61.00 -60.00   50
 21  ω     24.00  50.00   0.50    0.21    --   99.22 -45.00  60.00   52
 22  ω     18.00  46.00   0.50    0.21    --   99.22 -45.00  90.00   56
 23  ω    125.00 174.00   0.50    0.21    --  109.90  45.00 -60.00   98
 24  ω    123.00 177.00   0.50    0.21    --  109.90  30.00-180.00  108
 25  ω     85.00 111.00   0.50    0.21    --  109.90  30.00-180.00   52
 26  ω    128.00 178.00   0.50    0.21    --  109.90  30.00  60.00  100
 27  ω     80.00 106.00   0.50    0.21    --  109.90  30.00  60.00   52
 28  ω    122.00 147.00   0.50    0.21    --  109.90 106.00 156.00   50
 29  ω    115.00 140.00   0.50    0.21    --   99.22 106.00 156.00   50
 30  ω     95.00 120.00   0.50    0.21    --   99.22 125.00  60.00   50
 31  ω    141.00 167.00   0.50    0.21    --   99.22 125.00  60.00   52
 32  ω    -69.00  -7.00   0.50    0.21    --  -84.11  61.00 150.00  124
 33  ω    -33.00  -2.00   0.50    0.21    --  -84.11  30.00  90.00   62
 34  ω    -34.00  -3.00   0.50    0.21    --  -84.11  30.00  60.00   62
 35  ω    -35.00 -10.00   0.50    0.21    --  -84.11  30.00 120.00   50
 36  ω    -35.00 -10.00   0.50    0.21    --  -84.11  30.00  30.00   50
 37  ω    -35.00  -1.00   0.50    0.21    --  -84.11  30.00   0.00   68
 38  ω    -32.00  -1.00   0.50    0.21    --  -84.11  30.00 -30.00   62
 39  ω    -35.00 -10.00   0.50    0.21    --  -84.11  30.00 -90.00   50
 40  ω    -33.00  -1.00   0.50    0.21    --  -84.11  30.00-150.00   64
 41  ω    -82.00 -20.00   0.50    0.21    --  -84.11 125.00-150.00  124
 42  ω    -57.00   0.00   0.50    0.21    --  -47.25 106.00 156.00  114
 43  ω    -69.00 -44.00   0.50    0.21    --  -84.11 106.00 156.00   50
 44  ω   -145.00-120.00   0.50    0.21    --  -84.11-106.00  58.00   50
 45  ω   -111.00 -85.00   0.50    0.21    --  -47.25-125.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0260947000
_diffrn_orient_matrix_UB_12      -0.1185684000
_diffrn_orient_matrix_UB_13      0.0262532000
_diffrn_orient_matrix_UB_21      0.0324578000
_diffrn_orient_matrix_UB_22      -0.0641058000
_diffrn_orient_matrix_UB_23      -0.0830621000
_diffrn_orient_matrix_UB_31      0.1968786000
_diffrn_orient_matrix_UB_32      0.0575423000
_diffrn_orient_matrix_UB_33      0.0224912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4831
_reflns_number_total             5183
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.064
_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)+(0.0229P)²+0.5164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0605
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C12(H12A,H12B), C19(H19A,H19B)
1.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17)
1.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
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 0.39254(2) 0.21852(2) 0.73387(2) 0.01049(6) Uani 1 1 d . . . . .
P1 P 0.52764(7) 0.20603(5) 0.85132(3) 0.01188(12) Uani 1 1 d . . . . .
P2 P 0.32804(7) 0.32252(5) 0.64077(3) 0.01161(12) Uani 1 1 d . . . . .
N1 N 0.6963(2) 0.42775(17) 0.83818(11) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.5978(2) 0.48442(17) 0.73087(10) 0.0130(4) Uani 1 1 d . . . . .
C1 C 0.2120(3) 0.0311(2) 0.69306(13) 0.0158(5) Uani 1 1 d . . . . .
H1A H 0.1834 0.0003 0.7391 0.019 Uiso 1 1 calc R U . . .
H1B H 0.1020 0.0418 0.6666 0.019 Uiso 1 1 calc R U . . .
C2 C 0.2830(3) -0.0705(2) 0.63708(13) 0.0181(5) Uani 1 1 d . . . . .
H2A H 0.2739 -0.0544 0.5848 0.022 Uiso 1 1 calc R U . . .
H2B H 0.4086 -0.0608 0.6552 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1914(4) -0.2078(2) 0.62889(15) 0.0258(6) Uani 1 1 d . . . . .
H3A H 0.2096 -0.2280 0.6791 0.039 Uiso 1 1 calc R U . . .
H3B H 0.2399 -0.2654 0.5893 0.039 Uiso 1 1 calc R U . . .
H3C H 0.0660 -0.2182 0.6130 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6359(3) 0.0673(2) 0.84837(13) 0.0168(5) Uani 1 1 d . . . . .
C5 C 0.7542(3) 0.0774(2) 0.92363(14) 0.0209(5) Uani 1 1 d . . . . .
H5A H 0.8362 0.1598 0.9391 0.031 Uiso 1 1 calc R U . . .
H5B H 0.8195 0.0089 0.9145 0.031 Uiso 1 1 calc R U . . .
H5C H 0.6824 0.0698 0.9653 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7483(3) 0.0658(2) 0.78122(15) 0.0231(5) Uani 1 1 d . . . . .
H6A H 0.6741 0.0613 0.7332 0.035 Uiso 1 1 calc R U . . .
H6B H 0.8026 -0.0085 0.7732 0.035 Uiso 1 1 calc R U . . .
H6C H 0.8394 0.1436 0.7946 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5007(3) -0.0579(2) 0.82796(15) 0.0224(5) Uani 1 1 d . . . . .
H7A H 0.4372 -0.0627 0.8726 0.034 Uiso 1 1 calc R U . . .
H7B H 0.5600 -0.1295 0.8156 0.034 Uiso 1 1 calc R U . . .
H7C H 0.4182 -0.0617 0.7827 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3857(3) 0.2328(2) 0.93138(13) 0.0158(5) Uani 1 1 d . . . . .
C9 C 0.2219(3) 0.1266(2) 0.91376(15) 0.0239(5) Uani 1 1 d . . . . .
H9A H 0.1637 0.1164 0.8611 0.036 Uiso 1 1 calc R U . . .
H9B H 0.1421 0.1487 0.9519 0.036 Uiso 1 1 calc R U . . .
H9C H 0.2550 0.0468 0.9169 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3248(3) 0.3563(2) 0.92864(14) 0.0239(5) Uani 1 1 d . . . . .
H10A H 0.2519 0.3774 0.9700 0.036 Uiso 1 1 calc R U . . .
H10B H 0.2568 0.3442 0.8777 0.036 Uiso 1 1 calc R U . . .
H10C H 0.4268 0.4257 0.9364 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4746(3) 0.2476(3) 1.01403(14) 0.0234(5) Uani 1 1 d . . . . .
H11A H 0.4977 0.1655 1.0184 0.035 Uiso 1 1 calc R U . . .
H11B H 0.3978 0.2766 1.0522 0.035 Uiso 1 1 calc R U . . .
H11C H 0.5850 0.3102 1.0243 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7172(3) 0.3464(2) 0.88896(13) 0.0156(5) Uani 1 1 d . . . . .
H12A H 0.7120 0.3909 0.9439 0.019 Uiso 1 1 calc R U . . .
H12B H 0.8300 0.3189 0.8856 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7984(3) 0.5452(2) 0.83967(13) 0.0136(4) Uani 1 1 d . . . . .
C14 C 0.9404(3) 0.6224(2) 0.89176(13) 0.0159(5) Uani 1 1 d . . . . .
H14 H 0.9828 0.5989 0.9364 0.019 Uiso 1 1 calc R U . . .
C15 C 1.0188(3) 0.7355(2) 0.87648(13) 0.0187(5) Uani 1 1 d . . . . .
H15 H 1.1157 0.7899 0.9115 0.022 Uiso 1 1 calc R U . . .
C16 C 0.9584(3) 0.7708(2) 0.81095(14) 0.0187(5) Uani 1 1 d . . . . .
H16 H 1.0144 0.8487 0.8022 0.022 Uiso 1 1 calc R U . . .
C17 C 0.8170(3) 0.6934(2) 0.75795(13) 0.0165(5) Uani 1 1 d . . . . .
H17 H 0.7765 0.7172 0.7131 0.020 Uiso 1 1 calc R U . . .
C18 C 0.7369(3) 0.5806(2) 0.77253(13) 0.0135(4) Uani 1 1 d . . . . .
C19 C 0.5049(3) 0.4687(2) 0.65421(13) 0.0147(4) Uani 1 1 d . . . . .
H19A H 0.5832 0.4556 0.6135 0.018 Uiso 1 1 calc R U . . .
H19B H 0.4544 0.5437 0.6524 0.018 Uiso 1 1 calc R U . . .
C20 C 0.1272(3) 0.3900(2) 0.65739(14) 0.0190(5) Uani 1 1 d . . . . .
C21 C 0.1744(3) 0.4952(3) 0.73482(15) 0.0263(6) Uani 1 1 d . . . . .
H21A H 0.0715 0.5305 0.7476 0.039 Uiso 1 1 calc R U . . .
H21B H 0.2683 0.5628 0.7295 0.039 Uiso 1 1 calc R U . . .
H21C H 0.2136 0.4593 0.7766 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0636(3) 0.4473(2) 0.59288(15) 0.0254(6) Uani 1 1 d . . . . .
H22A H 0.0163 0.3790 0.5453 0.038 Uiso 1 1 calc R U . . .
H22B H 0.1616 0.5062 0.5821 0.038 Uiso 1 1 calc R U . . .
H22C H -0.0278 0.4932 0.6100 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0198(3) 0.2864(3) 0.66803(18) 0.0310(6) Uani 1 1 d . . . . .
H23A H -0.1205 0.3235 0.6824 0.047 Uiso 1 1 calc R U . . .
H23B H 0.0215 0.2504 0.7094 0.047 Uiso 1 1 calc R U . . .
H23C H -0.0542 0.2191 0.6190 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3284(3) 0.2367(2) 0.53613(13) 0.0181(5) Uani 1 1 d . . . . .
C25 C 0.3448(4) 0.3207(2) 0.47867(14) 0.0255(6) Uani 1 1 d . . . . .
H25A H 0.2447 0.3621 0.4784 0.038 Uiso 1 1 calc R U . . .
H25B H 0.3471 0.2677 0.4261 0.038 Uiso 1 1 calc R U . . .
H25C H 0.4530 0.3857 0.4951 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1636(3) 0.1319(2) 0.50871(14) 0.0253(6) Uani 1 1 d . . . . .
H26A H 0.1761 0.0742 0.4591 0.038 Uiso 1 1 calc R U . . .
H26B H 0.0624 0.1701 0.5014 0.038 Uiso 1 1 calc R U . . .
H26C H 0.1466 0.0842 0.5480 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4904(3) 0.1768(2) 0.53722(15) 0.0246(5) Uani 1 1 d . . . . .
H27A H 0.5958 0.2442 0.5548 0.037 Uiso 1 1 calc R U . . .
H27B H 0.4965 0.1258 0.4845 0.037 Uiso 1 1 calc R U . . .
H27C H 0.4820 0.1222 0.5730 0.037 Uiso 1 1 calc R U . . .
B1 B 0.5680(3) 0.3854(2) 0.76972(15) 0.0138(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3143(5) . ?
Pd1 P2 2.3135(5) . ?
Pd1 C1 2.209(2) . ?
Pd1 B1 2.020(3) . ?
P1 C4 1.880(2) . ?
P1 C8 1.882(2) . ?
P1 C12 1.890(2) . ?
P2 C19 1.885(2) . ?
P2 C20 1.880(2) . ?
P2 C24 1.874(2) . ?
N1 C12 1.445(3) . ?
N1 C13 1.393(3) . ?
N1 B1 1.438(3) . ?
N2 C18 1.392(3) . ?
N2 C19 1.449(3) . ?
N2 B1 1.431(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.536(3) . ?
C4 C6 1.544(3) . ?
C4 C7 1.530(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.531(3) . ?
C8 C10 1.540(3) . ?
C8 C11 1.534(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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.390(3) . ?
C13 C18 1.423(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.540(4) . ?
C20 C22 1.534(3) . ?
C20 C23 1.533(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.543(3) . ?
C24 C26 1.529(3) . ?
C24 C27 1.540(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 154.23(2) . . ?
C1 Pd1 P1 101.54(6) . . ?
C1 Pd1 P2 103.95(6) . . ?
B1 Pd1 P1 77.67(7) . . ?
B1 Pd1 P2 77.07(7) . . ?
B1 Pd1 C1 177.01(9) . . ?
C4 P1 Pd1 116.91(7) . . ?
C4 P1 C8 113.29(10) . . ?
C4 P1 C12 102.28(10) . . ?
C8 P1 Pd1 112.14(7) . . ?
C8 P1 C12 101.57(10) . . ?
C12 P1 Pd1 108.84(7) . . ?
C19 P2 Pd1 108.99(7) . . ?
C20 P2 Pd1 111.39(8) . . ?
C20 P2 C19 103.02(11) . . ?
C24 P2 Pd1 117.05(7) . . ?
C24 P2 C19 101.97(10) . . ?
C24 P2 C20 112.92(11) . . ?
C13 N1 C12 129.08(18) . . ?
C13 N1 B1 109.55(18) . . ?
B1 N1 C12 121.01(18) . . ?
C18 N2 C19 128.78(18) . . ?
C18 N2 B1 109.95(18) . . ?
B1 N2 C19 120.74(18) . . ?
Pd1 C1 H1A 108.6 . . ?
Pd1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 Pd1 114.49(15) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.3(2) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 P1 114.73(17) . . ?
C5 C4 C6 108.95(19) . . ?
C6 C4 P1 104.43(15) . . ?
C7 C4 P1 111.10(15) . . ?
C7 C4 C5 108.92(19) . . ?
C7 C4 C6 108.5(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 110.86(16) . . ?
C9 C8 C10 107.01(19) . . ?
C9 C8 C11 108.69(19) . . ?
C10 C8 P1 104.98(15) . . ?
C11 C8 P1 115.81(16) . . ?
C11 C8 C10 109.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 110.9 . . ?
P1 C12 H12B 110.9 . . ?
N1 C12 P1 104.25(14) . . ?
N1 C12 H12A 110.9 . . ?
N1 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
N1 C13 C18 107.92(18) . . ?
C14 C13 N1 131.4(2) . . ?
C14 C13 C18 120.6(2) . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.0(2) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.2(2) . . ?
C18 C17 H17 120.9 . . ?
N2 C18 C13 107.68(18) . . ?
C17 C18 N2 131.6(2) . . ?
C17 C18 C13 120.7(2) . . ?
P2 C19 H19A 111.1 . . ?
P2 C19 H19B 111.1 . . ?
N2 C19 P2 103.53(14) . . ?
N2 C19 H19A 111.1 . . ?
N2 C19 H19B 111.1 . . ?
H19A C19 H19B 109.0 . . ?
C21 C20 P2 106.30(16) . . ?
C22 C20 P2 114.58(17) . . ?
C22 C20 C21 108.8(2) . . ?
C23 C20 P2 109.18(16) . . ?
C23 C20 C21 107.9(2) . . ?
C23 C20 C22 109.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P2 115.70(16) . . ?
C26 C24 P2 109.26(16) . . ?
C26 C24 C25 109.54(19) . . ?
C26 C24 C27 109.7(2) . . ?
C27 C24 P2 104.34(15) . . ?
C27 C24 C25 108.1(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 B1 Pd1 127.34(17) . . ?
N2 B1 Pd1 127.70(17) . . ?
N2 B1 N1 104.90(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C4 C5 168.18(14) . . . . ?
Pd1 P1 C4 C6 48.99(17) . . . . ?
Pd1 P1 C4 C7 -67.75(17) . . . . ?
Pd1 P1 C8 C9 65.00(17) . . . . ?
Pd1 P1 C8 C10 -50.21(16) . . . . ?
Pd1 P1 C8 C11 -170.58(15) . . . . ?
Pd1 P1 C12 N1 9.74(16) . . . . ?
Pd1 P2 C19 N2 -14.42(16) . . . . ?
Pd1 P2 C20 C21 66.39(17) . . . . ?
Pd1 P2 C20 C22 -173.38(15) . . . . ?
Pd1 P2 C20 C23 -49.72(19) . . . . ?
Pd1 P2 C24 C25 -160.95(15) . . . . ?
Pd1 P2 C24 C26 74.91(17) . . . . ?
Pd1 P2 C24 C27 -42.31(17) . . . . ?
Pd1 C1 C2 C3 160.95(16) . . . . ?
N1 C13 C14 C15 178.8(2) . . . . ?
N1 C13 C18 N2 0.0(2) . . . . ?
N1 C13 C18 C17 -178.9(2) . . . . ?
C4 P1 C8 C9 -70.01(18) . . . . ?
C4 P1 C8 C10 174.78(15) . . . . ?
C4 P1 C8 C11 54.4(2) . . . . ?
C4 P1 C12 N1 134.05(15) . . . . ?
C8 P1 C4 C5 -59.08(19) . . . . ?
C8 P1 C4 C6 -178.27(15) . . . . ?
C8 P1 C4 C7 65.00(19) . . . . ?
C8 P1 C12 N1 -108.71(15) . . . . ?
C12 P1 C4 C5 49.42(18) . . . . ?
C12 P1 C4 C6 -69.77(17) . . . . ?
C12 P1 C4 C7 173.49(16) . . . . ?
C12 P1 C8 C9 -178.95(16) . . . . ?
C12 P1 C8 C10 65.84(17) . . . . ?
C12 P1 C8 C11 -54.53(19) . . . . ?
C12 N1 C13 C14 -5.0(4) . . . . ?
C12 N1 C13 C18 173.4(2) . . . . ?
C12 N1 B1 Pd1 3.0(3) . . . . ?
C12 N1 B1 N2 -174.32(18) . . . . ?
C13 N1 C12 P1 179.31(19) . . . . ?
C13 N1 B1 Pd1 176.66(17) . . . . ?
C13 N1 B1 N2 -0.7(2) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C13 C18 N2 178.6(2) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 N2 -178.8(2) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C18 N2 C19 P2 -176.95(18) . . . . ?
C18 N2 B1 Pd1 -176.63(17) . . . . ?
C18 N2 B1 N1 0.7(2) . . . . ?
C18 C13 C14 C15 0.6(3) . . . . ?
C19 P2 C20 C21 -50.31(18) . . . . ?
C19 P2 C20 C22 69.92(19) . . . . ?
C19 P2 C20 C23 -166.42(18) . . . . ?
C19 P2 C24 C25 -42.1(2) . . . . ?
C19 P2 C24 C26 -166.29(16) . . . . ?
C19 P2 C24 C27 76.50(16) . . . . ?
C19 N2 C18 C13 -172.0(2) . . . . ?
C19 N2 C18 C17 6.7(4) . . . . ?
C19 N2 B1 Pd1 -4.3(3) . . . . ?
C19 N2 B1 N1 173.01(18) . . . . ?
C20 P2 C19 N2 103.98(15) . . . . ?
C20 P2 C24 C25 67.7(2) . . . . ?
C20 P2 C24 C26 -56.43(19) . . . . ?
C20 P2 C24 C27 -173.65(15) . . . . ?
C24 P2 C19 N2 -138.79(15) . . . . ?
C24 P2 C20 C21 -159.51(15) . . . . ?
C24 P2 C20 C22 -39.3(2) . . . . ?
C24 P2 C20 C23 84.37(19) . . . . ?
B1 N1 C12 P1 -8.4(2) . . . . ?
B1 N1 C13 C14 -178.0(2) . . . . ?
B1 N1 C13 C18 0.4(2) . . . . ?
B1 N2 C18 C13 -0.4(2) . . . . ?
B1 N2 C18 C17 178.3(2) . . . . ?
