# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_rh148
_database_code_depnum_ccdc_archive 'CCDC 1916347'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;Chemistry Department, University of British Columbia
Canada
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2015-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 N7 O Pd, 2(B F4)'
_chemical_formula_sum            'C17 H18 B2 F8 N7 O Pd'
_chemical_formula_weight         616.40
_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'
F F 0.0171 0.0103 '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                   7.9377(11)
_cell_length_b                   11.1851(16)
_cell_length_c                   12.3025(18)
_cell_angle_alpha                81.951(2)
_cell_angle_beta                 83.335(2)
_cell_angle_gamma                85.737(2)
_cell_volume                     1072.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0473 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.9020.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17152
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.978
_diffrn_reflns_theta_min         1.681
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4449
_reflns_number_total             5165
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.983
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.068
_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)+(0.0421P)²+2.9400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.32505(3) 0.52296(2) 0.24516(2) 0.01353(8) Uani 1 1 d . . . . .
O1 O 0.3270(3) 0.0708(2) 0.3789(2) 0.0210(5) Uani 1 1 d . . . . .
N1 N 0.1057(4) 0.1556(3) 0.2847(2) 0.0162(6) Uani 1 1 d . . . . .
N2 N 0.0178(4) 0.2520(3) 0.2348(2) 0.0170(6) Uani 1 1 d . . . . .
N3 N 0.2262(4) 0.3723(2) 0.2699(2) 0.0143(5) Uani 1 1 d . . . . .
N4 N 0.3099(4) 0.2762(3) 0.3285(2) 0.0159(6) Uani 1 1 d . . . . .
N5 N 0.1165(3) 0.5636(3) 0.1600(2) 0.0146(5) Uani 1 1 d . . . . .
N6 N 0.4891(4) 0.4265(3) 0.3433(2) 0.0151(5) Uani 1 1 d . . . . .
N7 N 0.4272(4) 0.6846(3) 0.2197(2) 0.0160(6) Uani 1 1 d . . . . .
C1 C 0.2530(4) 0.1585(3) 0.3350(3) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.0856(4) 0.3558(3) 0.2287(3) 0.0145(6) Uani 1 1 d . . . . .
C3 C 0.0320(5) 0.0377(3) 0.2849(3) 0.0187(7) Uani 1 1 d . . . . .
H3 H 0.1114 -0.0278 0.3172 0.022 Uiso 1 1 calc R . . . .
C4 C 0.0157(5) 0.0185(3) 0.1663(3) 0.0226(7) Uani 1 1 d . . . . .
H4A H -0.0701 0.0773 0.1357 0.034 Uiso 1 1 calc GR . . . .
H4B H -0.0187 -0.0636 0.1653 0.034 Uiso 1 1 calc GR . . . .
H4C H 0.1254 0.0296 0.1217 0.034 Uiso 1 1 calc GR . . . .
C5 C -0.1357(5) 0.0347(3) 0.3573(3) 0.0231(7) Uani 1 1 d . . . . .
H5A H -0.1181 0.0505 0.4314 0.035 Uiso 1 1 calc GR . . . .
H5B H -0.1812 -0.0452 0.3620 0.035 Uiso 1 1 calc GR . . . .
H5C H -0.2162 0.0967 0.3254 0.035 Uiso 1 1 calc GR . . . .
C6 C 0.0147(4) 0.4695(3) 0.1703(3) 0.0139(6) Uani 1 1 d . . . . .
C7 C -0.1393(4) 0.4784(3) 0.1281(3) 0.0161(6) Uani 1 1 d . . . . .
H7 H -0.2077 0.4109 0.1366 0.019 Uiso 1 1 calc R . . . .
C8 C -0.1922(4) 0.5899(3) 0.0723(3) 0.0182(7) Uani 1 1 d . . . . .
H8 H -0.2984 0.5999 0.0427 0.022 Uiso 1 1 calc R . . . .
C9 C -0.0879(4) 0.6854(3) 0.0609(3) 0.0177(7) Uani 1 1 d . . . . .
