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

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

data_d12282
_database_code_depnum_ccdc_archive 'CCDC 1520893'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H35 B N8 O Pd'
_chemical_formula_sum            'C24 H35 B N8 O Pd'
_chemical_formula_weight         568.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9636(7)
_cell_length_b                   12.4983(12)
_cell_length_c                   13.5112(12)
_cell_angle_alpha                89.710(2)
_cell_angle_beta                 87.268(2)
_cell_angle_gamma                81.870(2)
_cell_volume                     1329.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9534
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.39

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7143
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_measurement_device_type  'Bruker APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22570
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6073
_reflns_number_gt                4912
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0371P)²+0.6520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6073
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.58554(3) 0.686605(18) 0.665238(16) 0.02122(8) Uani 1 1 d . . .
O1 O 1.2810(3) 0.24571(19) 0.93930(18) 0.0444(6) Uani 1 1 d . . .
N1 N 0.4251(3) 0.74282(19) 0.79814(17) 0.0213(5) Uani 1 1 d . . .
N2 N 0.3829(3) 0.85232(19) 0.80914(17) 0.0224(5) Uani 1 1 d . . .
N3 N 0.7311(3) 0.81891(19) 0.69937(17) 0.0240(5) Uani 1 1 d . . .
N4 N 0.6398(3) 0.91668(19) 0.72766(17) 0.0236(5) Uani 1 1 d . . .
N5 N 0.4133(3) 0.80501(19) 0.58731(17) 0.0234(5) Uani 1 1 d . . .
N6 N 0.3819(3) 0.90683(19) 0.62819(17) 0.0228(5) Uani 1 1 d . . .
N7 N 0.7418(3) 0.5856(2) 0.74707(18) 0.0270(6) Uani 1 1 d . . .
N8 N 0.8221(3) 0.5052(2) 0.70938(19) 0.0338(6) Uani 1 1 d . . .
C1 C 0.3612(4) 0.6972(2) 0.8783(2) 0.0278(7) Uani 1 1 d . . .
C2 C 0.2785(4) 0.7780(3) 0.9422(2) 0.0318(7) Uani 1 1 d . . .
H2A H 0.2223 0.7679 1.0045 0.038 Uiso 1 1 calc R . .
C3 C 0.2951(4) 0.8749(3) 0.8967(2) 0.0278(7) Uani 1 1 d . . .
C4 C 0.3806(5) 0.5772(3) 0.8913(3) 0.0384(8) Uani 1 1 d . . .
H4A H 0.4887 0.5443 0.8596 0.058 Uiso 1 1 calc R . .
H4B H 0.2868 0.5488 0.8608 0.058 Uiso 1 1 calc R . .
H4C H 0.3790 0.5598 0.9621 0.058 Uiso 1 1 calc R . .
C5 C 0.2381(5) 0.9863(3) 0.9341(2) 0.0384(8) Uani 1 1 d . . .
H5A H 0.3372 1.0232 0.9424 0.058 Uiso 1 1 calc R . .
H5B H 0.1755 0.9831 0.9980 0.058 Uiso 1 1 calc R . .
H5C H 0.1640 1.0262 0.8864 0.058 Uiso 1 1 calc R . .
C6 C 0.8945(4) 0.8269(3) 0.7111(2) 0.0310(7) Uani 1 1 d . . .
C7 C 0.9080(4) 0.9297(3) 0.7461(2) 0.0373(8) Uani 1 1 d . . .
H7A H 1.0099 0.9568 0.7600 0.045 Uiso 1 1 calc R . .
C8 C 0.7463(4) 0.9843(3) 0.7567(2) 0.0302(7) Uani 1 1 d . . .
C9 C 1.0338(4) 0.7359(3) 0.6921(3) 0.0430(9) Uani 1 1 d . . .
H9A H 1.0134 0.6978 0.6315 0.064 Uiso 1 1 calc R . .
H9B H 1.0375 0.6856 0.7482 0.064 Uiso 1 1 calc R . .
H9C H 1.1424 0.7641 0.6841 0.064 Uiso 1 1 calc R . .
C10 C 0.6853(5) 1.0972(3) 0.7912(3) 0.0426(9) Uani 1 1 d . . .
H10A H 0.6155 1.1358 0.7409 0.064 Uiso 1 1 calc R . .
H10B H 0.7830 1.1346 0.8020 0.064 Uiso 1 1 calc R . .
H10C H 0.6173 1.0952 0.8535 0.064 Uiso 1 1 calc R . .
C11 C 0.3243(5) 0.7140(3) 0.4371(3) 0.0488(10) Uani 1 1 d . . .
H11A H 0.2882 0.6547 0.4768 0.073 Uiso 1 1 calc R . .