B1 N2 C19 P2 12.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_syn-23079
_database_code_depnum_ccdc_archive 'CCDC 2264960'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H98 B2 N4 P4 Pd2, 4(C6 H6)'
_chemical_formula_sum            'C78 H122 B2 N4 P4 Pd2'
_chemical_formula_weight         1474.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.9648(3)
_cell_length_b                   13.3134(4)
_cell_length_c                   14.9073(4)
_cell_angle_alpha                85.337(2)
_cell_angle_beta                 79.407(3)
_cell_angle_gamma                89.959(2)
_cell_volume                     1937.34(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16009
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5810
_cell_measurement_theta_min      3.1030
_shelx_estimated_absorpt_T_max   0.643
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    4.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17232
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.604
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 118.00   0.50    0.54    --  110.65  61.00 150.00   60
  2  ω    101.00 165.00   0.50    0.54    --  110.65  61.00  90.00  128
  3  ω     98.00 177.00   0.50    0.54    --  110.65  30.00  60.00  158
  4  ω     34.00  92.00   0.50    0.54    --  110.65   0.00 -90.00  116
  5  ω     96.00 133.00   0.50    0.54    --  110.65   0.00 -90.00   74
  6  ω    146.00 172.00   0.50    0.54    --  110.65   0.00 -90.00   52
  7  ω     91.00 134.00   0.50    0.54    --  110.65  45.00   0.00   86
  8  ω    106.00 136.00   0.50    0.54    --  110.65  96.00 100.00   60
  9  ω     34.00  74.00   0.50    0.54    --  110.65 -61.00 150.00   80
 10  ω     34.00  72.00   0.50    0.54    --  110.65 -61.00   0.00   76
 11  ω     36.00  63.00   0.50    0.54    --  110.65 -61.00-150.00   54
 12  ω     41.00  68.00   0.50    0.54    --  110.65 -77.00-150.00   54
 13  ω     67.00 105.00   0.50    0.54    --  110.65 -95.00-150.00   76
 14  ω     37.00  67.00   0.50    0.54    --  110.65-125.00-120.00   60
 15  ω     40.00 110.00   0.50    0.54    --  110.65-125.00 -60.00  140
 16  ω     42.00 105.00   0.50    0.54    --  110.65-125.00 -30.00  126
 17  ω     51.00  76.00   0.50    0.54    --  113.75-107.00  78.14   50
 18  ω     80.00 108.00   0.50    0.54    --  113.75-107.00  78.14   56
 19  ω     82.00 107.00   0.50    0.54    --  113.75-105.00 139.78   50
 20  ω     44.00  69.00   0.50    0.54    --  113.75-105.00 139.78   50
 21  ω     39.00 105.00   0.50    0.54    --  110.65 -95.00 150.00  132
 22  ω      6.00  33.00   0.50    0.14    --   46.49 -96.00  -8.00   54
 23  ω     47.00  72.00   0.50    0.54    --  110.65 -96.00  -8.00   50
 24  ω     38.00 105.00   0.50    0.54    --  110.65 -95.00 -30.00  134
 25  ω     79.00 106.00   0.50    0.54    --  113.75 -95.00   7.35   54
 26  ω     48.00  73.00   0.50    0.54    --  113.75 -95.00   7.35   50
 27  ω     37.00 102.00   0.50    0.54    --  110.65 -95.00  90.00  130
 28  ω    -19.00  35.00   0.50    0.14    --  -47.24  19.00-150.00  108
 29  ω    -48.00  -7.00   0.50    0.54    --  -84.13  45.00-150.00   82
 30  ω    -68.00 -43.00   0.50    0.54    --  -84.13  61.00-150.00   50
 31  ω    -72.00 -33.00   0.50    0.54    --  -84.13  77.00-120.00   78
 32  ω    -33.00  -8.00   0.50    0.54    --  -84.13  45.00 -90.00   50
 33  ω   -101.00 -61.00   0.50    0.54    --  -84.13  77.00   0.00   80
 34  ω   -101.00 -31.00   0.50    0.54    --  -84.13  77.00  60.00  140
 35  ω    -33.00  -1.00   0.50    0.54    --  -84.13  30.00 120.00   64
 36  ω    -32.00  -4.00   0.50    0.54    --  -84.13  30.00  90.00   56
 37  ω    -31.00  -2.00   0.50    0.54    --  -84.13  30.00  60.00   58
 38  ω    -33.00  -1.00   0.50    0.54    --  -84.13  30.00  30.00   64
 39  ω    -33.00  -1.00   0.50    0.54    --  -84.13  30.00   0.00   64
 40  ω    -33.00  -2.00   0.50    0.54    --  -84.13  30.00 -30.00   62
 41  ω    -20.00  36.00   0.50    0.14    --  -47.24  19.00 -30.00  112
 42  ω    -33.00  -8.00   0.50    0.54    --  -84.13  30.00 -60.00   50
 43  ω    -33.00  -8.00   0.50    0.54    --  -84.13  30.00 -90.00   50
 44  ω    -28.00  -1.00   0.50    0.54    --  -84.13  30.00-120.00   54
 45  ω   -150.00-108.00   0.50    0.54    --  -84.13 -96.00  -8.00   84
 46  ω   -122.00 -73.00   0.50    0.14    --  -47.24-125.00 -60.00   98
 47  ω   -100.00 -75.00   0.50    0.14    --  -47.24-125.00 150.00   50
 48  ω   -113.00 -77.00   0.50    0.14    --  -47.24-125.00 120.00   72
 49  ω    -80.00  -5.00   0.50    0.14    --  -47.24  96.00 100.00  150
 50  ω    -69.00 -41.00   0.50    0.54    --  -84.13  96.00 100.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0477240000
_diffrn_orient_matrix_UB_12      -0.0788218000
_diffrn_orient_matrix_UB_13      -0.0687551000
_diffrn_orient_matrix_UB_21      0.0662983000
_diffrn_orient_matrix_UB_22      0.0844502000
_diffrn_orient_matrix_UB_23      -0.0711010000
_diffrn_orient_matrix_UB_31      0.1344241000
_diffrn_orient_matrix_UB_32      -0.0116924000
_diffrn_orient_matrix_UB_33      0.0367092000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15357
_reflns_number_total             17232
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         17232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.048
_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)+(0.0806P)²+0.1100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          
;
The data was refined as a 2-component twin. The fractional volume of the
second component was refined to 0.4284(7). The twin law found was a ~180 
degree rotation about the b-axis. Two reflections were omitted due to 
detector artifacts.
 
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 

The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5716(7)
 0.4284(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C10(H10A,H10B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C39(H39)
3.c X=CH2 refined with riding coordinates:
 C3(H3A,H3B)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
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 0.42569(2) 0.31985(2) 0.38693(2) 0.02058(9) Uani 1 1 d . . . . .
P1 P 0.60081(8) 0.34421(5) 0.26461(5) 0.01829(16) Uani 1 1 d . . . . .
P2 P 0.76563(8) 0.74330(5) 0.51631(5) 0.01871(16) Uani 1 1 d . . . . .
N1 N 0.7973(3) 0.43821(19) 0.34953(17) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.8544(3) 0.56626(19) 0.43040(19) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.9454(3) 0.5918(2) 0.2485(2) 0.0254(7) Uani 1 1 d . . . . .
H1A H 0.8805 0.6096 0.2070 0.031 Uiso 1 1 calc R U . . .
H1B H 0.9844 0.6554 0.2634 0.031 Uiso 1 1 calc R U . . .
C2 C 1.0583(3) 0.5309(3) 0.1996(2) 0.0265(7) Uani 1 1 d . . . . .
H2 H 1.1235 0.5050 0.2342 0.032 Uiso 1 1 calc R U . . .
C3 C 1.0762(4) 0.5098(3) 0.1143(2) 0.0334(8) Uani 1 1 d . . . . .
H3A H 1.0138 0.5339 0.0766 0.040 Uiso 1 1 calc R U . . .
H3B H 1.1516 0.4704 0.0898 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7593(3) 0.4091(2) 0.4430(2) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.7047(3) 0.3184(2) 0.4879(2) 0.0224(6) Uani 1 1 d . . . . .
H5 H 0.6773 0.2664 0.4548 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6912(3) 0.3064(2) 0.5833(2) 0.0268(7) Uani 1 1 d . . . . .
H6 H 0.6554 0.2447 0.6152 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7288(4) 0.3824(3) 0.6320(2) 0.0269(7) Uani 1 1 d . . . . .
H7 H 0.7201 0.3717 0.6966 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7796(3) 0.4748(3) 0.5875(2) 0.0246(6) Uani 1 1 d . . . . .
H8 H 0.8025 0.5278 0.6212 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7955(3) 0.4871(2) 0.4929(2) 0.0201(6) Uani 1 1 d . . . . .
C10 C 0.7806(3) 0.3717(2) 0.2801(2) 0.0208(6) Uani 1 1 d . . . . .
H10A H 0.8234 0.3067 0.2946 0.025 Uiso 1 1 calc R U . . .
H10B H 0.8324 0.4012 0.2207 0.025 Uiso 1 1 calc R U . . .
C11 C 0.9022(3) 0.6579(2) 0.4610(2) 0.0209(6) Uani 1 1 d . . . . .
H11A H 0.9583 0.6966 0.4076 0.025 Uiso 1 1 calc R U . . .
H11B H 0.9627 0.6392 0.5053 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5650(3) 0.4532(2) 0.1833(2) 0.0220(6) Uani 1 1 d . . . . .
C13 C 0.5761(4) 0.5473(2) 0.2347(2) 0.0273(7) Uani 1 1 d . . . . .
H13A H 0.5233 0.5363 0.2970 0.041 Uiso 1 1 calc R U . . .
H13B H 0.5399 0.6054 0.2025 0.041 Uiso 1 1 calc R U . . .
H13C H 0.6720 0.5602 0.2372 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6600(4) 0.4666(3) 0.0899(2) 0.0288(7) Uani 1 1 d . . . . .
H14A H 0.6466 0.4100 0.0541 0.043 Uiso 1 1 calc R U . . .
H14B H 0.7550 0.4686 0.0985 0.043 Uiso 1 1 calc R U . . .
H14C H 0.6391 0.5298 0.0571 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4167(4) 0.4451(3) 0.1692(2) 0.0279(7) Uani 1 1 d . . . . .
H15A H 0.4077 0.3887 0.1322 0.042 Uiso 1 1 calc R U . . .
H15B H 0.3919 0.5078 0.1374 0.042 Uiso 1 1 calc R U . . .
H15C H 0.3559 0.4336 0.2288 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6392(3) 0.2257(2) 0.2019(2) 0.0240(6) Uani 1 1 d . . . . .
C17 C 0.7723(4) 0.2276(3) 0.1312(2) 0.0292(7) Uani 1 1 d . . . . .
H17A H 0.7706 0.2834 0.0843 0.044 Uiso 1 1 calc R U . . .
H17B H 0.7814 0.1638 0.1023 0.044 Uiso 1 1 calc R U . . .
H17C H 0.8500 0.2369 0.1617 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5181(4) 0.2026(3) 0.1563(2) 0.0305(7) Uani 1 1 d . . . . .
H18A H 0.4331 0.2039 0.2013 0.046 Uiso 1 1 calc R U . . .
H18B H 0.5289 0.1357 0.1331 0.046 Uiso 1 1 calc R U . . .
H18C H 0.5148 0.2534 0.1054 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6466(4) 0.1396(2) 0.2766(2) 0.0289(7) Uani 1 1 d . . . . .
H19A H 0.7235 0.1522 0.3070 0.043 Uiso 1 1 calc R U . . .
H19B H 0.6595 0.0754 0.2485 0.043 Uiso 1 1 calc R U . . .
H19C H 0.5615 0.1365 0.3218 0.043 Uiso 1 1 calc R U . . .
C20 C 0.7214(3) 0.8243(2) 0.4156(2) 0.0224(6) Uani 1 1 d . . . . .
C21 C 0.6018(4) 0.8928(3) 0.4498(2) 0.0281(7) Uani 1 1 d . . . . .
H21A H 0.5289 0.8524 0.4897 0.042 Uiso 1 1 calc R U . . .
H21B H 0.5668 0.9247 0.3973 0.042 Uiso 1 1 calc R U . . .
H21C H 0.6334 0.9449 0.4841 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8376(4) 0.8886(3) 0.3566(3) 0.0319(7) Uani 1 1 d . . . . .
H22A H 0.8604 0.9440 0.3908 0.048 Uiso 1 1 calc R U . . .
H22B H 0.8087 0.9161 0.3003 0.048 Uiso 1 1 calc R U . . .
H22C H 0.9181 0.8467 0.3410 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6703(4) 0.7499(3) 0.3557(2) 0.0264(7) Uani 1 1 d . . . . .
H23A H 0.7479 0.7131 0.3242 0.040 Uiso 1 1 calc R U . . .
H23B H 0.6252 0.7869 0.3103 0.040 Uiso 1 1 calc R U . . .
H23C H 0.6053 0.7021 0.3943 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8743(3) 0.8166(2) 0.5807(2) 0.0250(6) Uani 1 1 d . . . . .
C25 C 0.8937(4) 0.7460(3) 0.6644(2) 0.0307(7) Uani 1 1 d . . . . .
H25A H 0.8044 0.7208 0.6976 0.046 Uiso 1 1 calc R U . . .
H25B H 0.9387 0.7831 0.7049 0.046 Uiso 1 1 calc R U . . .
H25C H 0.9502 0.6890 0.6438 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7956(4) 0.9095(3) 0.6162(3) 0.0311(7) Uani 1 1 d . . . . .
H26A H 0.7897 0.9587 0.5645 0.047 Uiso 1 1 calc R U . . .
H26B H 0.8438 0.9401 0.6591 0.047 Uiso 1 1 calc R U . . .
H26C H 0.7034 0.8887 0.6476 0.047 Uiso 1 1 calc R U . . .
C27 C 1.0155(4) 0.8515(3) 0.5268(3) 0.0309(7) Uani 1 1 d . . . . .
H27A H 1.0642 0.7937 0.5003 0.046 Uiso 1 1 calc R U . . .
H27B H 1.0681 0.8805 0.5681 0.046 Uiso 1 1 calc R U . . .
H27C H 1.0043 0.9025 0.4776 0.046 Uiso 1 1 calc R U . . .
B1 B 0.8647(4) 0.5347(3) 0.3398(2) 0.0209(7) Uani 1 1 d . . . . .
C28 C 0.1473(5) 1.0802(4) 0.9455(3) 0.0481(10) Uani 1 1 d . . . . .
H28 H 0.1380 1.0320 0.9034 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1845(6) 1.0501(3) 1.0284(3) 0.0507(11) Uani 1 1 d . . . . .
H29 H 0.2025 0.9812 1.0430 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1956(5) 1.1210(4) 1.0905(3) 0.0461(10) Uani 1 1 d . . . . .
H30 H 0.2201 1.1002 1.1477 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1713(5) 1.2204(3) 1.0695(3) 0.0448(10) Uani 1 1 d . . . . .
H31 H 0.1782 1.2685 1.1122 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1367(6) 1.2509(4) 0.9856(3) 0.0515(11) Uani 1 1 d . . . . .
H32 H 0.1218 1.3202 0.9703 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1238(5) 1.1810(4) 0.9244(3) 0.0496(11) Uani 1 1 d . . . . .
H33 H 0.0987 1.2021 0.8674 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5146(4) 1.1094(4) 0.8399(3) 0.0431(9) Uani 1 1 d . . . . .
H34 H 0.4298 1.0759 0.8420 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5233(5) 1.1830(4) 0.8984(3) 0.0506(11) Uani 1 1 d . . . . .
H35 H 0.4449 1.2001 0.9407 0.061 Uiso 1 1 calc R U . . .
C36 C 0.6457(6) 1.2316(4) 0.8953(3) 0.0518(12) Uani 1 1 d . . . . .
H36 H 0.6519 1.2834 0.9346 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7603(5) 1.2048(4) 0.8346(4) 0.0530(12) Uani 1 1 d . . . . .
H37 H 0.8457 1.2372 0.8333 0.064 Uiso 1 1 calc R U . . .
C38 C 0.7500(5) 1.1305(3) 0.7757(3) 0.0481(11) Uani 1 1 d . . . . .
H38 H 0.8281 1.1122 0.7337 0.058 Uiso 1 1 calc R U . . .
C39 C 0.6269(5) 1.0839(3) 0.7786(3) 0.0428(9) Uani 1 1 d . . . . .
H39 H 0.6191 1.0337 0.7380 0.051 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 P1 2.2825(8) . ?
Pd1 P2 2.2839(8) 2_666 ?
P1 C10 1.887(3) . ?
P1 C12 1.890(3) . ?
P1 C16 1.902(3) . ?
P2 Pd1 2.2838(8) 2_666 ?
P2 C11 1.888(3) . ?
P2 C20 1.896(3) . ?
P2 C24 1.893(3) . ?
N1 C4 1.398(4) . ?
N1 C10 1.448(4) . ?
N1 B1 1.435(4) . ?
N2 C9 1.401(4) . ?
N2 C11 1.447(4) . ?
N2 B1 1.432(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.500(5) . ?
C1 B1 1.584(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.304(5) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C4 C5 1.391(4) . ?
C4 C9 1.410(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.535(4) . ?
C12 C14 1.531(4) . ?
C12 C15 1.536(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.534(5) . ?
C16 C18 1.533(5) . ?
C16 C19 1.544(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.537(4) . ?
C20 C22 1.533(5) . ?
C20 C23 1.533(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.541(5) . ?
C24 C26 1.542(4) . ?
C24 C27 1.539(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.383(7) . ?
C28 C33 1.383(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.377(7) . ?
C34 C39 1.369(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.367(7) . ?
C39 H39 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
P1 Pd1 P2 162.32(3) . 2_666 ?
C10 P1 Pd1 121.47(10) . . ?
C10 P1 C12 103.12(14) . . ?
C10 P1 C16 97.34(14) . . ?
C12 P1 Pd1 110.97(10) . . ?
C12 P1 C16 110.69(14) . . ?
C16 P1 Pd1 112.20(11) . . ?
C11 P2 Pd1 121.54(10) . 2_666 ?
C11 P2 C20 103.39(14) . . ?
C11 P2 C24 98.12(14) . . ?
C20 P2 Pd1 111.64(11) . 2_666 ?
C24 P2 Pd1 110.33(11) . 2_666 ?
C24 P2 C20 110.87(15) . . ?
C4 N1 C10 122.0(3) . . ?
C4 N1 B1 108.1(3) . . ?
B1 N1 C10 129.5(3) . . ?
C9 N2 C11 121.4(3) . . ?
C9 N2 B1 108.2(2) . . ?
B1 N2 C11 130.2(3) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C2 C1 B1 113.2(3) . . ?
B1 C1 H1A 108.9 . . ?
B1 C1 H1B 108.9 . . ?
C1 C2 H2 116.7 . . ?
C3 C2 C1 126.7(3) . . ?
C3 C2 H2 116.7 . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
N1 C4 C9 108.6(3) . . ?
C5 C4 N1 130.5(3) . . ?
C5 C4 C9 120.7(3) . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.9(3) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.2(3) . . ?
C9 C8 H8 120.9 . . ?
N2 C9 C4 108.3(3) . . ?
C8 C9 N2 130.7(3) . . ?
C8 C9 C4 120.8(3) . . ?
P1 C10 H10A 107.9 . . ?
P1 C10 H10B 107.9 . . ?
N1 C10 P1 117.4(2) . . ?
N1 C10 H10A 107.9 . . ?
N1 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
P2 C11 H11A 108.3 . . ?
P2 C11 H11B 108.3 . . ?
N2 C11 P2 116.0(2) . . ?
N2 C11 H11A 108.3 . . ?
N2 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 P1 104.8(2) . . ?
C13 C12 C15 107.3(3) . . ?
C14 C12 P1 116.9(2) . . ?
C14 C12 C13 109.0(3) . . ?
C14 C12 C15 109.2(3) . . ?
C15 C12 P1 109.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 116.1(2) . . ?
C17 C16 C19 108.4(3) . . ?
C18 C16 P1 108.6(2) . . ?
C18 C16 C17 109.9(3) . . ?
C18 C16 C19 107.5(3) . . ?
C19 C16 P1 105.9(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P2 109.3(2) . . ?
C22 C20 P2 116.7(2) . . ?
C22 C20 C21 109.3(3) . . ?
C23 C20 P2 105.0(2) . . ?
C23 C20 C21 107.5(3) . . ?
C23 C20 C22 108.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P2 105.9(2) . . ?
C25 C24 C26 107.9(3) . . ?
C26 C24 P2 109.5(2) . . ?
C27 C24 P2 115.8(2) . . ?
C27 C24 C25 108.9(3) . . ?
C27 C24 C26 108.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 B1 C1 127.2(3) . . ?
N2 B1 N1 106.4(3) . . ?
N2 B1 C1 126.2(3) . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C33 119.6(5) . . ?
C33 C28 H28 120.2 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(5) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C35 C34 H34 119.6 . . ?
C39 C34 H34 119.6 . . ?
C39 C34 C35 120.7(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.3(4) . . ?
C38 C39 H39 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C10 N1 -39.5(3) . . . . ?
Pd1 P1 C12 C13 70.2(2) . . . . ?
Pd1 P1 C12 C14 -169.1(2) . . . . ?
Pd1 P1 C12 C15 -44.5(2) . . . . ?
Pd1 P2 C11 N2 39.4(3) 2_666 . . . ?
Pd1 P2 C20 C21 43.2(2) 2_666 . . . ?
Pd1 P2 C20 C22 167.7(2) 2_666 . . . ?
Pd1 P2 C20 C23 -71.9(2) 2_666 . . . ?
Pd1 P2 C24 C25 51.5(2) 2_666 . . . ?
Pd1 P2 C24 C26 -64.5(3) 2_666 . . . ?
Pd1 P2 C24 C27 172.2(2) 2_666 . . . ?
N1 C4 C5 C6 172.6(3) . . . . ?
N1 C4 C9 N2 1.0(3) . . . . ?
N1 C4 C9 C8 -174.7(3) . . . . ?
C2 C1 B1 N1 -56.0(5) . . . . ?
C2 C1 B1 N2 118.5(4) . . . . ?
C4 N1 C10 P1 70.4(3) . . . . ?
C4 N1 B1 N2 -5.2(3) . . . . ?
C4 N1 B1 C1 170.2(3) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C4 C9 N2 176.7(3) . . . . ?
C5 C4 C9 C8 1.1(5) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C6 C7 C8 C9 -2.1(5) . . . . ?
C7 C8 C9 N2 -173.5(3) . . . . ?
C7 C8 C9 C4 1.1(5) . . . . ?
C9 N2 C11 P2 -70.8(3) . . . . ?
C9 N2 B1 N1 5.8(3) . . . . ?
C9 N2 B1 C1 -169.7(3) . . . . ?
C9 C4 C5 C6 -2.1(5) . . . . ?
C10 P1 C12 C13 -61.4(2) . . . . ?
C10 P1 C12 C14 59.4(3) . . . . ?
C10 P1 C12 C15 -176.1(2) . . . . ?
C10 N1 C4 C5 1.3(5) . . . . ?
C10 N1 C4 C9 176.5(3) . . . . ?
C10 N1 B1 N2 -178.4(3) . . . . ?
C10 N1 B1 C1 -3.0(5) . . . . ?
C11 P2 C20 C21 175.5(2) . . . . ?
C11 P2 C20 C22 -60.0(3) . . . . ?
C11 P2 C20 C23 60.3(2) . . . . ?
C11 P2 C24 C25 -76.5(2) . . . . ?
C11 P2 C24 C26 167.4(2) . . . . ?
C11 P2 C24 C27 44.2(3) . . . . ?
C11 N2 C9 C4 179.9(3) . . . . ?
C11 N2 C9 C8 -5.0(5) . . . . ?
C11 N2 B1 N1 -178.9(3) . . . . ?
C11 N2 B1 C1 5.7(5) . . . . ?
C12 P1 C10 N1 85.5(3) . . . . ?
C16 P1 C10 N1 -161.2(2) . . . . ?
C16 P1 C12 C13 -164.6(2) . . . . ?
C16 P1 C12 C14 -43.8(3) . . . . ?
C16 P1 C12 C15 80.7(3) . . . . ?
C20 P2 C11 N2 -86.8(2) . . . . ?
C20 P2 C24 C25 175.7(2) . . . . ?
C20 P2 C24 C26 59.7(3) . . . . ?
C20 P2 C24 C27 -63.6(3) . . . . ?
C24 P2 C11 N2 159.4(2) . . . . ?
C24 P2 C20 C21 -80.3(3) . . . . ?
C24 P2 C20 C22 44.3(3) . . . . ?
C24 P2 C20 C23 164.6(2) . . . . ?
B1 N1 C4 C5 -172.5(3) . . . . ?
B1 N1 C4 C9 2.7(3) . . . . ?
B1 N1 C10 P1 -117.2(3) . . . . ?
B1 N2 C9 C4 -4.2(4) . . . . ?
B1 N2 C9 C8 170.8(3) . . . . ?
B1 N2 C11 P2 114.4(3) . . . . ?
B1 C1 C2 C3 126.0(4) . . . . ?
C28 C29 C30 C31 -0.7(8) . . . . ?
C29 C28 C33 C32 -0.3(8) . . . . ?
C29 C30 C31 C32 -0.5(8) . . . . ?
C30 C31 C32 C33 1.4(8) . . . . ?