H9 H -0.1217 0.7616 0.0226 0.021 Uiso 1 1 calc R . . . .
C10 C 0.0661(4) 0.6702(3) 0.1054(3) 0.0159(6) Uani 1 1 d . . . . .
H10 H 0.1371 0.7363 0.0970 0.019 Uiso 1 1 calc R . . . .
C11 C 0.4482(4) 0.3100(3) 0.3773(3) 0.0153(6) Uani 1 1 d . . . . .
C12 C 0.5324(4) 0.2340(3) 0.4540(3) 0.0186(7) Uani 1 1 d . . . . .
H12 H 0.4986 0.1541 0.4784 0.022 Uiso 1 1 calc R . . . .
C13 C 0.6680(4) 0.2780(3) 0.4943(3) 0.0192(7) Uani 1 1 d . . . . .
H13 H 0.7291 0.2281 0.5473 0.023 Uiso 1 1 calc R . . . .
C14 C 0.7146(4) 0.3951(3) 0.4573(3) 0.0190(7) Uani 1 1 d . . . . .
H14 H 0.8095 0.4250 0.4831 0.023 Uiso 1 1 calc R . . . .
C15 C 0.6218(4) 0.4678(3) 0.3826(3) 0.0161(6) Uani 1 1 d . . . . .
H15 H 0.6522 0.5486 0.3586 0.019 Uiso 1 1 calc R . . . .
C16 C 0.4774(4) 0.7781(3) 0.2049(3) 0.0169(7) Uani 1 1 d . . . . .
C17 C 0.5421(5) 0.8984(3) 0.1852(3) 0.0248(8) Uani 1 1 d . . . . .
H17A H 0.5064 0.9412 0.1158 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.6665 0.8916 0.1804 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.4971 0.9435 0.2461 0.037 Uiso 1 1 calc GR . . . .
F1 F 0.6449(3) 0.1484(2) 0.01645(18) 0.0250(5) Uani 1 1 d . . . . .
F2 F 0.6071(3) 0.2110(3) 0.18584(19) 0.0352(6) Uani 1 1 d . . . . .
F3 F 0.5641(3) 0.3447(2) 0.0344(2) 0.0287(5) Uani 1 1 d . . . . .
F4 F 0.3783(3) 0.1982(2) 0.0929(2) 0.0297(5) Uani 1 1 d . . . . .
B1 B 0.5495(5) 0.2251(4) 0.0823(3) 0.0210(8) Uani 1 1 d . . . . .
F5 F 0.0768(3) 0.2615(2) 0.51108(18) 0.0288(5) Uani 1 1 d . . . . .
F6 F 0.2134(3) 0.2654(2) 0.6640(2) 0.0291(5) Uani 1 1 d . . . . .
F7 F 0.0245(3) 0.41976(18) 0.61098(17) 0.0223(4) Uani 1 1 d . . . . .
F8 F -0.0704(3) 0.23555(19) 0.68133(18) 0.0217(4) Uani 1 1 d . . . . .
B2 B 0.0609(5) 0.2958(4) 0.6172(3) 0.0187(8) 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 N3 1.883(3) . ?
Pd1 N5 2.050(3) . ?
Pd1 N6 2.027(3) . ?
Pd1 N7 2.007(3) . ?
O1 C1 1.200(4) . ?
N1 N2 1.353(4) . ?
N1 C1 1.389(4) . ?
N1 C3 1.481(4) . ?
N2 C2 1.304(4) . ?
N3 N4 1.381(4) . ?
N3 C2 1.314(4) . ?
N4 C1 1.412(4) . ?
N4 C11 1.410(4) . ?
N5 C6 1.358(4) . ?
N5 C10 1.341(4) . ?
N6 C11 1.362(4) . ?
N6 C15 1.345(4) . ?
N7 C16 1.130(4) . ?
C2 C6 1.477(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.526(5) . ?
C3 C5 1.513(5) . ?
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 1.374(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.455(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F1 B1 1.387(5) . ?
F2 B1 1.387(4) . ?