H11B H 0.4373 0.6907 0.4062 0.073 Uiso 1 1 calc R . .
H11C H 0.2432 0.7340 0.3856 0.073 Uiso 1 1 calc R . .
C12 C 0.3307(4) 0.8096(3) 0.5027(2) 0.0298(7) Uani 1 1 d . . .
C13 C 0.2487(4) 0.9141(3) 0.4890(2) 0.0316(7) Uani 1 1 d . . .
H13A H 0.1812 0.9393 0.4353 0.038 Uiso 1 1 calc R . .
C14 C 0.2844(4) 0.9734(2) 0.5681(2) 0.0283(7) Uani 1 1 d . . .
C15 C 0.2309(5) 1.0906(3) 0.5893(3) 0.0393(8) Uani 1 1 d . . .
H15A H 0.3317 1.1264 0.5958 0.059 Uiso 1 1 calc R . .
H15B H 0.1609 1.0988 0.6512 0.059 Uiso 1 1 calc R . .
H15C H 0.1648 1.1237 0.5348 0.059 Uiso 1 1 calc R . .
C16 C 0.9362(4) 0.4396(3) 0.7739(2) 0.0319(7) Uani 1 1 d . . .
C17 C 1.0736(5) 0.3744(3) 0.7290(3) 0.0495(10) Uani 1 1 d . . .
H17A H 1.0891 0.3725 0.6589 0.059 Uiso 1 1 calc R . .
C18 C 1.1874(5) 0.3124(3) 0.7869(3) 0.0516(11) Uani 1 1 d . . .
H18A H 1.2849 0.2707 0.7564 0.062 Uiso 1 1 calc R . .
C19 C 1.1619(4) 0.3100(2) 0.8892(2) 0.0323(7) Uani 1 1 d . . .
C20 C 1.0254(4) 0.3739(3) 0.9330(2) 0.0335(7) Uani 1 1 d . . .
H20A H 1.0075 0.3736 1.0030 0.040 Uiso 1 1 calc R . .
C21 C 0.9122(4) 0.4395(3) 0.8754(2) 0.0334(8) Uani 1 1 d . . .
H21A H 0.8182 0.4844 0.9063 0.040 Uiso 1 1 calc R . .
C22 C 1.2524(5) 0.2363(3) 1.0442(3) 0.0431(9) Uani 1 1 d . . .
H22A H 1.3428 0.1841 1.0706 0.065 Uiso 1 1 calc R . .
H22B H 1.1425 0.2115 1.0584 0.065 Uiso 1 1 calc R . .
H22C H 1.2525 0.3069 1.0754 0.065 Uiso 1 1 calc R . .
C23 C 0.7289(4) 0.6420(3) 0.5395(2) 0.0325(7) Uani 1 1 d . . .
H23A H 0.7777 0.5658 0.5440 0.049 Uiso 1 1 calc R . .
H23B H 0.8206 0.6865 0.5317 0.049 Uiso 1 1 calc R . .
H23C H 0.6574 0.6524 0.4822 0.049 Uiso 1 1 calc R . .
C24 C 0.4514(4) 0.5626(2) 0.6397(2) 0.0308(7) Uani 1 1 d . . .
H24A H 0.4673 0.5415 0.5697 0.046 Uiso 1 1 calc R . .
H24B H 0.3306 0.5861 0.6557 0.046 Uiso 1 1 calc R . .
H24C H 0.4921 0.5008 0.6813 0.046 Uiso 1 1 calc R . .
B1 B 0.4446(4) 0.9310(3) 0.7311(2) 0.0236(7) Uani 1 1 d . . .
H1B H 0.393(4) 1.014(2) 0.753(2) 0.022(8) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N7 2.009(2) . ?
Pd1 C23 2.036(3) . ?
Pd1 C24 2.042(3) . ?
Pd1 N5 2.174(2) . ?
Pd1 N1 2.212(2) . ?
Pd1 N3 2.212(2) . ?
O1 C19 1.358(4) . ?
O1 C22 1.432(4) . ?
N1 C1 1.335(4) . ?
N1 N2 1.369(3) . ?
N2 C3 1.356(4) . ?
N2 B1 1.549(4) . ?
N3 C6 1.336(4) . ?
N3 N4 1.377(3) . ?
N4 C8 1.351(4) . ?
N4 B1 1.538(4) . ?
N5 C12 1.343(4) . ?
N5 N6 1.375(3) . ?
N6 C14 1.351(3) . ?
N6 B1 1.545(4) . ?
N7 N8 1.212(3) . ?
N8 C16 1.456(4) . ?
C1 C2 1.402(4) . ?