C31 C32 C33 C28 -0.9(8) . . . . ?
C33 C28 C29 C30 1.2(8) . . . . ?
C34 C35 C36 C37 -1.3(8) . . . . ?
C35 C34 C39 C38 1.0(7) . . . . ?
C35 C36 C37 C38 1.5(7) . . . . ?
C36 C37 C38 C39 -0.4(7) . . . . ?
C37 C38 C39 C34 -0.8(7) . . . . ?
C39 C34 C35 C36 0.1(8) . . . . ?

_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 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.732
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5716(7) 16430 6523 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4284(7) 16321 6523 nmt -0.9999 0.0002 -0.0008 0.0348 1.0008 -0.1452 0.0016
0.0061 -1.0005

_twin_special_details            
;
Component 2 rotated by -179.9447° 
around [-0.00 1.00 0.00] (reciprocal) or [0.02 1.00 -0.07] (direct)
;
####################################################################### 
# 
# 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_mini2-22009
_database_code_depnum_ccdc_archive 'CCDC 2243702'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H90 B2 N4 P4 Pd2, 2(C6 H6)'
_chemical_formula_sum            'C60 H102 B2 N4 P4 Pd2'
_chemical_formula_weight         1237.75
_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 0.0033 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'
B B 0.0013 0.0007 '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                   10.1464(8)
_cell_length_b                   11.2723(8)
_cell_length_c                   15.0798(10)
_cell_angle_alpha                71.643(6)
_cell_angle_beta                 89.513(6)
_cell_angle_gamma                83.927(6)
_cell_volume                     1627.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6513
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      24.9440
_cell_measurement_theta_min      1.9220
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22513
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_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     65.00 110.00   0.50   14.75    --   20.00  54.00 -90.00   90
  2  ω    -73.00 103.00   0.50   14.75    --   20.00  54.00  30.00  352
  3  ω    -71.00  66.00   0.50   14.75    --   20.00  54.00  90.00  274
  4  ω     69.00  95.00   0.50   14.75    --   20.00  54.00  90.00   52
  5  ω    -63.00  -2.00   0.50   14.75    --   20.00  54.00-150.00  122
  6  ω     44.00  71.00   0.50   14.75    --   20.00  54.00-150.00   54
  7  ω    -73.00  -8.00   0.50   14.75    --   20.00  54.00 -30.00  130
  8  ω     39.00  74.00   0.50   14.75    --   20.00  54.00 -30.00   70
  9  ω     21.00  48.00   0.50   14.75    --   20.00  54.00-120.00   54
 10  ω     70.00 108.00   0.50   14.75    --   20.00  54.00-120.00   76
 11  ω    -65.00  72.00   0.50   14.75    --   20.00  54.00 120.00  274
 12  ω    -63.00 107.00   0.50   14.75    --   20.00  54.00   0.00  340
 13  ω    -72.00 -43.00   0.50   14.75    --   20.00  54.00-180.00   58
 14  ω    -16.00  12.00   0.50   14.75    --   20.00  54.00-180.00   56
 15  ω     28.00  53.00   0.50   14.75    --   20.00  54.00-180.00   50
 16  ω    -14.00  11.00   0.50   14.75    --   20.00  54.00  60.00   50
 17  ω    -69.00 -42.00   0.50   14.75    --   20.00  54.00 -90.00   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0239048000
_diffrn_orient_matrix_UB_12      -0.0270667000
_diffrn_orient_matrix_UB_13      -0.0344105000
_diffrn_orient_matrix_UB_21      0.0661331000
_diffrn_orient_matrix_UB_22      0.0028241000
_diffrn_orient_matrix_UB_23      0.0134198000
_diffrn_orient_matrix_UB_31      0.0008104000
_diffrn_orient_matrix_UB_32      -0.0608880000
_diffrn_orient_matrix_UB_33      0.0330693000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4390
_reflns_number_total             5701
_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 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1032P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. The hydrogen on the boron atom was found
in the difference map and allowed to freely refine.
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30)
1.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
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 0.40500(4) 0.54542(4) 0.29125(3) 0.02461(17) Uani 1 1 d . . . . .
P1 P 0.55013(14) 0.68478(13) 0.21896(9) 0.0233(3) Uani 1 1 d . . . . .
P2 P 0.76147(14) 0.58139(13) 0.68939(10) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.8340(4) 0.5744(4) 0.5088(3) 0.0222(10) Uani 1 1 d . . . . .
N2 N 0.7600(4) 0.6078(4) 0.3585(3) 0.0224(10) Uani 1 1 d . . . . .
C1 C 0.7991(5) 0.4598(5) 0.5016(4) 0.0230(12) Uani 1 1 d . . . . .
C2 C 0.8112(6) 0.3402(5) 0.5663(4) 0.0293(13) Uani 1 1 d . . . . .
H2 H 0.8425 0.3262 0.6283 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7765(6) 0.2407(5) 0.5380(4) 0.0311(13) Uani 1 1 d . . . . .
H3 H 0.7849 0.1579 0.5810 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7293(6) 0.2623(5) 0.4466(4) 0.0314(14) Uani 1 1 d . . . . .
H4 H 0.7061 0.1936 0.4284 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7158(5) 0.3825(5) 0.3817(4) 0.0271(13) Uani 1 1 d . . . . .
H5 H 0.6825 0.3967 0.3202 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7521(5) 0.4815(5) 0.4095(4) 0.0232(12) Uani 1 1 d . . . . .
C7 C 0.7306(5) 0.6612(5) 0.2578(3) 0.0255(12) Uani 1 1 d . . . . .
H7A H 0.7795 0.6057 0.2264 0.031 Uiso 1 1 calc R U . . .
H7B H 0.7661 0.7437 0.2352 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5788(6) 0.6848(5) 0.0934(4) 0.0267(12) Uani 1 1 d . . . . .
C9 C 0.6081(6) 0.5453(5) 0.0997(4) 0.0318(14) Uani 1 1 d . . . . .
H9A H 0.6915 0.5099 0.1349 0.048 Uiso 1 1 calc R U . . .
H9B H 0.6157 0.5385 0.0366 0.048 Uiso 1 1 calc R U . . .
H9C H 0.5358 0.4989 0.1316 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4474(6) 0.7360(6) 0.0360(4) 0.0346(14) Uani 1 1 d . . . . .
H10A H 0.3748 0.6921 0.0700 0.052 Uiso 1 1 calc R U . . .
H10B H 0.4555 0.7221 -0.0248 0.052 Uiso 1 1 calc R U . . .
H10C H 0.4288 0.8263 0.0267 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6928(6) 0.7568(6) 0.0420(4) 0.0352(14) Uani 1 1 d . . . . .
H11A H 0.6946 0.7551 -0.0226 0.053 Uiso 1 1 calc R U . . .
H11B H 0.7774 0.7168 0.0740 0.053 Uiso 1 1 calc R U . . .
H11C H 0.6788 0.8442 0.0421 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4927(6) 0.8494(5) 0.2212(4) 0.0286(13) Uani 1 1 d . . . . .
C13 C 0.5197(6) 0.8451(5) 0.3234(4) 0.0325(14) Uani 1 1 d . . . . .
H13A H 0.4922 0.7673 0.3666 0.049 Uiso 1 1 calc R U . . .
H13B H 0.4694 0.9176 0.3352 0.049 Uiso 1 1 calc R U . . .
H13C H 0.6146 0.8477 0.3330 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5628(6) 0.9572(5) 0.1547(4) 0.0353(14) Uani 1 1 d . . . . .
H14A H 0.6589 0.9391 0.1662 0.053 Uiso 1 1 calc R U . . .
H14B H 0.5320 1.0364 0.1660 0.053 Uiso 1 1 calc R U . . .
H14C H 0.5420 0.9643 0.0898 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3431(6) 0.8758(5) 0.2020(4) 0.0331(14) Uani 1 1 d . . . . .
H15A H 0.3238 0.8808 0.1373 0.050 Uiso 1 1 calc R U . . .
H15B H 0.3107 0.9557 0.2117 0.050 Uiso 1 1 calc R U . . .
H15C H 0.2989 0.8078 0.2447 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8883(5) 0.5860(5) 0.5954(3) 0.0249(12) Uani 1 1 d . . . . .
H16A H 0.9283 0.6662 0.5803 0.030 Uiso 1 1 calc R U . . .
H16B H 0.9600 0.5168 0.6207 0.030 Uiso 1 1 calc R U . . .
C17 C 0.8803(5) 0.5273(5) 0.7949(4) 0.0277(13) Uani 1 1 d . . . . .
C18 C 0.9162(6) 0.3843(5) 0.8141(4) 0.0318(13) Uani 1 1 d . . . . .
H18A H 0.9673 0.3702 0.7623 0.048 Uiso 1 1 calc R U . . .
H18B H 0.8347 0.3432 0.8200 0.048 Uiso 1 1 calc R U . . .
H18C H 0.9692 0.3491 0.8723 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8069(6) 0.5452(6) 0.8814(4) 0.0353(14) Uani 1 1 d . . . . .
H19A H 0.7918 0.6350 0.8745 0.053 Uiso 1 1 calc R U . . .
H19B H 0.8610 0.5013 0.9380 0.053 Uiso 1 1 calc R U . . .
H19C H 0.7215 0.5105 0.8862 0.053 Uiso 1 1 calc R U . . .
C20 C 1.0086(6) 0.5903(6) 0.7843(4) 0.0356(14) Uani 1 1 d . . . . .
H20A H 0.9874 0.6797 0.7773 0.053 Uiso 1 1 calc R U . . .
H20B H 1.0545 0.5816 0.7288 0.053 Uiso 1 1 calc R U . . .
H20C H 1.0660 0.5500 0.8398 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6954(6) 0.7520(5) 0.6666(4) 0.0307(13) Uani 1 1 d . . . . .
C22 C 0.7946(7) 0.8430(6) 0.6741(5) 0.0424(16) Uani 1 1 d . . . . .
H22A H 0.8739 0.8309 0.6391 0.064 Uiso 1 1 calc R U . . .
H22B H 0.8195 0.8262 0.7399 0.064 Uiso 1 1 calc R U . . .
H22C H 0.7534 0.9298 0.6482 0.064 Uiso 1 1 calc R U . . .
C23 C 0.5780(6) 0.7587(6) 0.7311(4) 0.0371(15) Uani 1 1 d . . . . .
H23A H 0.5306 0.8435 0.7105 0.056 Uiso 1 1 calc R U . . .
H23B H 0.6113 0.7391 0.7955 0.056 Uiso 1 1 calc R U . . .
H23C H 0.5175 0.6977 0.7282 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6366(6) 0.7973(6) 0.5647(4) 0.0378(15) Uani 1 1 d . . . . .
H24A H 0.7090 0.8051 0.5205 0.057 Uiso 1 1 calc R U . . .
H24B H 0.5842 0.8791 0.5528 0.057 Uiso 1 1 calc R U . . .
H24C H 0.5798 0.7360 0.5569 0.057 Uiso 1 1 calc R U . . .
B1 B 0.8154(6) 0.6667(6) 0.4188(4) 0.0255(14) Uani 1 1 d . . . . .
H1 H 0.847(6) 0.769(5) 0.399(4) 0.038 Uiso 1 1 d . U . . .
C25 C 0.1614(8) 0.8069(8) -0.1198(7) 0.069(3) Uani 1 1 d . . . . .
H25 H 0.2026 0.7288 -0.0802 0.083 Uiso 1 1 calc R U . . .
C26 C 0.1886(8) 0.8478(8) -0.2142(7) 0.068(2) Uani 1 1 d . . . . .
H26 H 0.2510 0.7989 -0.2394 0.082 Uiso 1 1 calc R U . . .
C27 C 0.1262(9) 0.9571(8) -0.2702(6) 0.060(2) Uani 1 1 d . . . . .
H27 H 0.1440 0.9837 -0.3350 0.072 Uiso 1 1 calc R U . . .
C28 C 0.0378(8) 1.0302(8) -0.2355(6) 0.063(2) Uani 1 1 d . . . . .
H28 H -0.0054 1.1071 -0.2753 0.076 Uiso 1 1 calc R U . . .
C29 C 0.0126(9) 0.9900(9) -0.1415(6) 0.074(3) Uani 1 1 d . . . . .
H29 H -0.0489 1.0395 -0.1162 0.089 Uiso 1 1 calc R U . . .
C30 C 0.0747(10) 0.8807(9) -0.0847(6) 0.081(3) Uani 1 1 d . . . . .
H30 H 0.0577 0.8551 -0.0197 0.097 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 P1 2.2821(15) . ?
Pd1 P2 2.2850(15) 2_666 ?
P1 C7 1.893(6) . ?
P1 C8 1.914(5) . ?
P1 C12 1.897(5) . ?
P2 Pd1 2.2849(15) 2_666 ?
P2 C16 1.898(5) . ?
P2 C17 1.903(6) . ?
P2 C21 1.892(6) . ?
N1 C1 1.411(6) . ?
N1 C16 1.470(6) . ?
N1 B1 1.426(8) . ?
N2 C6 1.399(7) . ?
N2 C7 1.467(6) . ?
N2 B1 1.433(7) . ?
C1 C2 1.387(7) . ?
C1 C6 1.411(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.541(8) . ?
C8 C10 1.549(8) . ?
C8 C11 1.544(8) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.552(7) . ?
C12 C14 1.546(8) . ?
C12 C15 1.527(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.548(8) . ?
C17 C19 1.554(7) . ?
C17 C20 1.532(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.540(8) . ?
C21 C23 1.542(8) . ?
C21 C24 1.560(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B1 H1 1.17(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(12) . ?
C25 C30 1.365(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.350(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.351(12) . ?
C30 H30 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
P1 Pd1 P2 159.99(5) . 2_666 ?
C7 P1 Pd1 121.78(17) . . ?
C7 P1 C8 97.2(2) . . ?
C7 P1 C12 103.3(2) . . ?
C8 P1 Pd1 111.19(18) . . ?
C12 P1 Pd1 111.66(19) . . ?
C12 P1 C8 110.6(2) . . ?
C16 P2 Pd1 120.47(18) . 2_666 ?
C16 P2 C17 98.1(2) . . ?
C17 P2 Pd1 111.10(18) . 2_666 ?
C21 P2 Pd1 112.08(19) . 2_666 ?
C21 P2 C16 104.1(3) . . ?
C21 P2 C17 109.8(3) . . ?
C1 N1 C16 122.9(4) . . ?
C1 N1 B1 108.0(4) . . ?
B1 N1 C16 129.0(5) . . ?
C6 N2 C7 123.6(4) . . ?
C6 N2 B1 108.2(4) . . ?
B1 N2 C7 127.8(5) . . ?
C2 C1 N1 130.5(5) . . ?
C2 C1 C6 121.2(5) . . ?
C6 C1 N1 108.2(4) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(5) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C1 108.5(4) . . ?
C5 C6 N2 131.0(5) . . ?
C5 C6 C1 120.3(5) . . ?
P1 C7 H7A 108.1 . . ?
P1 C7 H7B 108.1 . . ?
N2 C7 P1 116.9(4) . . ?
N2 C7 H7A 108.1 . . ?
N2 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C9 C8 P1 105.5(4) . . ?
C9 C8 C10 107.2(5) . . ?
C9 C8 C11 108.8(5) . . ?
C10 C8 P1 108.5(4) . . ?
C11 C8 P1 116.6(4) . . ?
C11 C8 C10 109.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 104.8(4) . . ?
C14 C12 P1 116.3(4) . . ?
C14 C12 C13 108.6(5) . . ?
C15 C12 P1 109.0(4) . . ?
C15 C12 C13 108.0(5) . . ?
C15 C12 C14 109.6(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16A 108.7 . . ?
P2 C16 H16B 108.7 . . ?
N1 C16 P2 114.2(4) . . ?
N1 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 P2 105.7(4) . . ?
C18 C17 C19 107.5(4) . . ?
C19 C17 P2 109.4(4) . . ?
C20 C17 P2 116.3(4) . . ?
C20 C17 C18 108.8(5) . . ?
C20 C17 C19 108.8(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 . . ?
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 . . ?
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 . . ?
C22 C21 P2 117.5(4) . . ?
C22 C21 C23 109.9(5) . . ?
C22 C21 C24 108.3(5) . . ?
C23 C21 P2 108.8(4) . . ?
C23 C21 C24 106.5(5) . . ?
C24 C21 P2 105.2(4) . . ?
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 . . ?
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 . . ?
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 . . ?
N1 B1 N2 106.9(5) . . ?
N1 B1 H1 125(3) . . ?
N2 B1 H1 128(3) . . ?
C26 C25 H25 120.5 . . ?
C30 C25 H25 120.5 . . ?
C30 C25 C26 119.0(8) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(8) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(8) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(8) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(8) . . ?
C29 C30 H30 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
Pd1 P1 C7 N2 -36.8(5) . . . . ?
Pd1 P1 C12 C13 74.5(4) . . . . ?
Pd1 P1 C12 C14 -165.6(4) . . . . ?
Pd1 P1 C12 C15 -41.0(4) . . . . ?
Pd1 P2 C16 N1 36.1(4) 2_666 . . . ?
Pd1 P2 C21 C22 166.6(4) 2_666 . . . ?
Pd1 P2 C21 C23 40.9(4) 2_666 . . . ?
Pd1 P2 C21 C24 -72.8(4) 2_666 . . . ?
N1 C1 C2 C3 -175.7(5) . . . . ?
N1 C1 C6 N2 1.3(6) . . . . ?
N1 C1 C6 C5 177.3(5) . . . . ?
C1 N1 C16 P2 -74.1(5) . . . . ?
C1 N1 B1 N2 3.8(6) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C2 C1 C6 N2 -175.6(5) . . . . ?
C2 C1 C6 C5 0.5(8) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C4 C5 C6 N2 173.9(5) . . . . ?
C4 C5 C6 C1 -1.1(8) . . . . ?
C6 N2 C7 P1 73.1(6) . . . . ?
C6 N2 B1 N1 -3.1(6) . . . . ?
C6 C1 C2 C3 0.4(8) . . . . ?
C7 P1 C12 C13 -58.1(4) . . . . ?
C7 P1 C12 C14 61.9(4) . . . . ?
C7 P1 C12 C15 -173.5(4) . . . . ?
C7 N2 C6 C1 174.3(4) . . . . ?
C7 N2 C6 C5 -1.2(9) . . . . ?
C7 N2 B1 N1 -175.9(5) . . . . ?
C8 P1 C7 N2 -157.3(4) . . . . ?
C8 P1 C12 C13 -161.2(4) . . . . ?
C8 P1 C12 C14 -41.2(5) . . . . ?
C8 P1 C12 C15 83.4(4) . . . . ?
C12 P1 C7 N2 89.5(4) . . . . ?
C16 P2 C21 C22 -61.6(5) . . . . ?
C16 P2 C21 C23 172.7(4) . . . . ?
C16 P2 C21 C24 59.0(4) . . . . ?
C16 N1 C1 C2 -2.9(8) . . . . ?
C16 N1 C1 C6 -179.3(4) . . . . ?
C16 N1 B1 N2 179.7(5) . . . . ?
C17 P2 C16 N1 156.5(4) . . . . ?
C17 P2 C21 C22 42.6(5) . . . . ?
C17 P2 C21 C23 -83.1(4) . . . . ?
C17 P2 C21 C24 163.2(4) . . . . ?
C21 P2 C16 N1 -90.6(4) . . . . ?
B1 N1 C1 C2 173.2(6) . . . . ?
B1 N1 C1 C6 -3.2(6) . . . . ?
B1 N1 C16 P2 110.7(5) . . . . ?
B1 N2 C6 C1 1.1(6) . . . . ?
B1 N2 C6 C5 -174.4(6) . . . . ?
B1 N2 C7 P1 -115.0(5) . . . . ?
C25 C26 C27 C28 1.2(12) . . . . ?
C26 C25 C30 C29 2.2(14) . . . . ?
C26 C27 C28 C29 -0.3(13) . . . . ?
C27 C28 C29 C30 0.3(14) . . . . ?
C28 C29 C30 C25 -1.4(15) . . . . ?
C30 C25 C26 C27 -2.2(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.661
####################################################################### 
# 
# 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_007a-23009
_database_code_depnum_ccdc_archive 'CCDC 2243701'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H102 B2 N4 P4 Pd2, 2(C6 H6)'
_chemical_formula_sum            'C74 H114 B2 N4 P4 Pd2'
_chemical_formula_weight         1417.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   24.5886(7)
_cell_length_b                   11.3054(3)
_cell_length_c                   29.5087(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.397(3)
_cell_angle_gamma                90
_cell_volume                     7470.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66675
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.4500
_cell_measurement_theta_min      1.8430
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.368
_exptl_absorpt_coefficient_mu    5.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         1.973
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12095
_reflns_number_total             13189
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.093
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         13189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.176
_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)+(0.0001P)²+102.0035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          
;
 Refined as a 2-component twin. The fractional volume of the second component
 was refined to 0.1978(14). The twin law found was (1 0 0 0 -1 0 -1 0 -1).
 The HKLF5 was generated with the program suite PLATON (A.L.Spek, J. Appl. 
 Cryst. 2003, 36, 7-11)
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The hydrogen atoms were generated 
 geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
 angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
 = 1.5 times Ueq(C) for CH3 groups.
 
 Several reflections were omitted due to detector and sample artifacts.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80216
 0.19784
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C49(H49A,H49B), C31(H31A,H31B), C40(H40A,H40B),
 C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C26(H26), C27(H27), C28(H28), C29(H29), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
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 0.61968(3) 0.05921(6) 1.10113(2) 0.03116(17) Uani 1 1 d . . . . .
P1 P 0.65828(10) 0.1952(2) 1.06561(9) 0.0304(5) Uani 1 1 d . . . . .
P2 P 0.39342(10) 0.0666(2) 0.84411(8) 0.0300(5) Uani 1 1 d . . . . .
N1 N 0.6019(3) 0.1234(7) 0.9632(3) 0.0294(16) Uani 1 1 d . . . . .
N2 N 0.5199(3) 0.0816(7) 0.8915(2) 0.0265(15) Uani 1 1 d . . . . .
C1 C 0.5388(4) -0.0227(8) 0.9181(3) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.5196(4) -0.1396(9) 0.9058(3) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.4854 -0.1573 0.8761 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5517(4) -0.2294(8) 0.9380(3) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.5399 -0.3093 0.9298 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6012(4) -0.2035(9) 0.9821(3) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.6222 -0.2665 1.0035 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6206(4) -0.0871(9) 0.9956(3) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.6538 -0.0697 1.0260 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5891(4) 0.0025(8) 0.9625(3) 0.0284(19) Uani 1 1 d . . . . .