F3 B1 1.392(5) . ?
F4 B1 1.401(4) . ?
F5 B2 1.401(5) . ?
F6 B2 1.399(4) . ?
F7 B2 1.388(5) . ?
F8 B2 1.389(5) . ?

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
N3 Pd1 N5 79.58(12) . . ?
N3 Pd1 N6 79.90(12) . . ?
N3 Pd1 N7 179.15(13) . . ?
N6 Pd1 N5 159.40(11) . . ?
N7 Pd1 N5 99.95(11) . . ?
N7 Pd1 N6 100.54(11) . . ?
N2 N1 C1 126.3(3) . . ?
N2 N1 C3 114.7(3) . . ?
C1 N1 C3 119.0(3) . . ?
C2 N2 N1 115.6(3) . . ?
N4 N3 Pd1 118.3(2) . . ?
C2 N3 Pd1 121.8(2) . . ?
C2 N3 N4 119.9(3) . . ?
N3 N4 C1 119.8(3) . . ?
N3 N4 C11 113.4(3) . . ?
C11 N4 C1 126.8(3) . . ?
C6 N5 Pd1 112.5(2) . . ?
C10 N5 Pd1 128.4(2) . . ?
C10 N5 C6 118.9(3) . . ?
C11 N6 Pd1 114.0(2) . . ?
C15 N6 Pd1 127.0(2) . . ?
C15 N6 C11 118.8(3) . . ?
C16 N7 Pd1 176.8(3) . . ?
O1 C1 N1 124.2(3) . . ?
O1 C1 N4 122.6(3) . . ?
N1 C1 N4 113.2(3) . . ?
N2 C2 N3 125.0(3) . . ?
N2 C2 C6 123.4(3) . . ?
N3 C2 C6 111.6(3) . . ?
N1 C3 H3 108.4 . . ?
N1 C3 C4 109.3(3) . . ?
N1 C3 C5 109.1(3) . . ?
C4 C3 H3 108.4 . . ?
C5 C3 H3 108.4 . . ?
C5 C3 C4 113.1(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C6 C2 114.2(3) . . ?
N5 C6 C7 122.9(3) . . ?
C7 C6 C2 122.9(3) . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
N5 C10 C9 121.1(3) . . ?
N5 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N6 C11 N4 113.6(3) . . ?
N6 C11 C12 122.8(3) . . ?
C12 C11 N4 123.6(3) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.7(3) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
N6 C15 C14 121.2(3) . . ?
N6 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N7 C16 C17 179.7(4) . . ?
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 . . ?
F1 B1 F2 109.9(3) . . ?
F1 B1 F3 110.0(3) . . ?
F1 B1 F4 109.5(3) . . ?
F2 B1 F3 109.0(3) . . ?
F2 B1 F4 109.6(3) . . ?
F3 B1 F4 108.8(3) . . ?
F6 B2 F5 109.3(3) . . ?
F7 B2 F5 109.7(3) . . ?
F7 B2 F6 109.5(3) . . ?
F7 B2 F8 109.5(3) . . ?
F8 B2 F5 108.9(3) . . ?
F8 B2 F6 110.0(3) . . ?

_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_rh182_sq
_database_code_depnum_ccdc_archive 'CCDC 1916349'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;Chemistry Department, University of British Columbia
Canada
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2016-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 N7 O Pd, B F4'
_chemical_formula_sum            'C17 H18 B F4 N7 O Pd'
_chemical_formula_weight         529.59
_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'
F F 0.0171 0.0103 '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'
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                   7.0857(4)
_cell_length_b                   14.7257(9)
_cell_length_c                   21.1621(13)
_cell_angle_alpha                82.339(3)
_cell_angle_beta                 82.935(3)
_cell_angle_gamma                77.558(3)
_cell_volume                     2126.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.8098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1240 before and 0.0369 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1263 before and 0.0393 after correction.