C1 C4 1.496(4) . ?
C2 C3 1.375(4) . ?
C2 H2A 0.9500 . ?
C3 C5 1.486(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.391(5) . ?
C6 C9 1.486(4) . ?
C7 C8 1.371(5) . ?
C7 H7A 0.9500 . ?
C8 C10 1.496(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 C12 1.499(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.391(4) . ?
C13 C14 1.366(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.492(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.375(4) . ?
C16 C17 1.385(4) . ?
C17 C18 1.377(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.366(4) . ?
C20 C21 1.394(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
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 H1B 1.09(3) . ?

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
N7 Pd1 C23 91.26(11) . . ?
N7 Pd1 C24 88.87(12) . . ?
C23 Pd1 C24 87.98(14) . . ?
N7 Pd1 N5 175.20(10) . . ?
C23 Pd1 N5 92.72(11) . . ?
C24 Pd1 N5 93.95(11) . . ?
N7 Pd1 N1 91.40(9) . . ?
C23 Pd1 N1 177.10(10) . . ?
C24 Pd1 N1 93.25(11) . . ?
N5 Pd1 N1 84.58(8) . . ?
N7 Pd1 N3 89.44(10) . . ?
C23 Pd1 N3 93.69(12) . . ?
C24 Pd1 N3 177.65(11) . . ?
N5 Pd1 N3 87.62(9) . . ?
N1 Pd1 N3 85.16(9) . . ?
C19 O1 C22 117.5(3) . . ?
C1 N1 N2 107.0(2) . . ?
C1 N1 Pd1 136.4(2) . . ?
N2 N1 Pd1 116.51(17) . . ?
C3 N2 N1 109.9(2) . . ?
C3 N2 B1 129.1(3) . . ?
N1 N2 B1 120.8(2) . . ?
C6 N3 N4 106.7(2) . . ?
C6 N3 Pd1 135.5(2) . . ?
N4 N3 Pd1 117.27(17) . . ?
C8 N4 N3 109.8(2) . . ?
C8 N4 B1 130.2(3) . . ?
N3 N4 B1 119.8(2) . . ?
C12 N5 N6 106.5(2) . . ?
C12 N5 Pd1 137.2(2) . . ?
N6 N5 Pd1 116.18(16) . . ?
C14 N6 N5 109.5(2) . . ?
C14 N6 B1 128.7(3) . . ?
N5 N6 B1 121.6(2) . . ?
N8 N7 Pd1 119.8(2) . . ?
N7 N8 C16 115.5(3) . . ?
N1 C1 C2 109.4(3) . . ?
N1 C1 C4 122.0(3) . . ?
C2 C1 C4 128.6(3) . . ?
C3 C2 C1 106.2(3) . . ?
C3 C2 H2A 126.9 . . ?
C1 C2 H2A 126.9 . . ?
N2 C3 C2 107.4(3) . . ?
N2 C3 C5 123.7(3) . . ?
C2 C3 C5 128.8(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 109.2(3) . . ?
N3 C6 C9 123.2(3) . . ?
C7 C6 C9 127.5(3) . . ?
C8 C7 C6 107.0(3) . . ?
C8 C7 H7A 126.5 . . ?
C6 C7 H7A 126.5 . . ?
N4 C8 C7 107.2(3) . . ?
N4 C8 C10 122.6(3) . . ?
C7 C8 C10 130.2(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.5(3) . . ?
N5 C12 C11 124.0(3) . . ?
C13 C12 C11 126.5(3) . . ?
C14 C13 C12 106.5(3) . . ?
C14 C13 H13A 126.7 . . ?
C12 C13 H13A 126.7 . . ?
N6 C14 C13 107.9(3) . . ?
N6 C14 C15 123.3(3) . . ?
C13 C14 C15 128.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.8(3) . . ?
C21 C16 N8 123.0(3) . . ?
C17 C16 N8 117.2(3) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
O1 C19 C20 124.4(3) . . ?
O1 C19 C18 116.3(3) . . ?
C20 C19 C18 119.2(3) . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C16 C21 C20 120.2(3) . . ?
C16 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Pd1 C23 H23A 109.5 . . ?
Pd1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Pd1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Pd1 C24 H24A 109.5 . . ?
Pd1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Pd1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 B1 N6 110.0(2) . . ?
N4 B1 N2 108.6(2) . . ?
N6 B1 N2 110.1(2) . . ?
N4 B1 H1B 110.1(16) . . ?
N6 B1 H1B 109.3(15) . . ?
N2 B1 H1B 108.7(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
N7 Pd1 N1 C1 -43.1(3) . . . . ?
C24 Pd1 N1 C1 45.8(3) . . . . ?