C7 C 0.6556(4) 0.1746(9) 1.0016(3) 0.032(2) Uani 1 1 d . . . . .
H7A H 0.6620 0.2530 0.9896 0.038 Uiso 1 1 calc R U . . .
H7B H 0.6899 0.1241 1.0047 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7420(4) 0.2093(10) 1.0998(4) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.7579(5) 0.2632(12) 1.1517(4) 0.063(4) Uani 1 1 d . . . . .
H9A H 0.7462 0.3468 1.1481 0.094 Uiso 1 1 calc R U . . .
H9B H 0.8010 0.2567 1.1716 0.094 Uiso 1 1 calc R U . . .
H9C H 0.7366 0.2206 1.1683 0.094 Uiso 1 1 calc R U . . .
C10 C 0.7735(5) 0.2774(11) 1.0728(5) 0.059(3) Uani 1 1 d . . . . .
H10A H 0.7674 0.2363 1.0418 0.089 Uiso 1 1 calc R U . . .
H10B H 0.8163 0.2821 1.0941 0.089 Uiso 1 1 calc R U . . .
H10C H 0.7569 0.3574 1.0651 0.089 Uiso 1 1 calc R U . . .
C11 C 0.7670(4) 0.0799(10) 1.1083(4) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.7545 0.0393 1.1317 0.072 Uiso 1 1 calc R U . . .
H11B H 0.8107 0.0821 1.1219 0.072 Uiso 1 1 calc R U . . .
H11C H 0.7514 0.0374 1.0765 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6216(4) 0.3441(9) 1.0618(4) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.6501(5) 0.4503(10) 1.0478(5) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.6880 0.4697 1.0757 0.074 Uiso 1 1 calc R U . . .
H13B H 0.6231 0.5184 1.0404 0.074 Uiso 1 1 calc R U . . .
H13C H 0.6574 0.4308 1.0185 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5575(4) 0.3284(10) 1.0222(4) 0.044(3) Uani 1 1 d . . . . .
H14A H 0.5580 0.3227 0.9892 0.066 Uiso 1 1 calc R U . . .
H14B H 0.5333 0.3964 1.0230 0.066 Uiso 1 1 calc R U . . .
H14C H 0.5404 0.2559 1.0291 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6174(5) 0.3691(10) 1.1120(4) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.5882 0.4321 1.1074 0.062 Uiso 1 1 calc R U . . .
H15B H 0.6565 0.3940 1.1368 0.062 Uiso 1 1 calc R U . . .
H15C H 0.6048 0.2971 1.1235 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4693(4) 0.0844(9) 0.8433(3) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.4746 0.0207 0.8225 0.036 Uiso 1 1 calc R U . . .
H16B H 0.4700 0.1607 0.8271 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3723(4) 0.2232(9) 0.8545(3) 0.031(2) Uani 1 1 d . . . . .
C18 C 0.4222(4) 0.2622(9) 0.9043(3) 0.035(2) Uani 1 1 d . . . . .
H18A H 0.4278 0.2017 0.9296 0.052 Uiso 1 1 calc R U . . .
H18B H 0.4111 0.3373 0.9148 0.052 Uiso 1 1 calc R U . . .
H18C H 0.4595 0.2725 0.9002 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3678(5) 0.3136(9) 0.8136(4) 0.039(2) Uani 1 1 d . . . . .
H19A H 0.3609 0.3928 0.8237 0.059 Uiso 1 1 calc R U . . .
H19B H 0.3346 0.2919 0.7823 0.059 Uiso 1 1 calc R U . . .
H19C H 0.4051 0.3133 0.8091 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3139(4) 0.2181(10) 0.8607(3) 0.038(2) Uani 1 1 d . . . . .
H20A H 0.3196 0.1709 0.8902 0.057 Uiso 1 1 calc R U . . .
H20B H 0.2830 0.1818 0.8312 0.057 Uiso 1 1 calc R U . . .
H20C H 0.3017 0.2985 0.8648 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3505(4) 0.0199(9) 0.7770(3) 0.036(2) Uani 1 1 d . . . . .
C22 C 0.3669(5) 0.0854(11) 0.7387(3) 0.044(3) Uani 1 1 d . . . . .
H22A H 0.3555 0.1688 0.7374 0.066 Uiso 1 1 calc R U . . .
H22B H 0.3457 0.0494 0.7058 0.066 Uiso 1 1 calc R U . . .
H22C H 0.4101 0.0797 0.7484 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2824(4) 0.0313(12) 0.7616(4) 0.051(3) Uani 1 1 d . . . . .
H23A H 0.2716 0.1152 0.7599 0.077 Uiso 1 1 calc R U . . .
H23B H 0.2717 -0.0087 0.7862 0.077 Uiso 1 1 calc R U . . .
H23C H 0.2609 -0.0052 0.7289 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3647(5) -0.1119(10) 0.7756(4) 0.043(2) Uani 1 1 d . . . . .
H24A H 0.3421 -0.1429 0.7420 0.065 Uiso 1 1 calc R U . . .
H24B H 0.3536 -0.1553 0.7992 0.065 Uiso 1 1 calc R U . . .
H24C H 0.4076 -0.1218 0.7847 0.065 Uiso 1 1 calc R U . . .
C49 C 0.5632(4) 0.3030(9) 0.8969(4) 0.039(2) Uani 1 1 d . . . . .
H49A H 0.5293 0.3135 0.8641 0.047 Uiso 1 1 calc R U . . .
H49B H 0.5592 0.3626 0.9199 0.047 Uiso 1 1 calc R U . . .
C50 C 0.6217(4) 0.3244(9) 0.8915(3) 0.034(2) Uani 1 1 d . . . . .
C51 C 0.6406(5) 0.2424(10) 0.8657(4) 0.042(2) Uani 1 1 d . . . . .
H51 H 0.6170 0.1746 0.8514 0.051 Uiso 1 1 calc R U . . .
C52 C 0.6944(5) 0.2598(11) 0.8608(5) 0.052(3) Uani 1 1 d . . . . .
H52 H 0.7067 0.2047 0.8425 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7295(5) 0.3569(12) 0.8825(5) 0.056(3) Uani 1 1 d . . . . .
H53 H 0.7667 0.3663 0.8802 0.067 Uiso 1 1 calc R U . . .
C54 C 0.7116(5) 0.4407(11) 0.9076(4) 0.049(3) Uani 1 1 d . . . . .
H54 H 0.7357 0.5081 0.9218 0.059 Uiso 1 1 calc R U . . .
C55 C 0.6574(5) 0.4249(11) 0.9116(4) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.6445 0.4830 0.9282 0.053 Uiso 1 1 calc R U . . .
B1 B 0.5601(4) 0.1743(10) 0.9174(4) 0.029(2) Uani 1 1 d . . . . .
Pd2 Pd 1.03255(3) 0.43354(6) 0.90385(2) 0.02994(17) Uani 1 1 d . . . . .
P3 P 0.96405(10) 0.5532(2) 0.84676(8) 0.0276(5) Uani 1 1 d . . . . .
P4 P 0.89312(10) 0.7004(2) 1.05670(8) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.8798(3) 0.5700(7) 0.8908(2) 0.0263(15) Uani 1 1 d . . . . .
N4 N 0.8580(3) 0.6209(7) 0.9563(3) 0.0260(15) Uani 1 1 d . . . . .
C25 C 0.8726(4) 0.5001(8) 0.9602(3) 0.0276(19) Uani 1 1 d . . . . .
C26 C 0.8701(4) 0.4138(8) 0.9924(3) 0.0297(19) Uani 1 1 d . . . . .
H26 H 0.8608 0.4339 1.0197 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8813(4) 0.2977(9) 0.9842(3) 0.033(2) Uani 1 1 d . . . . .
H27 H 0.8797 0.2376 1.0061 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8950(4) 0.2676(9) 0.9442(3) 0.034(2) Uani 1 1 d . . . . .
H28 H 0.9016 0.1869 0.9390 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8990(4) 0.3535(8) 0.9119(3) 0.031(2) Uani 1 1 d . . . . .
H29 H 0.9102 0.3333 0.8857 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8863(4) 0.4698(8) 0.9194(3) 0.0293(19) Uani 1 1 d . . . . .
C31 C 0.8862(3) 0.5650(9) 0.8436(3) 0.0280(18) Uani 1 1 d . . . . .
H31A H 0.8675 0.6369 0.8243 0.034 Uiso 1 1 calc R U . . .
H31B H 0.8630 0.4963 0.8245 0.034 Uiso 1 1 calc R U . . .
C32 C 0.9439(5) 0.5019(9) 0.7806(3) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.9959(5) 0.5238(10) 0.7657(4) 0.042(2) Uani 1 1 d . . . . .
H33A H 1.0014 0.6091 0.7634 0.064 Uiso 1 1 calc R U . . .
H33B H 0.9869 0.4870 0.7333 0.064 Uiso 1 1 calc R U . . .
H33C H 1.0325 0.4893 0.7908 0.064 Uiso 1 1 calc R U . . .
C34 C 0.8860(5) 0.5574(11) 0.7405(3) 0.047(3) Uani 1 1 d . . . . .
H34A H 0.8898 0.6438 0.7415 0.071 Uiso 1 1 calc R U . . .
H34B H 0.8516 0.5347 0.7473 0.071 Uiso 1 1 calc R U . . .
H34C H 0.8802 0.5286 0.7075 0.071 Uiso 1 1 calc R U . . .
C35 C 0.9338(5) 0.3677(10) 0.7800(4) 0.044(2) Uani 1 1 d . . . . .
H35A H 0.9275 0.3360 0.7473 0.065 Uiso 1 1 calc R U . . .
H35B H 0.8985 0.3516 0.7865 0.065 Uiso 1 1 calc R U . . .
H35C H 0.9688 0.3300 0.8057 0.065 Uiso 1 1 calc R U . . .
C36 C 0.9914(4) 0.7120(9) 0.8548(3) 0.032(2) Uani 1 1 d . . . . .
C37 C 1.0565(4) 0.7154(10) 0.8622(4) 0.044(3) Uani 1 1 d . . . . .
H37A H 1.0799 0.6602 0.8887 0.067 Uiso 1 1 calc R U . . .
H37B H 1.0722 0.7957 0.8715 0.067 Uiso 1 1 calc R U . . .
H37C H 1.0592 0.6926 0.8312 0.067 Uiso 1 1 calc R U . . .
C38 C 0.9529(5) 0.7989(9) 0.8126(4) 0.044(2) Uani 1 1 d . . . . .
H38A H 0.9570 0.7789 0.7819 0.065 Uiso 1 1 calc R U . . .
H38B H 0.9667 0.8801 0.8224 0.065 Uiso 1 1 calc R U . . .
H38C H 0.9109 0.7923 0.8071 0.065 Uiso 1 1 calc R U . . .
C39 C 0.9889(4) 0.7532(9) 0.9038(3) 0.034(2) Uani 1 1 d . . . . .
H39A H 0.9472 0.7624 0.8987 0.051 Uiso 1 1 calc R U . . .
H39B H 1.0096 0.8291 0.9138 0.051 Uiso 1 1 calc R U . . .
H39C H 1.0084 0.6942 0.9298 0.051 Uiso 1 1 calc R U . . .
C40 C 0.8378(4) 0.6767(9) 0.9913(3) 0.030(2) Uani 1 1 d . . . . .
H40A H 0.8049 0.6280 0.9924 0.036 Uiso 1 1 calc R U . . .
H40B H 0.8206 0.7547 0.9775 0.036 Uiso 1 1 calc R U . . .
C41 C 0.9254(4) 0.8505(9) 1.0552(3) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.9498(5) 0.8422(10) 1.0150(4) 0.044(2) Uani 1 1 d . . . . .
H42A H 0.9725 0.7687 1.0194 0.066 Uiso 1 1 calc R U . . .
H42B H 0.9759 0.9099 1.0180 0.066 Uiso 1 1 calc R U . . .
H42C H 0.9164 0.8428 0.9820 0.066 Uiso 1 1 calc R U . . .
C43 C 0.8825(4) 0.9571(9) 1.0423(4) 0.043(2) Uani 1 1 d . . . . .
H43A H 0.8480 0.9419 1.0109 0.064 Uiso 1 1 calc R U . . .
H43B H 0.9034 1.0282 1.0389 0.064 Uiso 1 1 calc R U . . .
H43C H 0.8690 0.9691 1.0689 0.064 Uiso 1 1 calc R U . . .
C44 C 0.9785(4) 0.8739(9) 1.1059(4) 0.040(2) Uani 1 1 d . . . . .
H44A H 0.9639 0.8790 1.1321 0.060 Uiso 1 1 calc R U . . .
H44B H 0.9979 0.9485 1.1043 0.060 Uiso 1 1 calc R U . . .
H44C H 1.0074 0.8091 1.1134 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8378(4) 0.7100(9) 1.0858(4) 0.038(2) Uani 1 1 d . . . . .
C46 C 0.7793(4) 0.7772(10) 1.0558(4) 0.040(2) Uani 1 1 d . . . . .
H46A H 0.7885 0.8584 1.0497 0.060 Uiso 1 1 calc R U . . .
H46B H 0.7546 0.7787 1.0747 0.060 Uiso 1 1 calc R U . . .
H46C H 0.7575 0.7371 1.0239 0.060 Uiso 1 1 calc R U . . .
C47 C 0.8680(5) 0.7662(10) 1.1378(4) 0.045(3) Uani 1 1 d . . . . .
H47A H 0.9047 0.7226 1.1575 0.068 Uiso 1 1 calc R U . . .
H47B H 0.8408 0.7629 1.1543 0.068 Uiso 1 1 calc R U . . .
H47C H 0.8779 0.8488 1.1345 0.068 Uiso 1 1 calc R U . . .
C48 C 0.8216(5) 0.5819(9) 1.0928(4) 0.037(2) Uani 1 1 d . . . . .
H48A H 0.8046 0.5419 1.0604 0.056 Uiso 1 1 calc R U . . .
H48B H 0.7923 0.5822 1.1073 0.056 Uiso 1 1 calc R U . . .
H48C H 0.8577 0.5399 1.1150 0.056 Uiso 1 1 calc R U . . .
C56 C 0.8342(5) 0.7896(10) 0.8847(4) 0.042(2) Uani 1 1 d . . . . .
H56A H 0.8656 0.8499 0.9005 0.050 Uiso 1 1 calc R U . . .
H56B H 0.8269 0.7849 0.8491 0.050 Uiso 1 1 calc R U . . .
C57 C 0.7773(4) 0.8293(9) 0.8885(3) 0.032(2) Uani 1 1 d . . . . .
C58 C 0.7708(5) 0.9355(11) 0.9075(4) 0.053(3) Uani 1 1 d . . . . .
H58 H 0.8019 0.9927 0.9165 0.064 Uiso 1 1 calc R U . . .
C59 C 0.7164(6) 0.9618(12) 0.9139(4) 0.059(3) Uani 1 1 d . . . . .
H59 H 0.7116 1.0339 0.9283 0.071 Uiso 1 1 calc R U . . .
C60 C 0.6725(6) 0.8767(14) 0.8980(4) 0.062(3) Uani 1 1 d . . . . .
H60 H 0.6362 0.8930 0.9010 0.074 Uiso 1 1 calc R U . . .
C61 C 0.6777(5) 0.7708(13) 0.8783(4) 0.059(3) Uani 1 1 d . . . . .
H61 H 0.6463 0.7144 0.8687 0.071 Uiso 1 1 calc R U . . .
C62 C 0.7289(5) 0.7471(12) 0.8725(4) 0.047(3) Uani 1 1 d . . . . .
H62 H 0.7324 0.6747 0.8576 0.057 Uiso 1 1 calc R U . . .
B2 B 0.8580(4) 0.6652(10) 0.9101(4) 0.029(2) Uani 1 1 d . . . . .
C63 C 0.7681(6) 0.9923(14) 0.7677(6) 0.075(4) Uani 1 1 d . . . . .
H63 H 0.7306 0.9649 0.7657 0.090 Uiso 1 1 calc R U . . .
C64 C 0.8019(6) 1.0670(13) 0.8054(5) 0.065(3) Uani 1 1 d . . . . .
H64 H 0.7879 1.0910 0.8296 0.078 Uiso 1 1 calc R U . . .
C65 C 0.8555(6) 1.1069(11) 0.8083(5) 0.055(3) Uani 1 1 d . . . . .
H65 H 0.8789 1.1587 0.8344 0.066 Uiso 1 1 calc R U . . .
C66 C 0.8758(5) 1.0720(10) 0.7734(4) 0.049(3) Uani 1 1 d . . . . .
H66 H 0.9130 1.1008 0.7753 0.059 Uiso 1 1 calc R U . . .
C67 C 0.8428(5) 0.9958(10) 0.7359(4) 0.049(3) Uani 1 1 d . . . . .
H67 H 0.8575 0.9702 0.7123 0.059 Uiso 1 1 calc R U . . .
C68 C 0.7883(6) 0.9570(13) 0.7327(5) 0.067(4) Uani 1 1 d . . . . .
H68 H 0.7646 0.9059 0.7064 0.081 Uiso 1 1 calc R U . . .
C69 C 0.6022(5) 0.9866(10) 0.7751(4) 0.049(3) Uani 1 1 d . . . . .
H69 H 0.6402 0.9745 0.8017 0.059 Uiso 1 1 calc R U . . .
C70 C 0.5941(6) 1.0781(11) 0.7425(5) 0.056(3) Uani 1 1 d . . . . .
H70 H 0.6265 1.1290 0.7463 0.067 Uiso 1 1 calc R U . . .
C71 C 0.5386(6) 1.0957(11) 0.7040(4) 0.057(3) Uani 1 1 d . . . . .
H71 H 0.5326 1.1595 0.6815 0.069 Uiso 1 1 calc R U . . .
C72 C 0.4917(6) 1.0207(12) 0.6983(4) 0.057(3) Uani 1 1 d . . . . .
H72 H 0.4536 1.0330 0.6719 0.068 Uiso 1 1 calc R U . . .
C73 C 0.5005(5) 0.9276(13) 0.7311(4) 0.054(3) Uani 1 1 d . . . . .
H73 H 0.4685 0.8753 0.7268 0.065 Uiso 1 1 calc R U . . .
C74 C 0.5548(6) 0.9108(11) 0.7695(4) 0.052(3) Uani 1 1 d . . . . .
H74 H 0.5605 0.8480 0.7924 0.062 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 P1 2.277(2) . ?
Pd1 P2 2.273(2) 3_657 ?
P1 C7 1.877(9) . ?
P1 C8 1.889(10) . ?
P1 C12 1.892(10) . ?
P2 Pd1 2.273(2) 3_657 ?
P2 C16 1.886(9) . ?
P2 C17 1.905(10) . ?
P2 C21 1.894(9) . ?
N1 C6 1.400(12) . ?
N1 C7 1.460(11) . ?
N1 B1 1.438(12) . ?
N2 C1 1.386(11) . ?
N2 C16 1.452(10) . ?
N2 B1 1.426(13) . ?
C1 C2 1.401(13) . ?
C1 C6 1.410(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.539(15) . ?
C8 C10 1.529(16) . ?
C8 C11 1.566(15) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.529(14) . ?
C12 C14 1.536(14) . ?
C12 C15 1.553(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.541(12) . ?
C17 C19 1.549(13) . ?
C17 C20 1.520(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.538(13) . ?
C21 C23 1.549(13) . ?
C21 C24 1.536(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.529(13) . ?
C49 B1 1.589(15) . ?
C50 C51 1.397(14) . ?
C50 C55 1.408(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.403(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(15) . ?
C55 H55 0.9500 . ?
Pd2 P3 2.272(2) . ?
Pd2 P4 2.287(2) 3_767 ?
P3 C31 1.883(8) . ?
P3 C32 1.895(9) . ?
P3 C36 1.897(10) . ?
P4 Pd2 2.287(2) 3_767 ?
P4 C40 1.864(9) . ?
P4 C41 1.881(10) . ?
P4 C45 1.887(10) . ?
N3 C30 1.381(11) . ?
N3 C31 1.467(10) . ?
N3 B2 1.420(13) . ?
N4 C25 1.405(11) . ?
N4 C40 1.461(10) . ?
N4 B2 1.455(12) . ?
C25 C26 1.381(12) . ?
C25 C30 1.420(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.534(13) . ?
C32 C34 1.559(14) . ?
C32 C35 1.535(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.526(12) . ?
C36 C38 1.562(13) . ?
C36 C39 1.541(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.537(13) . ?
C41 C43 1.541(13) . ?
C41 C44 1.551(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.543(14) . ?
C45 C47 1.538(13) . ?
C45 C48 1.539(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.518(12) . ?
C56 B2 1.587(14) . ?
C57 C58 1.363(15) . ?
C57 C62 1.428(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.457(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(19) . ?
C60 H60 0.9500 . ?
C60 C61 1.361(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.365(16) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.370(19) . ?
C63 C68 1.378(19) . ?
C64 H64 0.9500 . ?
C64 C65 1.362(17) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(16) . ?
C66 H66 0.9500 . ?
C66 C67 1.372(16) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(17) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.370(17) . ?
C69 C74 1.400(16) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(17) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(18) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(18) . ?
C73 H73 0.9500 . ?
C73 C74 1.361(17) . ?
C74 H74 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
P2 Pd1 P1 163.34(9) 3_657 . ?
C7 P1 Pd1 122.1(3) . . ?
C7 P1 C8 97.2(5) . . ?
C7 P1 C12 103.5(4) . . ?
C8 P1 Pd1 112.4(4) . . ?
C8 P1 C12 110.1(5) . . ?
C12 P1 Pd1 110.4(3) . . ?
C16 P2 Pd1 120.5(3) . 3_657 ?
C16 P2 C17 103.9(4) . . ?
C16 P2 C21 98.3(4) . . ?
C17 P2 Pd1 109.8(3) . 3_657 ?
C21 P2 Pd1 112.8(3) . 3_657 ?
C21 P2 C17 110.8(4) . . ?
C6 N1 C7 121.6(8) . . ?
C6 N1 B1 108.0(8) . . ?
B1 N1 C7 129.6(8) . . ?
C1 N2 C16 121.6(8) . . ?
C1 N2 B1 109.0(7) . . ?
B1 N2 C16 129.2(8) . . ?
N2 C1 C2 131.1(8) . . ?
N2 C1 C6 108.3(8) . . ?
C2 C1 C6 120.3(9) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(8) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(9) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.7(9) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.2(9) . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C1 108.4(8) . . ?
C5 C6 N1 129.9(9) . . ?
C5 C6 C1 121.5(9) . . ?
P1 C7 H7A 107.7 . . ?
P1 C7 H7B 107.7 . . ?