 The Ratio of minimum to maximum transmission is 0.84.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 51449 reflections, Rint = 0.0339
 (32008 with I > 3sig(I), Rint = 0.0296)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14498
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.949
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12555
_reflns_number_total             14498
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.119
_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     566
_refine_ls_number_reflns         14498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.064
_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)+(0.0466P)²+8.1160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5869(10) 0.4131(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C3(H3), C3'(H3')
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C7'(H7'), C8'(H8'), C9'(H9'), C10'(H10'), C12'(H12'), C13'(H13'), C14'(H14'),
 C15'(H15')
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C17(H17A,H17B,H17C), C4'(H4'A,H4'B,H4'C),
 C5'(H5'C,H5'A,H5'B), C17'(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6726(9) 0.0761(5) 0.2691(4) 0.0397(16) Uani 1 1 d . . . . .
C2 C 0.5644(8) 0.1909(4) 0.1622(3) 0.0326(14) Uani 1 1 d . . . . .
C3 C 0.7024(11) -0.0554(5) 0.2054(4) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.6851 -0.0904 0.2489 0.064 Uiso 1 1 calc R . . . .
C4 C 0.9126(12) -0.0803(6) 0.1819(5) 0.067(2) Uani 1 1 d . . . . .
H4A H 0.9434 -0.0337 0.1468 0.101 Uiso 1 1 calc GR . . . .
H4B H 0.9405 -0.1421 0.1665 0.101 Uiso 1 1 calc GR . . . .
H4C H 0.9916 -0.0814 0.2170 0.101 Uiso 1 1 calc GR . . . .
C5 C 0.5669(13) -0.0817(6) 0.1645(5) 0.070(3) Uani 1 1 d . . . . .
H5A H 0.4332 -0.0661 0.1842 0.105 Uiso 1 1 calc GR . . . .
H5B H 0.6025 -0.1490 0.1608 0.105 Uiso 1 1 calc GR . . . .
H5C H 0.5770 -0.0470 0.1217 0.105 Uiso 1 1 calc GR . . . .
C6 C 0.5072(8) 0.2617(5) 0.1082(3) 0.0315(14) Uani 1 1 d . . . . .
C7 C 0.4886(10) 0.2402(5) 0.0477(3) 0.0417(16) Uani 1 1 d . . . . .
H7 H 0.5210 0.1770 0.0384 0.050 Uiso 1 1 calc R . . . .
C8 C 0.4234(11) 0.3102(6) 0.0017(4) 0.0460(18) Uani 1 1 d . . . . .
H8 H 0.4109 0.2967 -0.0400 0.055 Uiso 1 1 calc R . . . .
C9 C 0.3743(10) 0.4046(5) 0.0176(3) 0.0393(16) Uani 1 1 d . . . . .
H9 H 0.3267 0.4548 -0.0132 0.047 Uiso 1 1 calc R . . . .
C10 C 0.3980(8) 0.4207(5) 0.0786(3) 0.0373(15) Uani 1 1 d . . . . .
H10 H 0.3656 0.4831 0.0895 0.045 Uiso 1 1 calc R . . . .
C11 C 0.6405(8) 0.2231(5) 0.3183(3) 0.0304(13) Uani 1 1 d . . . . .
C12 C 0.6923(8) 0.1849(5) 0.3805(3) 0.0413(17) Uani 1 1 d . . . . .
H12 H 0.7200 0.1191 0.3918 0.050 Uiso 1 1 calc R . . . .
C13 C 0.7018(9) 0.2441(6) 0.4240(3) 0.0417(18) Uani 1 1 d . . . . .
H13 H 0.7396 0.2189 0.4653 0.050 Uiso 1 1 calc R . . . .
C14 C 0.6569(8) 0.3413(6) 0.4088(3) 0.0370(16) Uani 1 1 d . . . . .
H14 H 0.6629 0.3827 0.4390 0.044 Uiso 1 1 calc R . . . .
C15 C 0.6042(8) 0.3742(5) 0.3487(3) 0.0361(15) Uani 1 1 d . . . . .
H15 H 0.5699 0.4400 0.3379 0.043 Uiso 1 1 calc R . . . .