N5 Pd1 N1 C1 139.5(3) . . . . ?
N3 Pd1 N1 C1 -132.4(3) . . . . ?
N7 Pd1 N1 N2 132.18(19) . . . . ?
C24 Pd1 N1 N2 -138.87(19) . . . . ?
N5 Pd1 N1 N2 -45.21(19) . . . . ?
N3 Pd1 N1 N2 42.86(18) . . . . ?
C1 N1 N2 C3 0.9(3) . . . . ?
Pd1 N1 N2 C3 -175.72(18) . . . . ?
C1 N1 N2 B1 177.1(2) . . . . ?
Pd1 N1 N2 B1 0.5(3) . . . . ?
N7 Pd1 N3 C6 36.6(3) . . . . ?
C23 Pd1 N3 C6 -54.7(3) . . . . ?
N5 Pd1 N3 C6 -147.2(3) . . . . ?
N1 Pd1 N3 C6 128.0(3) . . . . ?
N7 Pd1 N3 N4 -133.87(19) . . . . ?
C23 Pd1 N3 N4 134.90(19) . . . . ?
N5 Pd1 N3 N4 42.33(18) . . . . ?
N1 Pd1 N3 N4 -42.42(18) . . . . ?
C6 N3 N4 C8 -0.1(3) . . . . ?
Pd1 N3 N4 C8 172.94(18) . . . . ?
C6 N3 N4 B1 -175.0(2) . . . . ?
Pd1 N3 N4 B1 -2.0(3) . . . . ?
C23 Pd1 N5 C12 45.1(3) . . . . ?
C24 Pd1 N5 C12 -43.0(3) . . . . ?
N1 Pd1 N5 C12 -135.9(3) . . . . ?
N3 Pd1 N5 C12 138.7(3) . . . . ?
C23 Pd1 N5 N6 -129.9(2) . . . . ?
C24 Pd1 N5 N6 141.9(2) . . . . ?
N1 Pd1 N5 N6 49.00(19) . . . . ?
N3 Pd1 N5 N6 -36.36(19) . . . . ?
C12 N5 N6 C14 -1.3(3) . . . . ?
Pd1 N5 N6 C14 175.17(18) . . . . ?
C12 N5 N6 B1 175.0(3) . . . . ?
Pd1 N5 N6 B1 -8.5(3) . . . . ?
C23 Pd1 N7 N8 -27.5(3) . . . . ?
C24 Pd1 N7 N8 60.5(3) . . . . ?
N1 Pd1 N7 N8 153.7(2) . . . . ?
N3 Pd1 N7 N8 -121.1(3) . . . . ?
Pd1 N7 N8 C16 177.8(2) . . . . ?
N2 N1 C1 C2 -0.6(3) . . . . ?
Pd1 N1 C1 C2 175.0(2) . . . . ?
N2 N1 C1 C4 179.1(3) . . . . ?
Pd1 N1 C1 C4 -5.3(5) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
C4 C1 C2 C3 -179.6(3) . . . . ?
N1 N2 C3 C2 -0.8(3) . . . . ?
B1 N2 C3 C2 -176.7(3) . . . . ?
N1 N2 C3 C5 176.6(3) . . . . ?
B1 N2 C3 C5 0.8(5) . . . . ?
C1 C2 C3 N2 0.4(3) . . . . ?
C1 C2 C3 C5 -176.9(3) . . . . ?
N4 N3 C6 C7 -0.4(3) . . . . ?
Pd1 N3 C6 C7 -171.5(2) . . . . ?
N4 N3 C6 C9 177.5(3) . . . . ?
Pd1 N3 C6 C9 6.3(5) . . . . ?
N3 C6 C7 C8 0.7(4) . . . . ?
C9 C6 C7 C8 -177.0(3) . . . . ?
N3 N4 C8 C7 0.5(3) . . . . ?
B1 N4 C8 C7 174.7(3) . . . . ?
N3 N4 C8 C10 179.7(3) . . . . ?
B1 N4 C8 C10 -6.1(5) . . . . ?
C6 C7 C8 N4 -0.8(3) . . . . ?
C6 C7 C8 C10 -179.8(3) . . . . ?
N6 N5 C12 C13 0.7(3) . . . . ?
Pd1 N5 C12 C13 -174.7(2) . . . . ?
N6 N5 C12 C11 -176.8(3) . . . . ?
Pd1 N5 C12 C11 7.8(5) . . . . ?
N5 C12 C13 C14 0.2(4) . . . . ?
C11 C12 C13 C14 177.6(3) . . . . ?
N5 N6 C14 C13 1.5(3) . . . . ?
B1 N6 C14 C13 -174.6(3) . . . . ?