N1 C7 P1 118.4(6) . . ?
N1 C7 H7A 107.7 . . ?
N1 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C9 C8 P1 109.7(7) . . ?
C9 C8 C11 106.9(10) . . ?
C10 C8 P1 116.0(8) . . ?
C10 C8 C9 110.1(10) . . ?
C10 C8 C11 107.7(9) . . ?
C11 C8 P1 106.0(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 117.0(7) . . ?
C13 C12 C14 109.1(9) . . ?
C13 C12 C15 109.4(9) . . ?
C14 C12 P1 104.8(7) . . ?
C14 C12 C15 107.1(8) . . ?
C15 C12 P1 108.9(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16A 108.3 . . ?
P2 C16 H16B 108.3 . . ?
N2 C16 P2 115.9(6) . . ?
N2 C16 H16A 108.3 . . ?
N2 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 P2 104.9(6) . . ?
C18 C17 C19 109.0(8) . . ?
C19 C17 P2 115.1(6) . . ?
C20 C17 P2 108.6(7) . . ?
C20 C17 C18 108.4(8) . . ?
C20 C17 C19 110.6(8) . . ?
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 . . ?
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 . . ?
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 . . ?
C22 C21 P2 115.7(7) . . ?
C22 C21 C23 108.9(8) . . ?
C23 C21 P2 110.6(7) . . ?
C24 C21 P2 105.3(7) . . ?
C24 C21 C22 108.4(8) . . ?
C24 C21 C23 107.7(9) . . ?
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 . . ?
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 . . ?
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 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C50 C49 B1 112.3(8) . . ?
B1 C49 H49A 109.1 . . ?
B1 C49 H49B 109.1 . . ?
C51 C50 C49 119.4(9) . . ?
C51 C50 C55 118.2(9) . . ?
C55 C50 C49 122.3(9) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.3(10) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.9(12) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.1(11) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.0(11) . . ?
C55 C54 H54 120.5 . . ?
C50 C55 H55 119.3 . . ?
C54 C55 C50 121.3(11) . . ?
C54 C55 H55 119.3 . . ?
N1 B1 C49 126.6(9) . . ?
N2 B1 N1 106.1(8) . . ?
N2 B1 C49 127.0(9) . . ?
P3 Pd2 P4 164.47(8) . 3_767 ?
C31 P3 Pd2 120.4(3) . . ?
C31 P3 C32 98.2(4) . . ?
C31 P3 C36 103.8(4) . . ?
C32 P3 Pd2 112.3(3) . . ?
C32 P3 C36 110.3(4) . . ?
C36 P3 Pd2 110.8(3) . . ?
C40 P4 Pd2 121.3(3) . 3_767 ?
C40 P4 C41 103.9(4) . . ?
C40 P4 C45 97.1(4) . . ?
C41 P4 Pd2 110.7(3) . 3_767 ?
C41 P4 C45 110.4(4) . . ?
C45 P4 Pd2 112.4(3) . 3_767 ?
C30 N3 C31 121.1(8) . . ?
C30 N3 B2 110.3(7) . . ?
B2 N3 C31 127.9(8) . . ?
C25 N4 C40 120.8(7) . . ?
C25 N4 B2 108.2(7) . . ?
B2 N4 C40 130.4(8) . . ?
N4 C25 C30 107.9(8) . . ?
C26 C25 N4 131.3(8) . . ?
C26 C25 C30 120.5(8) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.7(8) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(9) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(9) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 117.8(8) . . ?
C30 C29 H29 121.1 . . ?
N3 C30 C25 108.1(8) . . ?
N3 C30 C29 131.0(8) . . ?
C29 C30 C25 120.7(8) . . ?
P3 C31 H31A 107.9 . . ?
P3 C31 H31B 107.9 . . ?
N3 C31 P3 117.5(5) . . ?
N3 C31 H31A 107.9 . . ?
N3 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C33 C32 P3 110.6(7) . . ?
C33 C32 C34 108.9(8) . . ?
C33 C32 C35 107.8(9) . . ?
C34 C32 P3 115.3(7) . . ?
C35 C32 P3 106.7(7) . . ?
C35 C32 C34 107.2(9) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P3 109.8(7) . . ?
C37 C36 C38 110.6(8) . . ?
C37 C36 C39 107.7(8) . . ?
C38 C36 P3 115.4(7) . . ?
C39 C36 P3 104.8(6) . . ?
C39 C36 C38 108.2(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P4 C40 H40A 107.7 . . ?
P4 C40 H40B 107.7 . . ?
N4 C40 P4 118.6(6) . . ?
N4 C40 H40A 107.7 . . ?
N4 C40 H40B 107.7 . . ?
H40A C40 H40B 107.1 . . ?
C42 C41 P4 105.4(7) . . ?
C42 C41 C43 107.6(8) . . ?
C42 C41 C44 108.2(8) . . ?
C43 C41 P4 117.4(7) . . ?
C43 C41 C44 108.8(8) . . ?
C44 C41 P4 109.1(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 P4 116.4(7) . . ?
C47 C45 P4 109.6(7) . . ?
C47 C45 C46 108.7(8) . . ?
C47 C45 C48 107.4(8) . . ?
C48 C45 P4 106.4(6) . . ?
C48 C45 C46 108.0(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C57 C56 B2 113.5(8) . . ?
B2 C56 H56A 108.9 . . ?
B2 C56 H56B 108.9 . . ?
C58 C57 C56 124.0(10) . . ?
C58 C57 C62 119.1(10) . . ?
C62 C57 C56 116.9(9) . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(13) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 121.7 . . ?
C60 C59 C58 116.6(12) . . ?
C60 C59 H59 121.7 . . ?
C59 C60 H60 117.9 . . ?
C61 C60 C59 124.2(12) . . ?
C61 C60 H60 117.9 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.7(13) . . ?
C62 C61 H61 120.6 . . ?
C57 C62 H62 119.4 . . ?
C61 C62 C57 121.2(12) . . ?
C61 C62 H62 119.4 . . ?
N3 B2 N4 105.1(8) . . ?
N3 B2 C56 127.5(8) . . ?
N4 B2 C56 127.2(9) . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C68 120.1(12) . . ?
C68 C63 H63 120.0 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(12) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 119.9(12) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(11) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(11) . . ?
C68 C67 H67 120.4 . . ?
C63 C68 H68 120.0 . . ?
C67 C68 C63 120.0(11) . . ?
C67 C68 H68 120.0 . . ?
C70 C69 H69 119.7 . . ?
C70 C69 C74 120.5(11) . . ?
C74 C69 H69 119.7 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.4(12) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(12) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0(12) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.2(12) . . ?
C74 C73 H73 119.9 . . ?
C69 C74 H74 120.1 . . ?
C73 C74 C69 119.7(12) . . ?
C73 C74 H74 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C7 N1 39.0(9) . . . . ?
Pd1 P1 C8 C9 -67.3(9) . . . . ?
Pd1 P1 C8 C10 167.1(8) . . . . ?
Pd1 P1 C8 C11 47.7(8) . . . . ?
Pd1 P1 C12 C13 169.0(7) . . . . ?
Pd1 P1 C12 C14 -70.0(7) . . . . ?
Pd1 P1 C12 C15 44.3(7) . . . . ?
Pd1 P2 C16 N2 -37.4(8) 3_657 . . . ?
Pd1 P2 C21 C22 -168.1(6) 3_657 . . . ?
Pd1 P2 C21 C23 67.6(8) 3_657 . . . ?
Pd1 P2 C21 C24 -48.4(7) 3_657 . . . ?
N2 C1 C2 C3 172.8(9) . . . . ?
N2 C1 C6 N1 -0.9(10) . . . . ?
N2 C1 C6 C5 -175.7(8) . . . . ?
C1 N2 C16 P2 73.0(9) . . . . ?
C1 N2 B1 N1 -4.6(10) . . . . ?
C1 N2 B1 C49 168.5(8) . . . . ?
C1 C2 C3 C4 1.5(14) . . . . ?
C2 C1 C6 N1 174.2(8) . . . . ?
C2 C1 C6 C5 -0.7(13) . . . . ?
C2 C3 C4 C5 -0.3(14) . . . . ?
C3 C4 C5 C6 -1.2(14) . . . . ?
C4 C5 C6 N1 -171.9(9) . . . . ?
C4 C5 C6 C1 1.7(13) . . . . ?
C6 N1 C7 P1 -74.4(10) . . . . ?
C6 N1 B1 N2 4.0(10) . . . . ?
C6 N1 B1 C49 -169.1(9) . . . . ?
C6 C1 C2 C3 -1.0(13) . . . . ?
C7 P1 C8 C9 163.5(9) . . . . ?
C7 P1 C8 C10 38.0(9) . . . . ?
C7 P1 C8 C11 -81.4(8) . . . . ?
C7 P1 C12 C13 -58.7(8) . . . . ?
C7 P1 C12 C14 62.2(7) . . . . ?
C7 P1 C12 C15 176.6(6) . . . . ?
C7 N1 C6 C1 -172.8(7) . . . . ?
C7 N1 C6 C5 1.5(14) . . . . ?
C7 N1 B1 N2 173.8(8) . . . . ?
C7 N1 B1 C49 0.7(15) . . . . ?
C8 P1 C7 N1 161.2(8) . . . . ?
C8 P1 C12 C13 44.3(9) . . . . ?
C8 P1 C12 C14 165.3(7) . . . . ?
C8 P1 C12 C15 -80.3(8) . . . . ?
C12 P1 C7 N1 -86.0(8) . . . . ?
C12 P1 C8 C9 56.2(10) . . . . ?
C12 P1 C8 C10 -69.3(9) . . . . ?
C12 P1 C8 C11 171.3(7) . . . . ?
C16 P2 C21 C22 -40.0(8) . . . . ?
C16 P2 C21 C23 -164.3(8) . . . . ?
C16 P2 C21 C24 79.7(7) . . . . ?
C16 N2 C1 C2 4.6(14) . . . . ?
C16 N2 C1 C6 178.9(7) . . . . ?
C16 N2 B1 N1 -179.6(8) . . . . ?
C16 N2 B1 C49 -6.5(15) . . . . ?
C17 P2 C16 N2 86.0(7) . . . . ?
C17 P2 C21 C22 68.3(8) . . . . ?
C17 P2 C21 C23 -56.0(9) . . . . ?
C17 P2 C21 C24 -172.0(6) . . . . ?
C21 P2 C16 N2 -160.1(7) . . . . ?
C49 C50 C51 C52 -179.3(10) . . . . ?
C49 C50 C55 C54 177.9(9) . . . . ?
C50 C49 B1 N1 57.2(13) . . . . ?
C50 C49 B1 N2 -114.5(10) . . . . ?
C50 C51 C52 C53 1.4(17) . . . . ?
C51 C50 C55 C54 -2.4(15) . . . . ?
C51 C52 C53 C54 -2.6(18) . . . . ?
C52 C53 C54 C55 1.2(16) . . . . ?
C53 C54 C55 C50 1.3(15) . . . . ?
C55 C50 C51 C52 1.0(15) . . . . ?
B1 N1 C6 C1 -2.0(10) . . . . ?
B1 N1 C6 C5 172.2(9) . . . . ?
B1 N1 C7 P1 117.0(9) . . . . ?
B1 N2 C1 C2 -170.9(9) . . . . ?
B1 N2 C1 C6 3.5(10) . . . . ?
B1 N2 C16 P2 -112.5(9) . . . . ?
B1 C49 C50 C51 50.9(12) . . . . ?
B1 C49 C50 C55 -129.4(10) . . . . ?
Pd2 P3 C31 N3 41.0(8) . . . . ?
Pd2 P3 C32 C33 -71.5(8) . . . . ?
Pd2 P3 C32 C34 164.4(7) . . . . ?
Pd2 P3 C32 C35 45.5(8) . . . . ?
Pd2 P3 C36 C37 44.9(7) . . . . ?
Pd2 P3 C36 C38 170.6(6) . . . . ?
Pd2 P3 C36 C39 -70.5(6) . . . . ?
Pd2 P4 C40 N4 -36.0(8) 3_767 . . . ?
Pd2 P4 C41 C42 75.5(6) 3_767 . . . ?
Pd2 P4 C41 C43 -164.8(6) 3_767 . . . ?
Pd2 P4 C41 C44 -40.6(7) 3_767 . . . ?
Pd2 P4 C45 C46 -167.5(7) 3_767 . . . ?
Pd2 P4 C45 C47 68.6(8) 3_767 . . . ?
Pd2 P4 C45 C48 -47.2(7) 3_767 . . . ?
N4 C25 C26 C27 173.0(9) . . . . ?
N4 C25 C30 N3 -0.4(10) . . . . ?
N4 C25 C30 C29 -176.2(8) . . . . ?
C25 N4 C40 P4 71.3(10) . . . . ?
C25 N4 B2 N3 -6.5(9) . . . . ?
C25 N4 B2 C56 169.2(9) . . . . ?
C25 C26 C27 C28 0.0(14) . . . . ?
C26 C25 C30 N3 173.9(8) . . . . ?
C26 C25 C30 C29 -1.8(13) . . . . ?
C26 C27 C28 C29 1.4(14) . . . . ?
C27 C28 C29 C30 -2.9(14) . . . . ?
C28 C29 C30 N3 -171.5(9) . . . . ?
C28 C29 C30 C25 3.1(13) . . . . ?
C30 N3 C31 P3 -75.8(10) . . . . ?
C30 N3 B2 N4 6.4(10) . . . . ?
C30 N3 B2 C56 -169.4(9) . . . . ?
C30 C25 C26 C27 0.2(13) . . . . ?
C31 P3 C32 C33 160.7(7) . . . . ?
C31 P3 C32 C34 36.7(9) . . . . ?
C31 P3 C32 C35 -82.2(8) . . . . ?
C31 P3 C36 C37 175.5(6) . . . . ?
C31 P3 C36 C38 -58.7(7) . . . . ?
C31 P3 C36 C39 60.1(6) . . . . ?
C31 N3 C30 C25 -175.0(7) . . . . ?
C31 N3 C30 C29 0.1(14) . . . . ?
C31 N3 B2 N4 176.8(7) . . . . ?
C31 N3 B2 C56 1.1(15) . . . . ?
C32 P3 C31 N3 162.9(7) . . . . ?
C32 P3 C36 C37 -80.2(7) . . . . ?
C32 P3 C36 C38 45.6(8) . . . . ?
C32 P3 C36 C39 164.5(6) . . . . ?
C36 P3 C31 N3 -83.7(8) . . . . ?
C36 P3 C32 C33 52.6(8) . . . . ?
C36 P3 C32 C34 -71.5(9) . . . . ?
C36 P3 C32 C35 169.6(7) . . . . ?
C40 P4 C41 C42 -56.2(7) . . . . ?
C40 P4 C41 C43 63.5(8) . . . . ?
C40 P4 C41 C44 -172.3(6) . . . . ?
C40 P4 C45 C46 -39.4(8) . . . . ?
C40 P4 C45 C47 -163.2(7) . . . . ?
C40 P4 C45 C48 80.9(7) . . . . ?
C40 N4 C25 C26 2.3(14) . . . . ?
C40 N4 C25 C30 175.9(7) . . . . ?
C40 N4 B2 N3 -176.9(8) . . . . ?
C40 N4 B2 C56 -1.2(15) . . . . ?
C41 P4 C40 N4 89.2(8) . . . . ?
C41 P4 C45 C46 68.3(8) . . . . ?
C41 P4 C45 C47 -55.5(8) . . . . ?
C41 P4 C45 C48 -171.4(6) . . . . ?
C45 P4 C40 N4 -157.7(7) . . . . ?
C45 P4 C41 C42 -159.4(6) . . . . ?
C45 P4 C41 C43 -39.7(8) . . . . ?
C45 P4 C41 C44 84.5(7) . . . . ?
C56 C57 C58 C59 -174.3(9) . . . . ?
C56 C57 C62 C61 174.6(10) . . . . ?
C57 C56 B2 N3 135.8(10) . . . . ?
C57 C56 B2 N4 -39.0(14) . . . . ?
C57 C58 C59 C60 -2.7(15) . . . . ?
C58 C57 C62 C61 -3.3(15) . . . . ?
C58 C59 C60 C61 1.8(18) . . . . ?
C59 C60 C61 C62 -1.7(19) . . . . ?
C60 C61 C62 C57 2.4(16) . . . . ?
C62 C57 C58 C59 3.4(14) . . . . ?
B2 N3 C30 C25 -3.8(10) . . . . ?
B2 N3 C30 C29 171.3(9) . . . . ?
B2 N3 C31 P3 114.7(9) . . . . ?
B2 N4 C25 C26 -169.2(9) . . . . ?
B2 N4 C25 C30 4.4(9) . . . . ?
B2 N4 C40 P4 -119.4(9) . . . . ?
B2 C56 C57 C58 126.0(10) . . . . ?
B2 C56 C57 C62 -51.8(12) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C64 C63 C68 C67 1(2) . . . . ?
C64 C65 C66 C67 -0.9(19) . . . . ?
C65 C66 C67 C68 1.7(18) . . . . ?
C66 C67 C68 C63 -2(2) . . . . ?
C68 C63 C64 C65 0(2) . . . . ?
C69 C70 C71 C72 -0.7(19) . . . . ?
C70 C69 C74 C73 0.6(17) . . . . ?
C70 C71 C72 C73 -0.1(18) . . . . ?
C71 C72 C73 C74 1.1(17) . . . . ?
C72 C73 C74 C69 -1.3(17) . . . . ?
C74 C69 C70 C71 0.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80216
2 0.19784

####################################################################### 
# 
# 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_mini2-22012
_database_code_depnum_ccdc_archive 'CCDC 2243699'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H53 B N2 O P2 Pd, C5 H12'
_chemical_formula_sum            'C37 H65 B N2 O P2 Pd'
_chemical_formula_weight         733.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H51N2P2Pd1O1B1
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'
B B 0.0013 0.0007 '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'

_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                   14.9723(7)
_cell_length_b                   11.4923(6)
_cell_length_c                   23.5265(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.439(6)
_cell_angle_gamma                90
_cell_volume                     3902.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12290
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.1300
_cell_measurement_theta_min      1.8180
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  28.00   0.50   23.00    --   20.00  54.00 -30.00   86
  2  ω     57.00 106.00   0.50   23.00    --   20.00  54.00 -30.00   98
  3  ω    -74.00 109.00   0.50   23.00    --   20.00  54.00-120.00  366
  4  ω    -74.00 108.00   0.50   23.00    --   20.00  54.00 171.87  364
  5  ω    -41.00 -16.00   0.50   23.00    --   20.00  54.00   0.00   50
  6  ω     41.00  67.00   0.50   23.00    --   20.00  54.00   0.00   52
  7  ω     -1.00  56.00   0.50   23.00    --   20.00  54.00 -90.00  114
  8  ω     35.00  60.00   0.50   23.00    --   20.00  54.00 -60.00   50
  9  ω    -67.00 -42.00   0.50   23.00    --   20.00  54.00 -30.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0323947000
_diffrn_orient_matrix_UB_12      -0.0024113000
_diffrn_orient_matrix_UB_13      -0.0281395000
_diffrn_orient_matrix_UB_21      0.0360265000
_diffrn_orient_matrix_UB_22      -0.0160005000
_diffrn_orient_matrix_UB_23      -0.0128463000
_diffrn_orient_matrix_UB_31      -0.0083092000
_diffrn_orient_matrix_UB_32      -0.0595586000
_diffrn_orient_matrix_UB_33      0.0046100000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6106
_reflns_number_total             7971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.020
_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)+(0.0243P)²+2.2124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C17(H17A,H17B), C25(H25A,H25B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C20(H20), C21(H21), C22(H22), C23(H23)
1.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
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 0.04422(2) 0.38819(2) 0.32843(2) 0.01461(6) Uani 1 1 d . . . . .
P1 P 0.19012(5) 0.46276(6) 0.33030(3) 0.01446(15) Uani 1 1 d . . . . .
P2 P -0.05754(5) 0.25099(6) 0.35000(3) 0.01784(16) Uani 1 1 d . . . . .
O1 O -0.05788(16) 0.7804(2) 0.08150(10) 0.0434(6) Uani 1 1 d . . . . .
N1 N 0.23001(14) 0.25577(18) 0.38000(10) 0.0162(5) Uani 1 1 d . . . . .
N2 N 0.10666(14) 0.15371(18) 0.39278(10) 0.0161(5) Uani 1 1 d . . . . .
C1 C -0.06083(18) 0.5266(2) 0.29039(13) 0.0226(7) Uani 1 1 d . . . . .
H1A H -0.1222 0.4883 0.2810 0.027 Uiso 1 1 calc R U . . .
H1B H -0.0597 0.5822 0.3227 0.027 Uiso 1 1 calc R U . . .
C2 C -0.05865(17) 0.5976(2) 0.23796(12) 0.0202(6) Uani 1 1 d . . . . .
C3 C -0.07109(18) 0.5452(3) 0.18213(13) 0.0239(7) Uani 1 1 d . . . . .
H3 H -0.0799 0.4634 0.1790 0.029 Uiso 1 1 calc R U . . .
C4 C -0.07101(18) 0.6071(3) 0.13190(13) 0.0277(7) Uani 1 1 d . . . . .
H4 H -0.0803 0.5679 0.0952 0.033 Uiso 1 1 calc R U . . .
C5 C -0.0574(2) 0.7262(3) 0.13493(14) 0.0287(7) Uani 1 1 d . . . . .
C6 C -0.04606(18) 0.7830(3) 0.18798(14) 0.0278(7) Uani 1 1 d . . . . .
H6 H -0.0373 0.8649 0.1903 0.033 Uiso 1 1 calc R U . . .
C7 C -0.04757(19) 0.7190(2) 0.23890(14) 0.0254(7) Uani 1 1 d . . . . .
H7 H -0.0409 0.7594 0.2750 0.031 Uiso 1 1 calc R U . . .
C8 C -0.0506(2) 0.9026(3) 0.08209(17) 0.0477(10) Uani 1 1 d . . . . .
H8A H -0.0509 0.9303 0.0426 0.072 Uiso 1 1 calc R U . . .
H8B H 0.0073 0.9261 0.1104 0.072 Uiso 1 1 calc R U . . .
H8C H -0.1032 0.9365 0.0937 0.072 Uiso 1 1 calc R U . . .
C9 C 0.22419(19) 0.5843(2) 0.38580(13) 0.0221(7) Uani 1 1 d . . . . .
C10 C 0.2211(2) 0.5317(3) 0.44537(13) 0.0341(8) Uani 1 1 d . . . . .
H10A H 0.1593 0.5000 0.4422 0.051 Uiso 1 1 calc R U . . .