C16 C 0.4635(10) 0.5770(5) 0.2052(3) 0.0331(14) Uani 1 1 d . . . . .
C17 C 0.4350(12) 0.6795(5) 0.1966(4) 0.0481(19) Uani 1 1 d . . . . .
H17A H 0.5486 0.6981 0.1713 0.072 Uiso 1 1 calc GR . . . .
H17B H 0.4182 0.7028 0.2386 0.072 Uiso 1 1 calc GR . . . .
H17C H 0.3191 0.7059 0.1742 0.072 Uiso 1 1 calc GR . . . .
N1 N 0.6473(8) 0.0469(4) 0.2134(3) 0.0407(13) Uani 1 1 d . . . . .
N2 N 0.6256(8) 0.1035(4) 0.1542(3) 0.0427(14) Uani 1 1 d . . . . .
N3 N 0.5176(7) 0.2266(3) 0.2199(2) 0.0278(11) Uani 1 1 d . . . . .
N4 N 0.6292(7) 0.1730(4) 0.2696(2) 0.0302(11) Uani 1 1 d . . . . .
N5 N 0.4659(6) 0.3507(4) 0.1234(2) 0.0291(11) Uani 1 1 d . . . . .
N6 N 0.5983(7) 0.3174(4) 0.3039(2) 0.0305(11) Uani 1 1 d . . . . .
N7 N 0.4885(8) 0.4988(4) 0.2105(3) 0.0332(12) Uani 1 1 d . . . . .
O1 O 0.7269(8) 0.0233(4) 0.3167(3) 0.0542(14) Uani 1 1 d . . . . .
Pd1 Pd 0.51327(6) 0.35782(3) 0.21525(2) 0.02657(11) Uani 1 1 d . . . . .
C1' C 0.1695(8) 0.0772(4) 0.2984(3) 0.0289(12) Uani 1 1 d . . . . .
C2' C 0.1813(7) 0.1928(4) 0.3883(3) 0.0263(12) Uani 1 1 d . . . . .
C3' C 0.2551(9) -0.0536(4) 0.3806(3) 0.0366(14) Uani 1 1 d . . . . .
H3' H 0.2996 -0.0877 0.3419 0.044 Uiso 1 1 calc R . . . .
C4' C 0.0739(9) -0.0848(5) 0.4129(3) 0.0383(14) Uani 1 1 d . . . . .
H4'A H 0.0295 -0.0535 0.4517 0.057 Uiso 1 1 calc GR . . . .
H4'B H 0.1027 -0.1527 0.4245 0.057 Uiso 1 1 calc GR . . . .
H4'C H -0.0280 -0.0684 0.3836 0.057 Uiso 1 1 calc GR . . . .
C5' C 0.4172(9) -0.0773(5) 0.4240(4) 0.0454(17) Uani 1 1 d . . . . .
H5'C H 0.3738 -0.0476 0.4636 0.068 Uiso 1 1 calc GR . . . .
H5'A H 0.5307 -0.0542 0.4022 0.068 Uiso 1 1 calc GR . . . .
H5'B H 0.4519 -0.1453 0.4345 0.068 Uiso 1 1 calc GR . . . .
C6' C 0.1788(7) 0.2631(4) 0.4313(3) 0.0261(12) Uani 1 1 d . . . . .
C7' C 0.2159(8) 0.2421(5) 0.4946(3) 0.0294(13) Uani 1 1 d . . . . .
H7' H 0.2326 0.1795 0.5144 0.035 Uiso 1 1 calc R . . . .
C8' C 0.2281(8) 0.3144(4) 0.5283(3) 0.0317(13) Uani 1 1 d . . . . .
H8' H 0.2546 0.3018 0.5719 0.038 Uiso 1 1 calc R . . . .
C9' C 0.2022(8) 0.4037(5) 0.4991(3) 0.0334(14) Uani 1 1 d . . . . .
H9' H 0.2129 0.4533 0.5220 0.040 Uiso 1 1 calc R . . . .