N5 N6 C14 C15 -178.3(3) . . . . ?
B1 N6 C14 C15 5.7(5) . . . . ?
C12 C13 C14 N6 -1.0(4) . . . . ?
C12 C13 C14 C15 178.7(3) . . . . ?
N7 N8 C16 C21 24.8(5) . . . . ?
N7 N8 C16 C17 -155.6(3) . . . . ?
C21 C16 C17 C18 -1.8(6) . . . . ?
N8 C16 C17 C18 178.6(4) . . . . ?
C16 C17 C18 C19 3.3(6) . . . . ?
C22 O1 C19 C20 6.3(5) . . . . ?
C22 O1 C19 C18 -176.1(3) . . . . ?
C17 C18 C19 O1 179.5(4) . . . . ?
C17 C18 C19 C20 -2.8(6) . . . . ?
O1 C19 C20 C21 178.3(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C17 C16 C21 C20 -0.2(5) . . . . ?
N8 C16 C21 C20 179.4(3) . . . . ?
C19 C20 C21 C16 0.7(5) . . . . ?
C8 N4 B1 N6 128.5(3) . . . . ?
N3 N4 B1 N6 -57.8(3) . . . . ?
C8 N4 B1 N2 -111.0(3) . . . . ?
N3 N4 B1 N2 62.7(3) . . . . ?
C14 N6 B1 N4 -118.6(3) . . . . ?
N5 N6 B1 N4 65.8(3) . . . . ?
C14 N6 B1 N2 121.7(3) . . . . ?
N5 N6 B1 N2 -53.9(3) . . . . ?
C3 N2 B1 N4 113.2(3) . . . . ?
N1 N2 B1 N4 -62.2(3) . . . . ?
C3 N2 B1 N6 -126.3(3) . . . . ?
N1 N2 B1 N6 58.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_d12284
_database_code_depnum_ccdc_archive 'CCDC 1520892'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H31 B N6 Pd'
_chemical_formula_sum            'C18 H31 B N6 Pd'
_chemical_formula_weight         448.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   16.3066(9)
_cell_length_b                   9.8567(6)
_cell_length_c                   25.2093(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4051.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9051
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      33.17

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32099
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         33.17
_reflns_number_total             7727
_reflns_number_gt                6527
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0171P)²+4.3121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7727
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.127056(6) 0.210000(10) 0.378556(4) 0.01162(3) Uani 1 1 d . . .
N1 N -0.00880(8) 0.23397(12) 0.38274(5) 0.0134(2) Uani 1 1 d . . .
N2 N -0.03710(7) 0.36245(12) 0.37277(4) 0.0121(2) Uani 1 1 d . . .
N3 N 0.12472(8) 0.36092(13) 0.31362(5) 0.0136(2) Uani 1 1 d . . .
N4 N 0.07662(7) 0.47336(12) 0.32150(5) 0.0129(2) Uani 1 1 d . . .
N5 N 0.13014(7) 0.38483(12) 0.43229(4) 0.0122(2) Uani 1 1 d . . .
N6 N 0.07505(7) 0.48665(12) 0.42180(5) 0.0121(2) Uani 1 1 d . . .
C1 C -0.07057(11) 0.00504(16) 0.39739(7) 0.0230(3) Uani 1 1 d . . .
H1A H -0.0276 -0.0117 0.4238 0.035 Uiso 1 1 calc R . .
H1B H -0.0577 -0.0447 0.3648 0.035 Uiso 1 1 calc R . .
H1C H -0.1235 -0.0259 0.4113 0.035 Uiso 1 1 calc R . .
C2 C -0.07493(9) 0.15332(15) 0.38564(5) 0.0145(2) Uani 1 1 d . . .
C3 C -0.14615(9) 0.23016(15) 0.37675(5) 0.0151(2) Uani 1 1 d . . .
H3A H -0.2011 0.1983 0.3765 0.018 Uiso 1 1 calc R . .
C4 C -0.11974(8) 0.36193(15) 0.36845(5) 0.0131(2) Uani 1 1 d . . .
C5 C -0.16892(10) 0.48601(17) 0.35719(7) 0.0206(3) Uani 1 1 d . . .
H5A H -0.1561 0.5560 0.3835 0.031 Uiso 1 1 calc R . .
H5B H -0.2275 0.4639 0.3590 0.031 Uiso 1 1 calc R . .
H5C H -0.1556 0.5198 0.3217 0.031 Uiso 1 1 calc R . .
C6 C 0.22092(12) 0.27872(19) 0.24338(7) 0.0267(4) Uani 1 1 d . . .
H6A H 0.2114 0.1890 0.2590 0.040 Uiso 1 1 calc R . .