H10B H 0.2350 0.5924 0.4757 0.051 Uiso 1 1 calc R U . . .
H10C H 0.2672 0.4694 0.4561 0.051 Uiso 1 1 calc R U . . .
C11 C 0.32084(19) 0.6347(2) 0.39122(14) 0.0282(7) Uani 1 1 d . . . . .
H11A H 0.3668 0.5719 0.4003 0.042 Uiso 1 1 calc R U . . .
H11B H 0.3354 0.6926 0.4229 0.042 Uiso 1 1 calc R U . . .
H11C H 0.3222 0.6716 0.3539 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1510(2) 0.6819(3) 0.37078(15) 0.0353(8) Uani 1 1 d . . . . .
H12A H 0.1640 0.7397 0.4026 0.053 Uiso 1 1 calc R U . . .
H12B H 0.0893 0.6487 0.3664 0.053 Uiso 1 1 calc R U . . .
H12C H 0.1533 0.7194 0.3338 0.053 Uiso 1 1 calc R U . . .
C13 C 0.21478(18) 0.4970(2) 0.25772(12) 0.0186(6) Uani 1 1 d . . . . .
C14 C 0.31855(19) 0.4958(3) 0.25811(14) 0.0297(8) Uani 1 1 d . . . . .
H14A H 0.3532 0.5493 0.2885 0.045 Uiso 1 1 calc R U . . .
H14B H 0.3247 0.5205 0.2195 0.045 Uiso 1 1 calc R U . . .
H14C H 0.3433 0.4169 0.2666 0.045 Uiso 1 1 calc R U . . .
C15 C 0.17377(19) 0.6160(2) 0.23489(13) 0.0251(6) Uani 1 1 d . . . . .
H15A H 0.1098 0.6208 0.2378 0.038 Uiso 1 1 calc R U . . .
H15B H 0.1746 0.6251 0.1936 0.038 Uiso 1 1 calc R U . . .
H15C H 0.2108 0.6778 0.2587 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1636(2) 0.4022(2) 0.21542(12) 0.0259(7) Uani 1 1 d . . . . .
H16A H 0.1851 0.3254 0.2314 0.039 Uiso 1 1 calc R U . . .
H16B H 0.1760 0.4119 0.1769 0.039 Uiso 1 1 calc R U . . .
H16C H 0.0968 0.4088 0.2110 0.039 Uiso 1 1 calc R U . . .
C17 C 0.28075(17) 0.3491(2) 0.36165(12) 0.0171(6) Uani 1 1 d . . . . .
H17A H 0.3109 0.3218 0.3314 0.021 Uiso 1 1 calc R U . . .
H17B H 0.3288 0.3805 0.3956 0.021 Uiso 1 1 calc R U . . .
C18 C 0.26402(18) 0.1524(2) 0.40993(11) 0.0157(6) Uani 1 1 d . . . . .
C20 C 0.35302(17) 0.1080(2) 0.42989(11) 0.0190(6) Uani 1 1 d . . . . .
H20 H 0.4050 0.1497 0.4247 0.023 Uiso 1 1 calc R U . . .
C21 C 0.36354(19) -0.0003(2) 0.45796(12) 0.0208(6) Uani 1 1 d . . . . .
H21 H 0.4238 -0.0328 0.4715 0.025 Uiso 1 1 calc R U . . .
C22 C 0.28864(19) -0.0615(2) 0.46660(12) 0.0211(6) Uani 1 1 d . . . . .
H22 H 0.2985 -0.1342 0.4864 0.025 Uiso 1 1 calc R U . . .
C23 C 0.19873(18) -0.0175(2) 0.44652(12) 0.0183(6) Uani 1 1 d . . . . .
H23 H 0.1472 -0.0594 0.4523 0.022 Uiso 1 1 calc R U . . .
C24 C 0.18674(17) 0.0890(2) 0.41786(11) 0.0151(6) Uani 1 1 d . . . . .
C25 C 0.01290(18) 0.1305(2) 0.39511(13) 0.0246(7) Uani 1 1 d . . . . .
H25A H 0.0081 0.1326 0.4363 0.030 Uiso 1 1 calc R U . . .
H25B H -0.0082 0.0534 0.3779 0.030 Uiso 1 1 calc R U . . .
C26 C -0.12730(19) 0.3039(3) 0.40086(13) 0.0231(7) Uani 1 1 d . . . . .
C27 C -0.0587(2) 0.3775(3) 0.44713(14) 0.0406(9) Uani 1 1 d . . . . .
H27A H -0.0377 0.4435 0.4277 0.061 Uiso 1 1 calc R U . . .
H27B H -0.0053 0.3296 0.4669 0.061 Uiso 1 1 calc R U . . .
H27C H -0.0894 0.4063 0.4763 0.061 Uiso 1 1 calc R U . . .
C28 C -0.1685(2) 0.2073(3) 0.43157(16) 0.0416(9) Uani 1 1 d . . . . .
H28A H -0.2015 0.2426 0.4581 0.062 Uiso 1 1 calc R U . . .
H28B H -0.1184 0.1577 0.4544 0.062 Uiso 1 1 calc R U . . .
H28C H -0.2117 0.1603 0.4018 0.062 Uiso 1 1 calc R U . . .
C29 C -0.2071(2) 0.3846(3) 0.36893(14) 0.0351(8) Uani 1 1 d . . . . .
H29A H -0.2357 0.4193 0.3978 0.053 Uiso 1 1 calc R U . . .
H29B H -0.2535 0.3394 0.3402 0.053 Uiso 1 1 calc R U . . .
H29C H -0.1827 0.4463 0.3485 0.053 Uiso 1 1 calc R U . . .
C30 C -0.12798(19) 0.1682(3) 0.28434(13) 0.0251(7) Uani 1 1 d . . . . .
C31 C -0.1869(2) 0.0694(3) 0.29913(16) 0.0440(10) Uani 1 1 d . . . . .
H31A H -0.2381 0.1024 0.3126 0.066 Uiso 1 1 calc R U . . .
H31B H -0.1484 0.0207 0.3304 0.066 Uiso 1 1 calc R U . . .
H31C H -0.2120 0.0220 0.2639 0.066 Uiso 1 1 calc R U . . .
C32 C -0.1924(2) 0.2495(3) 0.24035(14) 0.0418(9) Uani 1 1 d . . . . .
H32A H -0.2226 0.2060 0.2046 0.063 Uiso 1 1 calc R U . . .
H32B H -0.1562 0.3135 0.2303 0.063 Uiso 1 1 calc R U . . .
H32C H -0.2396 0.2809 0.2581 0.063 Uiso 1 1 calc R U . . .
C33 C -0.0570(2) 0.1168(3) 0.25454(16) 0.0517(10) Uani 1 1 d . . . . .
H33A H -0.0897 0.0751 0.2187 0.077 Uiso 1 1 calc R U . . .
H33B H -0.0161 0.0628 0.2817 0.077 Uiso 1 1 calc R U . . .
H33C H -0.0201 0.1798 0.2443 0.077 Uiso 1 1 calc R U . . .
B1 B 0.1312(2) 0.2600(3) 0.36853(14) 0.0172(7) Uani 1 1 d . . . . .
C34 C 0.4376(3) 0.2431(4) 0.58478(19) 0.0639(12) Uani 1 1 d . . . . .
H34A H 0.4566 0.2362 0.6278 0.096 Uiso 1 1 calc R U . . .
H34B H 0.4784 0.2982 0.5721 0.096 Uiso 1 1 calc R U . . .
H34C H 0.4418 0.1668 0.5671 0.096 Uiso 1 1 calc R U . . .
C35 C 0.3391(3) 0.2863(3) 0.56522(18) 0.0560(11) Uani 1 1 d . . . . .
H35A H 0.3344 0.3591 0.5867 0.067 Uiso 1 1 calc R U . . .
H35B H 0.3242 0.3053 0.5227 0.067 Uiso 1 1 calc R U . . .
C36 C 0.2683(2) 0.2020(3) 0.57491(14) 0.0416(9) Uani 1 1 d . . . . .
H36A H 0.2845 0.1793 0.6170 0.050 Uiso 1 1 calc R U . . .
H36B H 0.2697 0.1309 0.5514 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1705(3) 0.2523(4) 0.55782(18) 0.0562(11) Uani 1 1 d . . . . .
H37A H 0.1710 0.3284 0.5777 0.067 Uiso 1 1 calc R U . . .
H37B H 0.1516 0.2662 0.5147 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1005(3) 0.1751(4) 0.57376(18) 0.0718(14) Uani 1 1 d . . . . .
H38A H 0.1161 0.1657 0.6167 0.108 Uiso 1 1 calc R U . . .
H38B H 0.1007 0.0988 0.5552 0.108 Uiso 1 1 calc R U . . .
H38C H 0.0388 0.2101 0.5599 0.108 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3360(7) . ?
Pd1 P2 2.3402(7) . ?
Pd1 C1 2.249(3) . ?
Pd1 B1 2.025(3) . ?
P1 C9 1.887(3) . ?
P1 C13 1.882(3) . ?
P1 C17 1.887(3) . ?
P2 C25 1.887(3) . ?
P2 C26 1.886(3) . ?
P2 C30 1.881(3) . ?
O1 C5 1.401(3) . ?
O1 C8 1.409(4) . ?
N1 C17 1.445(3) . ?
N1 C18 1.406(3) . ?
N1 B1 1.432(4) . ?
N2 C24 1.401(3) . ?
N2 C25 1.444(3) . ?
N2 B1 1.437(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.486(4) . ?
C2 C3 1.411(4) . ?
C2 C7 1.405(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 C6 1.378(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.411(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.538(4) . ?
C9 C11 1.532(4) . ?
C9 C12 1.542(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.551(4) . ?
C13 C15 1.535(4) . ?
C13 C16 1.536(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.387(3) . ?
C18 C24 1.421(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.536(4) . ?
C26 C28 1.539(4) . ?
C26 C29 1.540(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.534(4) . ?
C30 C32 1.531(4) . ?
C30 C33 1.538(4) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.508(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.498(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.525(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.496(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 154.50(3) . . ?
C1 Pd1 P1 107.42(7) . . ?
C1 Pd1 P2 97.83(7) . . ?
B1 Pd1 P1 77.05(9) . . ?
B1 Pd1 P2 77.53(9) . . ?
B1 Pd1 C1 174.21(11) . . ?
C9 P1 Pd1 111.33(9) . . ?
C13 P1 Pd1 117.90(9) . . ?
C13 P1 C9 112.99(13) . . ?
C13 P1 C17 101.84(12) . . ?
C17 P1 Pd1 108.97(8) . . ?
C17 P1 C9 102.02(12) . . ?
C25 P2 Pd1 108.53(8) . . ?
C26 P2 Pd1 115.02(9) . . ?
C26 P2 C25 101.58(13) . . ?
C30 P2 Pd1 114.71(10) . . ?
C30 P2 C25 101.40(13) . . ?
C30 P2 C26 113.57(13) . . ?
C5 O1 C8 116.9(3) . . ?
C18 N1 C17 128.9(2) . . ?
C18 N1 B1 110.0(2) . . ?
B1 N1 C17 121.1(2) . . ?
C24 N2 C25 128.1(2) . . ?
C24 N2 B1 109.8(2) . . ?
B1 N2 C25 121.7(2) . . ?
Pd1 C1 H1A 106.5 . . ?
Pd1 C1 H1B 106.5 . . ?
H1A C1 H1B 106.5 . . ?
C2 C1 Pd1 123.44(18) . . ?
C2 C1 H1A 106.5 . . ?
C2 C1 H1B 106.5 . . ?
C3 C2 C1 120.8(3) . . ?
C7 C2 C1 124.1(3) . . ?
C7 C2 C3 115.1(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(3) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 O1 115.4(3) . . ?
C6 C5 O1 124.9(3) . . ?
C6 C5 C4 119.7(3) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 122.2(3) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 105.76(19) . . ?
C10 C9 C12 107.6(2) . . ?
C11 C9 P1 114.36(19) . . ?
C11 C9 C10 109.2(2) . . ?
C11 C9 C12 110.0(2) . . ?
C12 C9 P1 109.59(19) . . ?
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 . . ?
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 . . ?
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 . . ?
C14 C13 P1 115.51(19) . . ?
C15 C13 P1 110.30(19) . . ?
C15 C13 C14 108.5(2) . . ?
C15 C13 C16 108.7(2) . . ?
C16 C13 P1 104.74(18) . . ?
C16 C13 C14 108.9(2) . . ?
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 . . ?
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 . . ?
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 . . ?
P1 C17 H17A 110.9 . . ?
P1 C17 H17B 110.9 . . ?
N1 C17 P1 104.48(16) . . ?
N1 C17 H17A 110.9 . . ?
N1 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
N1 C18 C24 107.5(2) . . ?
C20 C18 N1 131.9(2) . . ?
C20 C18 C24 120.6(2) . . ?
C18 C20 H20 121.2 . . ?
C18 C20 C21 117.7(2) . . ?
C21 C20 H20 121.2 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 H23 120.9 . . ?
N2 C24 C18 107.9(2) . . ?
C23 C24 N2 131.2(2) . . ?
C23 C24 C18 120.8(2) . . ?
P2 C25 H25A 110.9 . . ?
P2 C25 H25B 110.9 . . ?
N2 C25 P2 104.27(18) . . ?
N2 C25 H25A 110.9 . . ?
N2 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 P2 104.40(19) . . ?
C27 C26 C28 109.9(3) . . ?
C27 C26 C29 107.4(3) . . ?
C28 C26 P2 115.1(2) . . ?
C28 C26 C29 107.9(2) . . ?
C29 C26 P2 111.9(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P2 114.8(2) . . ?
C31 C30 C33 109.2(3) . . ?
C32 C30 P2 111.2(2) . . ?
C32 C30 C31 108.0(2) . . ?
C32 C30 C33 108.2(3) . . ?
C33 C30 P2 105.32(19) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 B1 Pd1 128.1(2) . . ?
N1 B1 N2 104.9(2) . . ?
N2 B1 Pd1 127.1(2) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.5(3) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 C37 112.5(3) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.3(3) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C9 C10 57.6(2) . . . . ?
Pd1 P1 C9 C11 177.82(18) . . . . ?
Pd1 P1 C9 C12 -58.1(2) . . . . ?
Pd1 P1 C13 C14 -155.41(18) . . . . ?
Pd1 P1 C13 C15 81.17(19) . . . . ?
Pd1 P1 C13 C16 -35.6(2) . . . . ?
Pd1 P1 C17 N1 -5.64(19) . . . . ?
Pd1 P2 C25 N2 -9.4(2) . . . . ?
Pd1 P2 C26 C27 -39.9(2) . . . . ?
Pd1 P2 C26 C28 -160.39(19) . . . . ?
Pd1 P2 C26 C29 75.9(2) . . . . ?
Pd1 P2 C30 C31 173.75(19) . . . . ?
Pd1 P2 C30 C32 -63.4(2) . . . . ?
Pd1 P2 C30 C33 53.6(2) . . . . ?
Pd1 C1 C2 C3 64.5(3) . . . . ?
Pd1 C1 C2 C7 -117.6(3) . . . . ?
O1 C5 C6 C7 179.5(3) . . . . ?
N1 C18 C20 C21 -179.2(3) . . . . ?
N1 C18 C24 N2 0.1(3) . . . . ?
N1 C18 C24 C23 -179.7(2) . . . . ?
C1 C2 C3 C4 179.1(2) . . . . ?
C1 C2 C7 C6 -179.9(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C2 C7 C6 -1.9(4) . . . . ?
C3 C4 C5 O1 179.5(2) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C5 C6 C7 C2 1.2(4) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C8 O1 C5 C4 175.7(3) . . . . ?
C8 O1 C5 C6 -3.2(4) . . . . ?
C9 P1 C13 C14 72.4(2) . . . . ?
C9 P1 C13 C15 -51.0(2) . . . . ?
C9 P1 C13 C16 -167.83(17) . . . . ?
C9 P1 C17 N1 112.17(18) . . . . ?
C13 P1 C9 C10 -167.04(18) . . . . ?
C13 P1 C9 C11 -46.8(2) . . . . ?
C13 P1 C9 C12 77.2(2) . . . . ?
C13 P1 C17 N1 -130.92(18) . . . . ?
C17 P1 C9 C10 -58.5(2) . . . . ?
C17 P1 C9 C11 61.7(2) . . . . ?
C17 P1 C9 C12 -174.2(2) . . . . ?
C17 P1 C13 C14 -36.3(2) . . . . ?
C17 P1 C13 C15 -159.70(19) . . . . ?
C17 P1 C13 C16 83.50(19) . . . . ?
C17 N1 C18 C20 -0.9(5) . . . . ?
C17 N1 C18 C24 180.0(2) . . . . ?
C17 N1 B1 Pd1 -1.2(4) . . . . ?
C17 N1 B1 N2 179.9(2) . . . . ?
C18 N1 C17 P1 -175.3(2) . . . . ?
C18 N1 B1 Pd1 178.7(2) . . . . ?
C18 N1 B1 N2 -0.2(3) . . . . ?
C18 C20 C21 C22 -0.9(4) . . . . ?
C20 C18 C24 N2 -179.1(2) . . . . ?
C20 C18 C24 C23 1.1(4) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 N2 179.3(3) . . . . ?
C22 C23 C24 C18 -0.9(4) . . . . ?
C24 N2 C25 P2 -178.4(2) . . . . ?
C24 N2 B1 Pd1 -178.7(2) . . . . ?
C24 N2 B1 N1 0.3(3) . . . . ?
C24 C18 C20 C21 -0.2(4) . . . . ?
C25 P2 C26 C27 77.1(2) . . . . ?
C25 P2 C26 C28 -43.4(2) . . . . ?
C25 P2 C26 C29 -167.1(2) . . . . ?
C25 P2 C30 C31 57.0(2) . . . . ?
C25 P2 C30 C32 179.9(2) . . . . ?
C25 P2 C30 C33 -63.1(2) . . . . ?
C25 N2 C24 C18 -173.3(3) . . . . ?
C25 N2 C24 C23 6.5(5) . . . . ?
C25 N2 B1 Pd1 -5.1(4) . . . . ?
C25 N2 B1 N1 173.8(2) . . . . ?
C26 P2 C25 N2 -131.02(19) . . . . ?
C26 P2 C30 C31 -51.1(3) . . . . ?
C26 P2 C30 C32 71.8(2) . . . . ?
C26 P2 C30 C33 -171.2(2) . . . . ?
C30 P2 C25 N2 111.73(19) . . . . ?
C30 P2 C26 C27 -174.9(2) . . . . ?
C30 P2 C26 C28 64.6(3) . . . . ?
C30 P2 C26 C29 -59.1(2) . . . . ?
B1 N1 C17 P1 4.6(3) . . . . ?
B1 N1 C18 C20 179.2(3) . . . . ?
B1 N1 C18 C24 0.1(3) . . . . ?
B1 N2 C24 C18 -0.2(3) . . . . ?
B1 N2 C24 C23 179.5(3) . . . . ?
B1 N2 C25 P2 9.4(3) . . . . ?
C34 C35 C36 C37 176.6(3) . . . . ?
C35 C36 C37 C38 -173.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.188
_oxdiff_exptl_absorpt_empirical_full_min 0.893
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mini2-22004
_database_code_depnum_ccdc_archive 'CCDC 2243703'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H49 B N2 O2 P2 Pd'
_chemical_formula_sum            'C27 H49 B N2 O2 P2 Pd'
_chemical_formula_weight         612.83
_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 0.0033 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'
B B 0.0013 0.0007 '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'

_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                   11.8927(7)
_cell_length_b                   19.9252(9)
_cell_length_c                   13.4943(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.762(7)
_cell_angle_gamma                90
_cell_volume                     2948.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18120
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      27.6010
_cell_measurement_theta_min      1.9180
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41375
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  70.00   0.50   40.00    --   20.00  54.00  60.00   62
  2  ω    -74.00 -25.00   0.50   40.00    --   20.00  54.00-180.00   98
  3  ω     81.00 107.00   0.50   40.00    --   20.00  54.00-180.00   52
  4  ω    -63.00   4.00   0.50   40.00    --   20.00  54.00-120.00  134
  5  ω     38.00  63.00   0.50   40.00    --   20.00  54.00-120.00   50
  6  ω    -68.00 110.00   0.50   40.00    --   20.00  54.00   0.00  356
  7  ω    -74.00 108.00   0.50   40.00    --   20.00  54.00 120.00  364
  8  ω    -66.00 -36.00   0.50   40.00    --   20.00  54.00-150.00   60
  9  ω     23.00  60.00   0.50   40.00    --   20.00  54.00-150.00   74
 10  ω    -72.00 -44.00   0.50   40.00    --   20.00  54.00 -30.00   56
 11  ω    -25.00   2.00   0.50   40.00    --   20.00  54.00 -30.00   54
 12  ω     26.00  58.00   0.50   40.00    --   20.00  54.00 -30.00   64
 13  ω    -65.00 -11.00   0.50   40.00    --   20.00  54.00 -90.00  108
 14  ω     -2.00  24.00   0.50   40.00    --   20.00  54.00 -90.00   52
 15  ω     43.00  68.00   0.50   40.00    --   20.00  54.00 -90.00   50
 16  ω     74.00  99.00   0.50   40.00    --   20.00  54.00 -90.00   50
 17  ω    -10.00  61.00   0.50   40.00    --   20.00  54.00  30.00  142
 18  ω     33.00  58.00   0.50   40.00    --   20.00  54.00  90.00   50
 19  ω    -70.00 -44.00   0.50   40.00    --   20.00  54.00  60.00   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0276125000
_diffrn_orient_matrix_UB_12      0.0144742000
_diffrn_orient_matrix_UB_13      -0.0330590000
_diffrn_orient_matrix_UB_21      0.0560923000
_diffrn_orient_matrix_UB_22      0.0026300000
_diffrn_orient_matrix_UB_23      0.0451277000
_diffrn_orient_matrix_UB_31      0.0166836000
_diffrn_orient_matrix_UB_32      -0.0324513000
_diffrn_orient_matrix_UB_33      -0.0109584000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5659
_reflns_number_total             6766
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.021
_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)+(0.0272P)²+1.2630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0627
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups.
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B)
1.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8)
1.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
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 0.33144(2) 0.24590(2) 0.63965(2) 0.01045(5) Uani 1 1 d . . . . .
P1 P 0.27999(5) 0.34531(2) 0.70518(4) 0.01141(11) Uani 1 1 d . . . . .
P2 P 0.43258(5) 0.17844(2) 0.55786(4) 0.01104(11) Uani 1 1 d . . . . .
O1 O 0.19593(13) 0.17605(7) 0.65125(11) 0.0183(3) Uani 1 1 d . . . . .
O2 O 0.30296(15) 0.14157(8) 0.81906(13) 0.0317(4) Uani 1 1 d . . . . .
N1 N 0.45525(15) 0.38096(8) 0.64227(13) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.52543(15) 0.29931(8) 0.56316(13) 0.0134(3) Uani 1 1 d . . . . .
C1 C 0.2111(2) 0.14197(10) 0.73438(17) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.1004(2) 0.09884(11) 0.72563(19) 0.0260(5) Uani 1 1 d . . . . .
H2A H 0.0750 0.0716 0.6592 0.031 Uiso 1 1 calc R U . . .
H2B H 0.1243 0.0676 0.7875 0.031 Uiso 1 1 calc R U . . .
C3 C -0.0074(2) 0.14116(12) 0.7237(2) 0.0304(6) Uani 1 1 d . . . . .
H3A H -0.0312 0.1723 0.6629 0.046 Uiso 1 1 calc R U . . .
H3B H 0.0160 0.1666 0.7908 0.046 Uiso 1 1 calc R U . . .
H3C H -0.0763 0.1117 0.7161 0.046 Uiso 1 1 calc R U . . .
C4 C 0.58799(18) 0.35861(9) 0.56224(15) 0.0131(4) Uani 1 1 d . . . . .
C5 C 0.67698(18) 0.37267(10) 0.52254(16) 0.0155(4) Uani 1 1 d . . . . .
H5 H 0.7055 0.3390 0.4881 0.019 Uiso 1 1 calc R U . . .
C6 C 0.72320(19) 0.43775(10) 0.53472(16) 0.0178(4) Uani 1 1 d . . . . .
H6 H 0.7842 0.4487 0.5082 0.021 Uiso 1 1 calc R U . . .
C7 C 0.68157(19) 0.48690(10) 0.58505(16) 0.0178(4) Uani 1 1 d . . . . .
H7 H 0.7152 0.5308 0.5927 0.021 Uiso 1 1 calc R U . . .
C8 C 0.59173(19) 0.47353(9) 0.62460(16) 0.0155(4) Uani 1 1 d . . . . .
H8 H 0.5635 0.5074 0.6589 0.019 Uiso 1 1 calc R U . . .
C9 C 0.54511(18) 0.40914(9) 0.61214(15) 0.0128(4) Uani 1 1 d . . . . .
C10 C 0.38104(18) 0.41346(9) 0.69108(16) 0.0135(4) Uani 1 1 d . . . . .
H10A H 0.3322 0.4501 0.6447 0.016 Uiso 1 1 calc R U . . .
H10B H 0.4323 0.4323 0.7622 0.016 Uiso 1 1 calc R U . . .
C11 C 0.53332(18) 0.23506(9) 0.51719(16) 0.0132(4) Uani 1 1 d . . . . .
H11A H 0.6184 0.2184 0.5460 0.016 Uiso 1 1 calc R U . . .
H11B H 0.5040 0.2381 0.4380 0.016 Uiso 1 1 calc R U . . .
C12 C 0.12170(18) 0.37457(10) 0.62069(16) 0.0159(4) Uani 1 1 d . . . . .
C13 C 0.1178(2) 0.37896(11) 0.50535(17) 0.0254(5) Uani 1 1 d . . . . .
H13A H 0.1755 0.4132 0.5024 0.038 Uiso 1 1 calc R U . . .
H13B H 0.0353 0.3910 0.4558 0.038 Uiso 1 1 calc R U . . .
H13C H 0.1402 0.3354 0.4846 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0877(2) 0.44262(10) 0.65291(19) 0.0264(5) Uani 1 1 d . . . . .
H14A H 0.0773 0.4383 0.7212 0.040 Uiso 1 1 calc R U . . .
H14B H 0.0113 0.4583 0.5971 0.040 Uiso 1 1 calc R U . . .
H14C H 0.1527 0.4750 0.6611 0.040 Uiso 1 1 calc R U . . .
C15 C 0.02980(19) 0.32119(10) 0.62172(18) 0.0220(5) Uani 1 1 d . . . . .
H15A H 0.0589 0.2768 0.6112 0.033 Uiso 1 1 calc R U . . .
H15B H -0.0493 0.3302 0.5637 0.033 Uiso 1 1 calc R U . . .
H15C H 0.0210 0.3223 0.6909 0.033 Uiso 1 1 calc R U . . .
C16 C 0.31753(19) 0.34624(9) 0.85363(15) 0.0153(4) Uani 1 1 d . . . . .
C17 C 0.3149(2) 0.41562(11) 0.90148(18) 0.0301(6) Uani 1 1 d . . . . .
H17A H 0.3698 0.4459 0.8844 0.045 Uiso 1 1 calc R U . . .
H17B H 0.3416 0.4118 0.9797 0.045 Uiso 1 1 calc R U . . .
H17C H 0.2317 0.4335 0.8710 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2336(2) 0.29923(12) 0.88178(18) 0.0269(5) Uani 1 1 d . . . . .
H18A H 0.1511 0.3181 0.8554 0.040 Uiso 1 1 calc R U . . .
H18B H 0.2639 0.2938 0.9600 0.040 Uiso 1 1 calc R U . . .
H18C H 0.2317 0.2554 0.8482 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4475(2) 0.31769(12) 0.90282(17) 0.0258(5) Uani 1 1 d . . . . .
H19A H 0.4470 0.2709 0.8801 0.039 Uiso 1 1 calc R U . . .
H19B H 0.4772 0.3197 0.9814 0.039 Uiso 1 1 calc R U . . .
H19C H 0.5013 0.3442 0.8784 0.039 Uiso 1 1 calc R U . . .
C20 C 0.32840(18) 0.13993(9) 0.42764(16) 0.0154(4) Uani 1 1 d . . . . .
C21 C 0.2491(2) 0.08590(10) 0.44945(17) 0.0207(5) Uani 1 1 d . . . . .
H21A H 0.2988 0.0460 0.4797 0.031 Uiso 1 1 calc R U . . .
H21B H 0.1819 0.0740 0.3820 0.031 Uiso 1 1 calc R U . . .
H21C H 0.2160 0.1032 0.5006 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3906(2) 0.11161(10) 0.35592(17) 0.0201(5) Uani 1 1 d . . . . .
H22A H 0.4411 0.1465 0.3426 0.030 Uiso 1 1 calc R U . . .
H22B H 0.3284 0.0968 0.2874 0.030 Uiso 1 1 calc R U . . .
H22C H 0.4421 0.0734 0.3920 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2457(2) 0.19815(10) 0.36741(17) 0.0227(5) Uani 1 1 d . . . . .
H23A H 0.2025 0.2159 0.4106 0.034 Uiso 1 1 calc R U . . .
H23B H 0.1864 0.1820 0.2984 0.034 Uiso 1 1 calc R U . . .
H23C H 0.2955 0.2338 0.3548 0.034 Uiso 1 1 calc R U . . .
C24 C 0.54437(18) 0.11755(9) 0.65007(16) 0.0139(4) Uani 1 1 d . . . . .
C25 C 0.6315(2) 0.16092(10) 0.74241(16) 0.0229(5) Uani 1 1 d . . . . .
H25A H 0.6749 0.1924 0.7140 0.034 Uiso 1 1 calc R U . . .
H25B H 0.6905 0.1319 0.7963 0.034 Uiso 1 1 calc R U . . .
H25C H 0.5845 0.1861 0.7757 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4798(2) 0.06876(10) 0.69782(18) 0.0235(5) Uani 1 1 d . . . . .
H26A H 0.4313 0.0941 0.7295 0.035 Uiso 1 1 calc R U . . .
H26B H 0.5405 0.0416 0.7535 0.035 Uiso 1 1 calc R U . . .
H26C H 0.4260 0.0393 0.6410 0.035 Uiso 1 1 calc R U . . .
C27 C 0.61948(19) 0.07883(10) 0.59952(17) 0.0200(5) Uani 1 1 d . . . . .
H27A H 0.5662 0.0481 0.5448 0.030 Uiso 1 1 calc R U . . .
H27B H 0.6831 0.0531 0.6552 0.030 Uiso 1 1 calc R U . . .
H27C H 0.6574 0.1105 0.5661 0.030 Uiso 1 1 calc R U . . .
B1 B 0.4412(2) 0.31145(11) 0.61345(18) 0.0132(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3449(5) . ?
Pd1 P2 2.3450(5) . ?
Pd1 O1 2.1803(14) . ?
Pd1 B1 1.973(2) . ?
P1 C10 1.8712(19) . ?
P1 C12 1.877(2) . ?
P1 C16 1.876(2) . ?
P2 C11 1.8756(19) . ?
P2 C20 1.878(2) . ?
P2 C24 1.8729(19) . ?
O1 C1 1.263(2) . ?
O2 C1 1.238(3) . ?
N1 C9 1.400(2) . ?
N1 C10 1.443(2) . ?
N1 B1 1.431(3) . ?
N2 C4 1.399(2) . ?
N2 C11 1.441(2) . ?
N2 B1 1.431(3) . ?
C1 C2 1.538(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.387(3) . ?
C4 C9 1.412(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.542(3) . ?
C12 C14 1.525(3) . ?
C12 C15 1.529(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.531(3) . ?
C16 C18 1.520(3) . ?
C16 C19 1.536(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.533(3) . ?
C20 C22 1.535(3) . ?
C20 C23 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.541(3) . ?
C24 C26 1.528(3) . ?
C24 C27 1.526(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 156.617(19) . . ?
O1 Pd1 P1 101.78(4) . . ?
O1 Pd1 P2 101.30(4) . . ?
B1 Pd1 P1 78.20(7) . . ?
B1 Pd1 P2 78.45(7) . . ?
B1 Pd1 O1 173.80(7) . . ?
C10 P1 Pd1 107.64(6) . . ?
C10 P1 C12 104.21(9) . . ?
C10 P1 C16 101.80(9) . . ?
C12 P1 Pd1 112.34(6) . . ?
C16 P1 Pd1 114.96(6) . . ?
C16 P1 C12 114.45(9) . . ?
C11 P2 Pd1 107.16(6) . . ?
C11 P2 C20 103.70(9) . . ?
C20 P2 Pd1 113.69(7) . . ?
C24 P2 Pd1 114.84(7) . . ?
C24 P2 C11 102.38(9) . . ?
C24 P2 C20 113.50(9) . . ?
C1 O1 Pd1 123.46(14) . . ?
C9 N1 C10 128.54(15) . . ?
C9 N1 B1 109.37(16) . . ?
B1 N1 C10 122.05(16) . . ?
C4 N2 C11 128.53(16) . . ?
C4 N2 B1 109.50(16) . . ?
B1 N2 C11 121.88(16) . . ?
O1 C1 C2 114.10(19) . . ?
O2 C1 O1 126.5(2) . . ?
O2 C1 C2 119.39(19) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 112.41(17) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C9 107.85(17) . . ?
C5 C4 N2 131.44(18) . . ?
C5 C4 C9 120.71(17) . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.87(18) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.03(19) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.63(18) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.54(19) . . ?
C9 C8 H8 121.2 . . ?
N1 C9 C4 108.04(16) . . ?
C8 C9 N1 130.75(18) . . ?
C8 C9 C4 121.21(18) . . ?
P1 C10 H10A 110.8 . . ?
P1 C10 H10B 110.8 . . ?
N1 C10 P1 104.54(12) . . ?
N1 C10 H10A 110.8 . . ?
N1 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
P2 C11 H11A 110.8 . . ?
P2 C11 H11B 110.8 . . ?
N2 C11 P2 104.66(13) . . ?
N2 C11 H11A 110.8 . . ?
N2 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C13 C12 P1 105.19(14) . . ?
C14 C12 P1 114.65(15) . . ?
C14 C12 C13 109.25(17) . . ?
C14 C12 C15 110.28(18) . . ?
C15 C12 P1 109.32(14) . . ?
C15 C12 C13 107.84(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 115.09(14) . . ?
C17 C16 C19 109.46(18) . . ?
C18 C16 P1 110.65(14) . . ?
C18 C16 C17 109.18(18) . . ?
C18 C16 C19 108.18(18) . . ?
C19 C16 P1 103.98(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P2 109.85(14) . . ?
C21 C20 C22 110.20(16) . . ?
C21 C20 C23 108.49(17) . . ?
C22 C20 P2 115.83(14) . . ?
C23 C20 P2 104.02(13) . . ?
C23 C20 C22 108.07(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P2 104.85(12) . . ?
C26 C24 P2 110.42(14) . . ?
C26 C24 C25 107.84(17) . . ?
C27 C24 P2 114.72(14) . . ?
C27 C24 C25 108.56(17) . . ?
C27 C24 C26 110.10(16) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 B1 Pd1 127.46(16) . . ?
N1 B1 N2 105.22(17) . . ?
N2 B1 Pd1 127.31(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C10 N1 1.00(14) . . . . ?
Pd1 P1 C12 C13 -54.20(14) . . . . ?
Pd1 P1 C12 C14 -174.23(14) . . . . ?
Pd1 P1 C12 C15 61.37(15) . . . . ?
Pd1 P1 C16 C17 165.13(15) . . . . ?
Pd1 P1 C16 C18 -70.53(16) . . . . ?
Pd1 P1 C16 C19 45.41(15) . . . . ?
Pd1 P2 C11 N2 7.30(14) . . . . ?
Pd1 P2 C20 C21 -70.34(14) . . . . ?
Pd1 P2 C20 C22 164.04(12) . . . . ?
Pd1 P2 C20 C23 45.61(15) . . . . ?
Pd1 P2 C24 C25 -55.01(15) . . . . ?
Pd1 P2 C24 C26 60.90(15) . . . . ?
Pd1 P2 C24 C27 -174.00(12) . . . . ?
Pd1 O1 C1 O2 -1.5(3) . . . . ?
Pd1 O1 C1 C2 177.06(12) . . . . ?
O1 C1 C2 C3 -69.3(2) . . . . ?
O2 C1 C2 C3 109.4(2) . . . . ?
N2 C4 C5 C6 -179.5(2) . . . . ?
N2 C4 C9 N1 -0.8(2) . . . . ?
N2 C4 C9 C8 179.03(18) . . . . ?
C4 N2 C11 P2 176.20(16) . . . . ?
C4 N2 B1 Pd1 -178.66(15) . . . . ?
C4 N2 B1 N1 0.3(2) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C4 C9 N1 179.06(18) . . . . ?
C5 C4 C9 C8 -1.1(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 N1 -179.55(19) . . . . ?
C7 C8 C9 C4 0.7(3) . . . . ?
C9 N1 C10 P1 178.77(16) . . . . ?
C9 N1 B1 Pd1 178.18(15) . . . . ?
C9 N1 B1 N2 -0.8(2) . . . . ?
C9 C4 C5 C6 0.7(3) . . . . ?
C10 P1 C12 C13 62.04(15) . . . . ?
C10 P1 C12 C14 -57.99(17) . . . . ?
C10 P1 C12 C15 177.61(14) . . . . ?
C10 P1 C16 C17 49.10(18) . . . . ?
C10 P1 C16 C18 173.44(15) . . . . ?
C10 P1 C16 C19 -70.61(15) . . . . ?
C10 N1 C9 C4 -176.77(18) . . . . ?
C10 N1 C9 C8 3.5(3) . . . . ?
C10 N1 B1 Pd1 -3.9(3) . . . . ?
C10 N1 B1 N2 177.12(17) . . . . ?
C11 P2 C20 C21 173.65(14) . . . . ?
C11 P2 C20 C22 48.03(16) . . . . ?
C11 P2 C20 C23 -70.40(15) . . . . ?
C11 P2 C24 C25 60.74(15) . . . . ?
C11 P2 C24 C26 176.65(14) . . . . ?
C11 P2 C24 C27 -58.25(16) . . . . ?
C11 N2 C4 C5 -3.0(3) . . . . ?
C11 N2 C4 C9 176.77(18) . . . . ?
C11 N2 B1 Pd1 4.5(3) . . . . ?
C11 N2 B1 N1 -176.45(16) . . . . ?
C12 P1 C10 N1 -118.48(13) . . . . ?
C12 P1 C16 C17 -62.64(19) . . . . ?
C12 P1 C16 C18 61.70(17) . . . . ?
C12 P1 C16 C19 177.65(13) . . . . ?
C16 P1 C10 N1 122.24(13) . . . . ?
C16 P1 C12 C13 172.33(13) . . . . ?
C16 P1 C12 C14 52.30(18) . . . . ?
C16 P1 C12 C15 -72.10(16) . . . . ?
C20 P2 C11 N2 127.83(13) . . . . ?
C20 P2 C24 C25 171.83(14) . . . . ?
C20 P2 C24 C26 -72.26(16) . . . . ?
C20 P2 C24 C27 52.85(17) . . . . ?
C24 P2 C11 N2 -113.90(13) . . . . ?
C24 P2 C20 C21 63.37(16) . . . . ?
C24 P2 C20 C22 -62.25(17) . . . . ?
C24 P2 C20 C23 179.32(13) . . . . ?
B1 N1 C9 C4 1.0(2) . . . . ?
B1 N1 C9 C8 -178.8(2) . . . . ?
B1 N1 C10 P1 1.3(2) . . . . ?
B1 N2 C4 C5 -179.5(2) . . . . ?
B1 N2 C4 C9 0.3(2) . . . . ?
B1 N2 C11 P2 -7.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.844
####################################################################### 
# 
# 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_007a-22028
_database_code_depnum_ccdc_archive 'CCDC 2243700'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H49 B N2 P2 Pd'
_chemical_formula_sum            'C30 H49 B N2 P2 Pd'
_chemical_formula_weight         616.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H49 B N2 P2 Pd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   36.5512(13)
_cell_length_b                   8.0925(2)
_cell_length_c                   21.4368(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.208(3)
_cell_angle_gamma                90
_cell_volume                     6173.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36116
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      68.5360
_cell_measurement_theta_min      2.3920
_shelx_estimated_absorpt_T_max   0.381
_shelx_estimated_absorpt_T_min   0.381
_exptl_absorpt_coefficient_mu    5.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            103894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.483
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds): 
  
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames 
#-------------------------------------------------------------------------- 
  1  ω    -48.00 132.00   2.00    2.00    --   42.00   0.00   0.00   90 
  2  ω    -48.00 132.00   2.00    2.00    --   42.00   0.00 180.00   90 
  3  ω    -48.00 132.00   2.00    2.00    --   42.00  54.00 220.00   90 
  4  ω    -48.00 132.00   2.00    2.00    --   42.00  54.00  55.00   90 
  5  ω    -48.00 132.00   2.00    2.00    --   42.00  54.00 320.00   90 
  6  ω    -48.00 132.00   2.00    2.00    --   42.00  54.00 110.00   90 
  7  ω    -48.00 132.00   2.00    2.00    --   42.00  54.00   0.00   90 
  8  ω    -48.00 132.00   2.00    2.00    --   42.00  54.00 275.00   90 
  9  ω    -48.00 132.00   2.00    2.00    --   42.00  54.00 200.00   90 
 10  ω    -48.00 132.00   2.00    2.00    --   42.00  54.00 180.00   90 
 11  ω    -48.00 132.00   2.00    2.00    --   42.00  54.00 165.00   90 
 12  ω      0.00 180.00   2.00    6.00    --   90.00   0.00   0.00   90 
 13  ω      0.00 180.00   2.00    6.00    --   90.00   0.00 180.00   90 
 14  ω      0.00 180.00   2.00    6.00    --   90.00  54.00  50.00   90 
 15  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 125.00   90 
 16  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 225.00   90 
 17  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 300.00   90 
 18  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 250.00   90 
 19  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 150.00   90 
 20  ω      0.00 180.00   2.00    6.00    --   90.00  54.00  75.00   90 
 21  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 350.00   90 
 22  ω      0.00 180.00   2.00    6.00    --   90.00  54.00  25.00   90 
 23  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 175.00   90 
 24  ω      0.00 180.00   2.00    6.00    --   90.00  54.00   0.00   90 
 25  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 325.00   90 
 26  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 275.00   90 
 27  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 100.00   90 
 28  ω      0.00 180.00   2.00    6.00    --   90.00  54.00 200.00   90 
;
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0130942000
_diffrn_orient_matrix_UB_12      0.1069069000
_diffrn_orient_matrix_UB_13      0.0504423000
_diffrn_orient_matrix_UB_21      -0.0262930000
_diffrn_orient_matrix_UB_22      0.0974597000
_diffrn_orient_matrix_UB_23      -0.0540161000
_diffrn_orient_matrix_UB_31      -0.0316163000
_diffrn_orient_matrix_UB_32      -0.1238160000
_diffrn_orient_matrix_UB_33      0.0010798000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5152
_reflns_number_total             5461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5461
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.095
_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)+(0.0311P)²+24.9596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 

Disorder of a tert-butyl group was modeled as a two part system with restraints 
of chemically equivalent bond distances and equivalent anisotropic atomic 
displacement parameters (U). The two parts were allowed to refine such that 
the total occupancy of the parts does not exceed 1.

Due to instrumentation limits, five bad reflections were omitted. A high 
resolution cut-off command was used to ignore reflections above 0.84 Angstroms.
One low angle reflection was omitted from the least square refinement. This 
reflection was obscured by the beam stop.  
;
_olex2_refinement_description    
;
1. Restrained distances
 C28A-C27A \\sim C28B-C27B \\sim C29A-C27A \\sim C27B-C29B \\sim C30A-C27A
\\sim C30B-C27B
 with sigma of 0.02
 P2-C27A \\sim P2-C27B
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C30A) = Uanis(C30B)
Uanis(C29A) = Uanis(C29B)
Uanis(C27A) = Uanis(C27B)
Uanis(C28A) = Uanis(C28B)
3. Others
 Sof(C27B)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28G)=Sof(H28H)=Sof(H28I)=1-FVAR(1)
 Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C22(H22A,H22B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C17(H17), C18(H18), C19(H19), C20(H20)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C28A(H28A,H28B,
 H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C28B(H28D,H28E,H28F),
 C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28G,H28H,H28I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
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 0.63047(2) 0.53865(3) 0.72569(2) 0.02510(9) Uani 1 1 d . . . . .
P1 P 0.57529(3) 0.43784(10) 0.66052(4) 0.0304(2) Uani 1 1 d . . . . .
P2 P 0.66767(2) 0.61690(9) 0.82440(4) 0.02427(17) Uani 1 1 d D . . . .
N1 N 0.57295(8) 0.3192(3) 0.77386(13) 0.0331(6) Uani 1 1 d . . . . .
N2 N 0.61828(7) 0.4145(3) 0.85644(12) 0.0280(6) Uani 1 1 d . . . . .