H6B H 0.2772 0.3078 0.2510 0.040 Uiso 1 1 calc R . .
H6C H 0.2129 0.2741 0.2049 0.040 Uiso 1 1 calc R . .
C7 C 0.16188(9) 0.37837(16) 0.26667(5) 0.0165(3) Uani 1 1 d . . .
C8 C 0.13744(10) 0.50125(17) 0.24422(6) 0.0189(3) Uani 1 1 d . . .
H8A H 0.1544 0.5376 0.2111 0.023 Uiso 1 1 calc R . .
C9 C 0.08353(9) 0.55942(15) 0.27985(6) 0.0156(3) Uani 1 1 d . . .
C10 C 0.04001(11) 0.69262(17) 0.27622(7) 0.0232(3) Uani 1 1 d . . .
H10A H -0.0188 0.6789 0.2822 0.035 Uiso 1 1 calc R . .
H10B H 0.0485 0.7317 0.2409 0.035 Uiso 1 1 calc R . .
H10C H 0.0618 0.7546 0.3032 0.035 Uiso 1 1 calc R . .
C11 C 0.23102(10) 0.33096(18) 0.50400(6) 0.0223(3) Uani 1 1 d . . .
H11A H 0.2626 0.2831 0.4767 0.033 Uiso 1 1 calc R . .
H11B H 0.2045 0.2647 0.5274 0.033 Uiso 1 1 calc R . .
H11C H 0.2679 0.3885 0.5249 0.033 Uiso 1 1 calc R . .
C12 C 0.16715(9) 0.41709(15) 0.47812(5) 0.0148(2) Uani 1 1 d . . .
C13 C 0.13563(9) 0.54000(15) 0.49720(5) 0.0161(3) Uani 1 1 d . . .
H13A H 0.1510 0.5857 0.5289 0.019 Uiso 1 1 calc R . .
C14 C 0.07778(9) 0.58122(15) 0.46073(5) 0.0141(2) Uani 1 1 d . . .
C15 C 0.02652(10) 0.70615(16) 0.46117(7) 0.0209(3) Uani 1 1 d . . .
H15A H -0.0316 0.6809 0.4605 0.031 Uiso 1 1 calc R . .
H15B H 0.0394 0.7614 0.4299 0.031 Uiso 1 1 calc R . .
H15C H 0.0380 0.7584 0.4934 0.031 Uiso 1 1 calc R . .
C16 C 0.25176(10) 0.19255(18) 0.37404(6) 0.0212(3) Uani 1 1 d . . .
H16A H 0.2709 0.1284 0.4010 0.032 Uiso 1 1 calc R . .
H16B H 0.2770 0.2814 0.3802 0.032 Uiso 1 1 calc R . .
H16C H 0.2671 0.1595 0.3388 0.032 Uiso 1 1 calc R . .
C17 C 0.11959(11) 0.04694(16) 0.32897(6) 0.0222(3) Uani 1 1 d . . .
H17A H 0.1738 0.0048 0.3256 0.033 Uiso 1 1 calc R . .
H17B H 0.1007 0.0769 0.2940 0.033 Uiso 1 1 calc R . .
H17C H 0.0807 -0.0192 0.3435 0.033 Uiso 1 1 calc R . .
C18 C 0.12998(10) 0.07571(17) 0.44010(6) 0.0202(3) Uani 1 1 d . . .
H18A H 0.1812 0.0872 0.4600 0.030 Uiso 1 1 calc R . .
H18B H 0.1269 -0.0171 0.4263 0.030 Uiso 1 1 calc R . .
H18C H 0.0832 0.0924 0.4636 0.030 Uiso 1 1 calc R . .
B1 B 0.02222(10) 0.48493(16) 0.37109(6) 0.0127(3) Uani 1 1 d . . .
H1 H -0.0132(12) 0.576(2) 0.3676(7) 0.014(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C17 2.0397(15) . ?
Pd1 C18 2.0399(15) . ?
Pd1 C16 2.0439(16) . ?
Pd1 N5 2.1925(12) . ?
Pd1 N3 2.2122(12) . ?
Pd1 N1 2.2304(13) . ?
N1 C2 1.3418(19) . ?
N1 N2 1.3710(17) . ?
N2 C4 1.3520(18) . ?
N2 B1 1.547(2) . ?
N3 C7 1.3410(18) . ?
N3 N4 1.3721(17) . ?
N4 C9 1.3545(18) . ?
N4 B1 1.5371(19) . ?
N5 C12 1.3416(17) . ?
N5 N6 1.3726(16) . ?
N6 C14 1.3541(18) . ?
N6 B1 1.5418(19) . ?
C1 C2 1.493(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.404(2) . ?