C1 C 0.66113(9) 0.6217(4) 0.65640(14) 0.0297(7) Uani 1 1 d . . . . .
C2 C 0.68508(10) 0.5131(4) 0.63297(16) 0.0369(8) Uani 1 1 d . . . . .
H2 H 0.6893 0.4061 0.6514 0.044 Uiso 1 1 calc R U . . .
C3 C 0.70287(11) 0.5548(5) 0.58417(17) 0.0417(9) Uani 1 1 d . . . . .
H3 H 0.7186 0.4768 0.5700 0.050 Uiso 1 1 calc R U . . .
C4 C 0.69763(10) 0.7096(5) 0.55629(16) 0.0412(9) Uani 1 1 d . . . . .
H4 H 0.7093 0.7384 0.5225 0.049 Uiso 1 1 calc R U . . .
C5 C 0.67497(10) 0.8220(5) 0.57849(15) 0.0345(8) Uani 1 1 d . . . . .
H5 H 0.6713 0.9295 0.5604 0.041 Uiso 1 1 calc R U . . .
C6 C 0.65745(9) 0.7771(4) 0.62764(15) 0.0296(7) Uani 1 1 d . . . . .
H6 H 0.6422 0.8569 0.6422 0.035 Uiso 1 1 calc R U . . .
C7 C 0.53891(9) 0.6057(4) 0.64022(15) 0.0301(7) Uani 1 1 d . . . . .
C8 C 0.53519(14) 0.6796(8) 0.7034(2) 0.0808(19) Uani 1 1 d . . . . .
H8A H 0.5593 0.7272 0.7255 0.121 Uiso 1 1 calc R U . . .
H8B H 0.5279 0.5931 0.7301 0.121 Uiso 1 1 calc R U . . .
H8C H 0.5160 0.7663 0.6954 0.121 Uiso 1 1 calc R U . . .
C9 C 0.55331(14) 0.7393(6) 0.6031(3) 0.0832(19) Uani 1 1 d . . . . .
H9A H 0.5788 0.7709 0.6256 0.125 Uiso 1 1 calc R U . . .
H9B H 0.5367 0.8358 0.5991 0.125 Uiso 1 1 calc R U . . .
H9C H 0.5538 0.6981 0.5603 0.125 Uiso 1 1 calc R U . . .
C10 C 0.49998(12) 0.5517(5) 0.6039(2) 0.0622(14) Uani 1 1 d . . . . .
H10A H 0.4828 0.6463 0.5988 0.093 Uiso 1 1 calc R U . . .
H10B H 0.4907 0.4643 0.6280 0.093 Uiso 1 1 calc R U . . .
H10C H 0.5013 0.5099 0.5616 0.093 Uiso 1 1 calc R U . . .
C11 C 0.57805(11) 0.3092(4) 0.58943(17) 0.0416(9) Uani 1 1 d . . . . .
C12 C 0.60980(14) 0.1851(6) 0.6156(3) 0.0794(18) Uani 1 1 d . . . . .
H12A H 0.6331 0.2452 0.6337 0.119 Uiso 1 1 calc R U . . .
H12B H 0.6136 0.1137 0.5807 0.119 Uiso 1 1 calc R U . . .
H12C H 0.6029 0.1173 0.6490 0.119 Uiso 1 1 calc R U . . .
C13 C 0.58951(12) 0.4145(6) 0.53767(18) 0.0521(11) Uani 1 1 d . . . . .
H13A H 0.5687 0.4877 0.5181 0.078 Uiso 1 1 calc R U . . .
H13B H 0.5956 0.3421 0.5048 0.078 Uiso 1 1 calc R U . . .
H13C H 0.6116 0.4809 0.5570 0.078 Uiso 1 1 calc R U . . .
C14 C 0.54191(12) 0.2139(5) 0.56006(19) 0.0505(11) Uani 1 1 d . . . . .
H14A H 0.5341 0.1498 0.5936 0.076 Uiso 1 1 calc R U . . .
H14B H 0.5466 0.1388 0.5268 0.076 Uiso 1 1 calc R U . . .
H14C H 0.5220 0.2921 0.5410 0.076 Uiso 1 1 calc R U . . .
C15 C 0.55317(12) 0.2900(5) 0.70849(17) 0.0477(11) Uani 1 1 d . . . . .
H15A H 0.5260 0.3129 0.7027 0.057 Uiso 1 1 calc R U . . .
H15B H 0.5565 0.1743 0.6958 0.057 Uiso 1 1 calc R U . . .
C16 C 0.56816(9) 0.2411(4) 0.82884(15) 0.0274(7) Uani 1 1 d . . . . .
C17 C 0.54306(10) 0.1215(4) 0.83870(16) 0.0336(7) Uani 1 1 d . . . . .
H17 H 0.5242 0.0802 0.8041 0.040 Uiso 1 1 calc R U . . .
C18 C 0.54621(11) 0.0636(5) 0.90066(19) 0.0482(10) Uani 1 1 d . . . . .
H18 H 0.5290 -0.0175 0.9086 0.058 Uiso 1 1 calc R U . . .
C19 C 0.57379(13) 0.1216(6) 0.95092(18) 0.0605(13) Uani 1 1 d . . . . .
H19 H 0.5752 0.0794 0.9928 0.073 Uiso 1 1 calc R U . . .
C20 C 0.59953(11) 0.2401(6) 0.94196(16) 0.0470(10) Uani 1 1 d . . . . .
H20 H 0.6186 0.2783 0.9768 0.056 Uiso 1 1 calc R U . . .
C21 C 0.59653(9) 0.3007(4) 0.88070(15) 0.0285(7) Uani 1 1 d . . . . .
C22 C 0.65249(12) 0.4947(6) 0.88875(17) 0.0507(11) Uani 1 1 d . . . . .
H22A H 0.6718 0.4122 0.9079 0.061 Uiso 1 1 calc R U . . .
H22B H 0.6480 0.5684 0.9231 0.061 Uiso 1 1 calc R U . . .
C23 C 0.71844(10) 0.5654(5) 0.84157(17) 0.0417(9) Uani 1 1 d . . . . .
C24 C 0.73954(10) 0.5864(5) 0.91183(16) 0.0357(8) Uani 1 1 d . . . . .
H24A H 0.7404 0.7038 0.9233 0.054 Uiso 1 1 calc R U . . .
H24B H 0.7652 0.5438 0.9174 0.054 Uiso 1 1 calc R U . . .
H24C H 0.7264 0.5249 0.9396 0.054 Uiso 1 1 calc R U . . .
B1 B 0.60500(11) 0.4265(4) 0.78871(18) 0.0291(8) Uani 1 1 d . . . . .
C27A C 0.65493(16) 0.8294(6) 0.8482(2) 0.0303(12) Uani 0.689(4) 1 d D . P A 1
C28A C 0.61470(14) 0.8210(7) 0.8596(3) 0.0404(11) Uani 0.689(4) 1 d D . P A 1
H28A H 0.5979 0.7702 0.8224 0.061 Uiso 0.689(4) 1 calc R U P A 1
H28B H 0.6059 0.9329 0.8657 0.061 Uiso 0.689(4) 1 calc R U P A 1
H28C H 0.6148 0.7546 0.8979 0.061 Uiso 0.689(4) 1 calc R U P A 1
C29A C 0.65350(19) 0.9440(6) 0.7908(2) 0.0444(13) Uani 0.689(4) 1 d D . P A 1
H29A H 0.6787 0.9541 0.7826 0.067 Uiso 0.689(4) 1 calc R U P A 1
H29B H 0.6445 1.0533 0.8002 0.067 Uiso 0.689(4) 1 calc R U P A 1
H29C H 0.6363 0.8978 0.7529 0.067 Uiso 0.689(4) 1 calc R U P A 1
C30A C 0.6807(9) 0.904(4) 0.9086(6) 0.0393(14) Uani 0.689(4) 1 d D . P A 1
H30A H 0.6824 0.8281 0.9447 0.059 Uiso 0.689(4) 1 calc R U P A 1
H30B H 0.6704 1.0100 0.9186 0.059 Uiso 0.689(4) 1 calc R U P A 1
H30C H 0.7059 0.9220 0.9009 0.059 Uiso 0.689(4) 1 calc R U P A 1
C27B C 0.6679(3) 0.8536(13) 0.8318(6) 0.0303(12) Uani 0.311(4) 1 d D . P A 2
C28B C 0.6271(3) 0.9052(15) 0.8050(6) 0.0404(11) Uani 0.311(4) 1 d D . P A 2
H28D H 0.6194 0.8731 0.7598 0.061 Uiso 0.311(4) 1 calc R U P A 2
H28E H 0.6248 1.0253 0.8087 0.061 Uiso 0.311(4) 1 calc R U P A 2
H28F H 0.6108 0.8503 0.8293 0.061 Uiso 0.311(4) 1 calc R U P A 2
C29B C 0.6933(4) 0.9382(14) 0.7931(6) 0.0444(13) Uani 0.311(4) 1 d D . P A 2
H29D H 0.7197 0.9256 0.8156 0.067 Uiso 0.311(4) 1 calc R U P A 2
H29E H 0.6870 1.0559 0.7883 0.067 Uiso 0.311(4) 1 calc R U P A 2
H29F H 0.6893 0.8869 0.7506 0.067 Uiso 0.311(4) 1 calc R U P A 2
C30B C 0.680(2) 0.908(9) 0.9025(14) 0.0393(14) Uani 0.311(4) 1 d D . P A 2
H30D H 0.6649 0.8469 0.9277 0.059 Uiso 0.311(4) 1 calc R U P A 2
H30E H 0.6752 1.0266 0.9056 0.059 Uiso 0.311(4) 1 calc R U P A 2
H30F H 0.7064 0.8846 0.9191 0.059 Uiso 0.311(4) 1 calc R U P A 2
C26 C 0.72276(16) 0.4040(8) 0.8148(3) 0.0378(13) Uani 0.689(4) 1 d . . P A 1
H26A H 0.7110 0.3203 0.8369 0.057 Uiso 0.689(4) 1 calc R U P A 1
H26B H 0.7496 0.3790 0.8205 0.057 Uiso 0.689(4) 1 calc R U P A 1
H26C H 0.7106 0.4037 0.7691 0.057 Uiso 0.689(4) 1 calc R U P A 1
C25 C 0.73588(16) 0.7027(9) 0.8005(3) 0.0414(14) Uani 0.689(4) 1 d . . P A 1
H25A H 0.7345 0.8125 0.8191 0.062 Uiso 0.689(4) 1 calc R U P A 1
H25B H 0.7214 0.7023 0.7559 0.062 Uiso 0.689(4) 1 calc R U P A 1
H25C H 0.7622 0.6757 0.8018 0.062 Uiso 0.689(4) 1 calc R U P A 1
C27 C 0.7411(3) 0.5824(19) 0.7977(6) 0.037(3) Uani 0.311(4) 1 d . . P A 2
H27A H 0.7262 0.5608 0.7544 0.056 Uiso 0.311(4) 1 calc R U P A 2
H27B H 0.7619 0.5034 0.8081 0.056 Uiso 0.311(4) 1 calc R U P A 2
H27C H 0.7512 0.6951 0.7999 0.056 Uiso 0.311(4) 1 calc R U P A 2
C28 C 0.7118(4) 0.3433(14) 0.8406(6) 0.036(3) Uani 0.311(4) 1 d . . P A 2
H28G H 0.6988 0.3120 0.8741 0.054 Uiso 0.311(4) 1 calc R U P A 2
H28H H 0.7364 0.2884 0.8485 0.054 Uiso 0.311(4) 1 calc R U P A 2
H28I H 0.6967 0.3094 0.7987 0.054 Uiso 0.311(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3231(9) . ?
Pd1 P2 2.3265(8) . ?
Pd1 C1 2.162(3) . ?
Pd1 B1 2.022(4) . ?
P1 C7 1.881(3) . ?
P1 C11 1.867(4) . ?
P1 C15 1.877(4) . ?
P2 C22 1.881(4) . ?
P2 C23 1.855(4) . ?
P2 C27A 1.882(5) . ?
P2 C27B 1.922(11) . ?
N1 C15 1.442(4) . ?
N1 C16 1.383(4) . ?
N1 B1 1.434(5) . ?
N2 C21 1.393(4) . ?
N2 C22 1.438(4) . ?
N2 B1 1.425(4) . ?
C1 C2 1.411(5) . ?
C1 C6 1.393(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.514(5) . ?
C7 C9 1.507(5) . ?
C7 C10 1.521(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 C12 1.541(5) . ?
C11 C13 1.531(6) . ?
C11 C14 1.535(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.383(5) . ?
C16 C21 1.420(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.537(5) . ?
C23 C26 1.449(7) . ?
C23 C25 1.636(7) . ?
C23 C27 1.395(12) . ?
C23 C28 1.813(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27A C28A 1.546(7) . ?
C27A C29A 1.532(6) . ?
C27A C30A 1.542(12) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C27B C28B 1.532(12) . ?
C27B C29B 1.539(12) . ?
C27B C30B 1.541(15) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28G 0.9800 . ?
C28 H28H 0.9800 . ?
C28 H28I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 152.78(3) . . ?
C1 Pd1 P1 102.18(9) . . ?
C1 Pd1 P2 104.67(9) . . ?
B1 Pd1 P1 77.01(11) . . ?
B1 Pd1 P2 77.13(11) . . ?
B1 Pd1 C1 171.25(14) . . ?
C7 P1 Pd1 110.86(10) . . ?
C11 P1 Pd1 119.03(13) . . ?
C11 P1 C7 112.39(15) . . ?
C11 P1 C15 101.66(18) . . ?
C15 P1 Pd1 108.53(11) . . ?
C15 P1 C7 102.52(18) . . ?
C22 P2 Pd1 108.35(12) . . ?
C22 P2 C27A 98.6(2) . . ?
C22 P2 C27B 117.4(4) . . ?
C23 P2 Pd1 118.01(11) . . ?
C23 P2 C22 100.7(2) . . ?
C23 P2 C27A 116.7(2) . . ?
C23 P2 C27B 102.8(4) . . ?
C27A P2 Pd1 111.45(16) . . ?
C27B P2 Pd1 109.7(4) . . ?
C16 N1 C15 128.3(3) . . ?
C16 N1 B1 110.1(3) . . ?
B1 N1 C15 121.2(3) . . ?
C21 N2 C22 128.8(3) . . ?
C21 N2 B1 109.6(3) . . ?
B1 N2 C22 121.1(3) . . ?
C2 C1 Pd1 120.8(3) . . ?
C6 C1 Pd1 124.9(2) . . ?
C6 C1 C2 114.2(3) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 123.5(3) . . ?
C1 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C8 C7 P1 106.3(3) . . ?
C8 C7 C10 107.8(4) . . ?
C9 C7 P1 109.1(3) . . ?
C9 C7 C8 107.6(4) . . ?
C9 C7 C10 109.5(4) . . ?
C10 C7 P1 116.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 104.1(3) . . ?
C13 C11 P1 110.9(3) . . ?
C13 C11 C12 108.6(4) . . ?
C13 C11 C14 109.5(3) . . ?
C14 C11 P1 114.4(3) . . ?
C14 C11 C12 109.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15A 110.9 . . ?
P1 C15 H15B 110.9 . . ?
N1 C15 P1 104.2(2) . . ?
N1 C15 H15A 110.9 . . ?
N1 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
N1 C16 C21 107.5(3) . . ?
C17 C16 N1 131.9(3) . . ?
C17 C16 C21 120.6(3) . . ?
C16 C17 H17 121.0 . . ?
C16 C17 C18 118.0(3) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(4) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 H20 121.1 . . ?
N2 C21 C16 108.0(3) . . ?
C20 C21 N2 131.4(3) . . ?
C20 C21 C16 120.6(3) . . ?
P2 C22 H22A 110.8 . . ?
P2 C22 H22B 110.8 . . ?
N2 C22 P2 104.7(2) . . ?
N2 C22 H22A 110.8 . . ?
N2 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C24 C23 P2 115.1(2) . . ?
C24 C23 C25 106.4(3) . . ?
C24 C23 C28 99.0(5) . . ?
C26 C23 P2 108.6(3) . . ?
C26 C23 C24 114.3(4) . . ?
C26 C23 C25 108.0(4) . . ?
C25 C23 P2 103.6(3) . . ?
C27 C23 P2 124.5(5) . . ?
C27 C23 C24 114.0(6) . . ?
C27 C23 C28 100.8(8) . . ?
C28 C23 P2 95.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 B1 Pd1 126.9(3) . . ?
N2 B1 Pd1 127.6(3) . . ?
N2 B1 N1 104.8(3) . . ?
C28A C27A P2 107.8(4) . . ?
C29A C27A P2 107.5(3) . . ?
C29A C27A C28A 107.1(5) . . ?
C29A C27A C30A 109.8(12) . . ?
C30A C27A P2 116.4(14) . . ?
C30A C27A C28A 107.8(12) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28B C27B P2 104.7(8) . . ?
C28B C27B C29B 109.4(10) . . ?
C28B C27B C30B 109(3) . . ?
C29B C27B P2 113.0(8) . . ?
C29B C27B C30B 110(3) . . ?
C30B C27B P2 111(3) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28G 109.5 . . ?
C23 C28 H28H 109.5 . . ?
C23 C28 H28I 109.5 . . ?
H28G C28 H28H 109.5 . . ?
H28G C28 H28I 109.5 . . ?
H28H C28 H28I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C7 C8 -53.5(3) . . . . ?
Pd1 P1 C7 C9 62.3(3) . . . . ?
Pd1 P1 C7 C10 -173.4(3) . . . . ?
Pd1 P1 C11 C12 46.3(3) . . . . ?
Pd1 P1 C11 C13 -70.3(3) . . . . ?
Pd1 P1 C11 C14 165.3(2) . . . . ?
Pd1 P1 C15 N1 13.6(3) . . . . ?
Pd1 P2 C22 N2 -10.1(3) . . . . ?
Pd1 P2 C23 C24 -167.5(2) . . . . ?
Pd1 P2 C23 C26 -37.9(4) . . . . ?
Pd1 P2 C23 C25 76.7(3) . . . . ?
Pd1 P2 C23 C27 42.4(8) . . . . ?
Pd1 P2 C23 C28 -64.8(5) . . . . ?
Pd1 P2 C27A C28A 66.1(3) . . . . ?
Pd1 P2 C27A C29A -49.1(4) . . . . ?
Pd1 P2 C27A C30A -172.7(12) . . . . ?
Pd1 C1 C2 C3 174.0(3) . . . . ?
Pd1 C1 C6 C5 -173.7(3) . . . . ?
N1 C16 C17 C18 178.0(4) . . . . ?
N1 C16 C21 N2 0.0(4) . . . . ?
N1 C16 C21 C20 -177.9(3) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C6 C1 C2 C3 -1.6(5) . . . . ?
C7 P1 C11 C12 178.3(3) . . . . ?
C7 P1 C11 C13 61.7(3) . . . . ?
C7 P1 C11 C14 -62.7(3) . . . . ?
C7 P1 C15 N1 -103.7(3) . . . . ?
C11 P1 C7 C8 170.6(3) . . . . ?
C11 P1 C7 C9 -73.6(4) . . . . ?
C11 P1 C7 C10 50.7(4) . . . . ?
C11 P1 C15 N1 139.9(3) . . . . ?
C15 P1 C7 C8 62.2(3) . . . . ?
C15 P1 C7 C9 178.0(3) . . . . ?
C15 P1 C7 C10 -57.7(3) . . . . ?
C15 P1 C11 C12 -72.8(3) . . . . ?
C15 P1 C11 C13 170.7(3) . . . . ?
C15 P1 C11 C14 46.2(3) . . . . ?
C15 N1 C16 C17 -3.2(6) . . . . ?
C15 N1 C16 C21 174.3(4) . . . . ?
C15 N1 B1 Pd1 -5.0(5) . . . . ?
C15 N1 B1 N2 -175.8(3) . . . . ?
C16 N1 C15 P1 -178.9(3) . . . . ?
C16 N1 B1 Pd1 168.2(2) . . . . ?
C16 N1 B1 N2 -2.6(4) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C16 C21 N2 177.8(3) . . . . ?
C17 C16 C21 C20 0.0(5) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C19 C20 C21 N2 -178.0(4) . . . . ?
C19 C20 C21 C16 -0.7(6) . . . . ?
C21 N2 C22 P2 175.5(3) . . . . ?
C21 N2 B1 Pd1 -168.2(3) . . . . ?
C21 N2 B1 N1 2.6(4) . . . . ?
C21 C16 C17 C18 0.8(5) . . . . ?
C22 P2 C23 C24 -49.8(3) . . . . ?
C22 P2 C23 C26 79.7(4) . . . . ?
C22 P2 C23 C25 -165.7(3) . . . . ?
C22 P2 C23 C27 160.0(8) . . . . ?
C22 P2 C23 C28 52.8(5) . . . . ?
C22 P2 C27A C28A -47.6(4) . . . . ?
C22 P2 C27A C29A -162.8(4) . . . . ?
C22 P2 C27A C30A 73.6(13) . . . . ?
C22 N2 C21 C16 -172.7(4) . . . . ?
C22 N2 C21 C20 4.8(6) . . . . ?
C22 N2 B1 Pd1 3.7(5) . . . . ?
C22 N2 B1 N1 174.5(3) . . . . ?
C23 P2 C22 N2 -134.6(3) . . . . ?
C23 P2 C27A C28A -154.2(3) . . . . ?
C23 P2 C27A C29A 90.6(4) . . . . ?
C23 P2 C27A C30A -33.0(13) . . . . ?
B1 N1 C15 P1 -7.0(4) . . . . ?
B1 N1 C16 C17 -175.8(4) . . . . ?
B1 N1 C16 C21 1.7(4) . . . . ?
B1 N2 C21 C16 -1.6(4) . . . . ?
B1 N2 C21 C20 175.9(4) . . . . ?
B1 N2 C22 P2 5.3(5) . . . . ?
C27A P2 C22 N2 106.0(3) . . . . ?
C27A P2 C23 C24 55.5(4) . . . . ?
C27A P2 C23 C26 -174.9(4) . . . . ?
C27A P2 C23 C25 -60.3(3) . . . . ?
C27B P2 C22 N2 114.8(5) . . . . ?
C27B P2 C23 C24 71.7(5) . . . . ?
C27B P2 C23 C27 -78.5(9) . . . . ?
C27B P2 C23 C28 174.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes: 
- Absorption correction using spherical harmonics 
- Frame scaling 
- Detector area scaling 
;
_oxdiff_exptl_absorpt_empirical_full_max 2.070
_oxdiff_exptl_absorpt_empirical_full_min 0.620