C3 C4 1.384(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.490(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.495(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.395(2) . ?
C8 C9 1.381(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.495(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.494(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.401(2) . ?
C13 C14 1.379(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.488(2) . ?
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 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B1 H1 1.07(2) . ?

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
C17 Pd1 C18 87.49(7) . . ?
C17 Pd1 C16 87.65(7) . . ?
C18 Pd1 C16 87.96(7) . . ?
C17 Pd1 N5 177.87(6) . . ?
C18 Pd1 N5 92.27(6) . . ?
C16 Pd1 N5 94.46(6) . . ?
C17 Pd1 N3 94.33(6) . . ?
C18 Pd1 N3 178.17(6) . . ?
C16 Pd1 N3 91.86(6) . . ?
N5 Pd1 N3 85.93(4) . . ?
C17 Pd1 N1 93.05(6) . . ?
C18 Pd1 N1 93.21(6) . . ?
C16 Pd1 N1 178.66(6) . . ?
N5 Pd1 N1 84.85(4) . . ?
N3 Pd1 N1 86.94(4) . . ?
C2 N1 N2 106.67(11) . . ?
C2 N1 Pd1 137.57(10) . . ?
N2 N1 Pd1 115.05(9) . . ?
C4 N2 N1 110.28(12) . . ?
C4 N2 B1 128.59(12) . . ?
N1 N2 B1 121.01(11) . . ?
C7 N3 N4 106.40(12) . . ?
C7 N3 Pd1 137.03(10) . . ?
N4 N3 Pd1 116.48(8) . . ?
C9 N4 N3 110.25(12) . . ?
C9 N4 B1 129.19(12) . . ?
N3 N4 B1 120.50(11) . . ?
C12 N5 N6 106.67(12) . . ?
C12 N5 Pd1 136.77(10) . . ?
N6 N5 Pd1 116.15(8) . . ?
C14 N6 N5 110.01(11) . . ?
C14 N6 B1 128.81(12) . . ?
N5 N6 B1 121.16(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.65(13) . . ?
N1 C2 C1 123.54(14) . . ?
C3 C2 C1 126.80(14) . . ?
C4 C3 C2 105.84(13) . . ?
C4 C3 H3A 127.1 . . ?
C2 C3 H3A 127.1 . . ?
N2 C4 C3 107.55(13) . . ?
N2 C4 C5 123.28(13) . . ?
C3 C4 C5 129.17(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.89(13) . . ?
N3 C7 C6 123.59(14) . . ?
C8 C7 C6 126.52(14) . . ?
C9 C8 C7 106.17(13) . . ?
C9 C8 H8A 126.9 . . ?
C7 C8 H8A 126.9 . . ?
N4 C9 C8 107.27(13) . . ?
N4 C9 C10 123.90(14) . . ?
C8 C9 C10 128.81(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.61(13) . . ?
N5 C12 C11 123.71(14) . . ?
C13 C12 C11 126.67(13) . . ?
C14 C13 C12 106.07(12) . . ?
C14 C13 H13A 127.0 . . ?
C12 C13 H13A 127.0 . . ?
N6 C14 C13 107.63(13) . . ?
N6 C14 C15 123.82(13) . . ?
C13 C14 C15 128.54(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Pd1 C16 H16A 109.5 . . ?
Pd1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Pd1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Pd1 C17 H17A 109.5 . . ?
Pd1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Pd1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Pd1 C18 H18A 109.5 . . ?
Pd1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Pd1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 B1 N6 110.65(11) . . ?
N4 B1 N2 108.97(11) . . ?
N6 B1 N2 109.58(11) . . ?
N4 B1 H1 107.9(10) . . ?
N6 B1 H1 111.1(10) . . ?
N2 B1 H1 108.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 Pd1 N1 C2 39.40(15) . . . . ?
C18 Pd1 N1 C2 -48.25(15) . . . . ?
N5 Pd1 N1 C2 -140.24(14) . . . . ?
N3 Pd1 N1 C2 133.57(14) . . . . ?
C17 Pd1 N1 N2 -129.29(10) . . . . ?
C18 Pd1 N1 N2 143.06(10) . . . . ?
N5 Pd1 N1 N2 51.07(9) . . . . ?
N3 Pd1 N1 N2 -35.12(9) . . . . ?
C2 N1 N2 C4 -1.17(15) . . . . ?
Pd1 N1 N2 C4 170.89(8) . . . . ?
C2 N1 N2 B1 175.31(12) . . . . ?
Pd1 N1 N2 B1 -12.63(15) . . . . ?
C17 Pd1 N3 C7 -46.47(16) . . . . ?
C16 Pd1 N3 C7 41.31(16) . . . . ?
N5 Pd1 N3 C7 135.65(15) . . . . ?
N1 Pd1 N3 C7 -139.30(15) . . . . ?
C17 Pd1 N3 N4 137.43(11) . . . . ?
C16 Pd1 N3 N4 -134.78(10) . . . . ?
N5 Pd1 N3 N4 -40.44(10) . . . . ?
N1 Pd1 N3 N4 44.61(10) . . . . ?
C7 N3 N4 C9 0.25(16) . . . . ?
Pd1 N3 N4 C9 177.47(9) . . . . ?
C7 N3 N4 B1 177.70(12) . . . . ?
Pd1 N3 N4 B1 -5.08(16) . . . . ?
C18 Pd1 N5 C12 37.85(15) . . . . ?
C16 Pd1 N5 C12 -50.29(15) . . . . ?
N3 Pd1 N5 C12 -141.84(15) . . . . ?
N1 Pd1 N5 C12 130.87(15) . . . . ?
C18 Pd1 N5 N6 -133.62(10) . . . . ?
C16 Pd1 N5 N6 138.24(10) . . . . ?
N3 Pd1 N5 N6 46.69(9) . . . . ?
N1 Pd1 N5 N6 -40.60(9) . . . . ?
C12 N5 N6 C14 -0.02(15) . . . . ?
Pd1 N5 N6 C14 173.89(9) . . . . ?
C12 N5 N6 B1 178.69(12) . . . . ?
Pd1 N5 N6 B1 -7.40(15) . . . . ?
N2 N1 C2 C3 0.82(15) . . . . ?
Pd1 N1 C2 C3 -168.49(10) . . . . ?
N2 N1 C2 C1 -178.43(13) . . . . ?
Pd1 N1 C2 C1 12.3(2) . . . . ?
N1 C2 C3 C4 -0.19(16) . . . . ?
C1 C2 C3 C4 179.03(14) . . . . ?
N1 N2 C4 C3 1.06(15) . . . . ?
B1 N2 C4 C3 -175.08(12) . . . . ?
N1 N2 C4 C5 -179.45(13) . . . . ?
B1 N2 C4 C5 4.4(2) . . . . ?
C2 C3 C4 N2 -0.53(15) . . . . ?
C2 C3 C4 C5 -179.98(14) . . . . ?
N4 N3 C7 C8 -0.35(17) . . . . ?
Pd1 N3 C7 C8 -176.70(11) . . . . ?
N4 N3 C7 C6 179.26(15) . . . . ?
Pd1 N3 C7 C6 2.9(2) . . . . ?
N3 C7 C8 C9 0.32(18) . . . . ?
C6 C7 C8 C9 -179.27(16) . . . . ?
N3 N4 C9 C8 -0.05(17) . . . . ?
B1 N4 C9 C8 -177.21(14) . . . . ?
N3 N4 C9 C10 -179.09(14) . . . . ?
B1 N4 C9 C10 3.7(2) . . . . ?
C7 C8 C9 N4 -0.16(17) . . . . ?
C7 C8 C9 C10 178.82(15) . . . . ?
N6 N5 C12 C13 0.10(16) . . . . ?
Pd1 N5 C12 C13 -171.91(11) . . . . ?
N6 N5 C12 C11 179.17(14) . . . . ?
Pd1 N5 C12 C11 7.2(2) . . . . ?
N5 C12 C13 C14 -0.15(16) . . . . ?
C11 C12 C13 C14 -179.18(15) . . . . ?
N5 N6 C14 C13 -0.07(16) . . . . ?
B1 N6 C14 C13 -178.65(13) . . . . ?
N5 N6 C14 C15 179.16(13) . . . . ?
B1 N6 C14 C15 0.6(2) . . . . ?
C12 C13 C14 N6 0.13(16) . . . . ?
C12 C13 C14 C15 -179.06(15) . . . . ?
C9 N4 B1 N6 -120.36(15) . . . . ?
N3 N4 B1 N6 62.72(16) . . . . ?
C9 N4 B1 N2 119.09(15) . . . . ?
N3 N4 B1 N2 -57.83(16) . . . . ?
C14 N6 B1 N4 123.30(15) . . . . ?
N5 N6 B1 N4 -55.14(16) . . . . ?
C14 N6 B1 N2 -116.51(15) . . . . ?
N5 N6 B1 N2 65.05(16) . . . . ?
C4 N2 B1 N4 -114.52(15) . . . . ?
N1 N2 B1 N4 69.70(15) . . . . ?
C4 N2 B1 N6 124.27(14) . . . . ?
N1 N2 B1 N6 -51.51(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        33.17
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.614
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.080