C10' C 0.1602(8) 0.4222(5) 0.4356(3) 0.0317(13) Uani 1 1 d . . . . .
H10' H 0.1402 0.4847 0.4155 0.038 Uiso 1 1 calc R . . . .
C11' C 0.0753(8) 0.2249(4) 0.2258(3) 0.0289(13) Uani 1 1 d . . . . .
C12' C 0.0573(8) 0.1851(5) 0.1711(3) 0.0338(14) Uani 1 1 d . . . . .
H12' H 0.0820 0.1192 0.1707 0.041 Uiso 1 1 calc R . . . .
C13' C 0.0019(9) 0.2456(6) 0.1172(3) 0.0406(17) Uani 1 1 d . . . . .
H13' H -0.0125 0.2209 0.0793 0.049 Uiso 1 1 calc R . . . .
C14' C -0.0329(8) 0.3432(6) 0.1187(3) 0.0400(17) Uani 1 1 d . . . . .
H14' H -0.0701 0.3850 0.0821 0.048 Uiso 1 1 calc R . . . .
C15' C -0.0119(8) 0.3760(5) 0.1741(3) 0.0338(14) Uani 1 1 d . . . . .
H15' H -0.0349 0.4418 0.1753 0.041 Uiso 1 1 calc R . . . .
C16' C -0.0523(9) 0.5788(5) 0.2861(3) 0.0346(15) Uani 1 1 d . . . . .
C17' C -0.1098(11) 0.6787(5) 0.2771(4) 0.0416(16) Uani 1 1 d . . . . .
H17D H -0.1065 0.7001 0.2312 0.062 Uiso 1 1 calc GR . . . .
H17E H -0.0203 0.7066 0.2965 0.062 Uiso 1 1 calc GR . . . .
H17F H -0.2418 0.6977 0.2975 0.062 Uiso 1 1 calc GR . . . .
N1' N 0.2167(7) 0.0476(3) 0.3593(2) 0.0314(11) Uani 1 1 d . . . . .
N2' N 0.1914(7) 0.1047(4) 0.4079(2) 0.0294(10) Uani 1 1 d . . . . .
N3' N 0.1931(7) 0.2282(3) 0.3249(2) 0.0258(10) Uani 1 1 d . . . . .
N4' N 0.1286(7) 0.1747(3) 0.2837(2) 0.0276(10) Uani 1 1 d . . . . .
N5' N 0.1477(6) 0.3531(4) 0.4029(2) 0.0274(10) Uani 1 1 d . . . . .
N6' N 0.0399(6) 0.3198(4) 0.2271(2) 0.0271(10) Uani 1 1 d . . . . .
N7' N -0.0048(7) 0.4988(4) 0.2930(3) 0.0335(12) Uani 1 1 d . . . . .
O1' O 0.1664(7) 0.0243(3) 0.2586(2) 0.0460(12) Uani 1 1 d . . . . .
Pd1' Pd 0.09049(6) 0.35950(3) 0.30960(2) 0.02617(11) Uani 1 1 d . . . . .
B1' B -0.0223(13) 0.6372(6) 0.0964(4) 0.0455(19) Uani 1 1 d . . . . .
F1' F -0.1536(8) 0.5755(4) 0.1063(3) 0.0844(17) Uani 1 1 d . . . . .
F2' F -0.1349(8) 0.7205(4) 0.1092(3) 0.0823(17) Uani 1 1 d . . . . .
F3' F 0.1125(8) 0.6065(4) 0.1412(3) 0.0779(18) Uani 1 1 d . . . . .
F4' F 0.0633(9) 0.6340(6) 0.0380(2) 0.105(2) Uani 1 1 d . . . . .
B1 B 0.3917(11) 0.6431(6) 0.3819(4) 0.0394(17) Uani 1 1 d . . . . .
F1 F 0.4317(7) 0.7261(3) 0.3507(2) 0.0579(12) Uani 1 1 d . . . . .
F2 F 0.5696(7) 0.5784(3) 0.3830(2) 0.0575(12) Uani 1 1 d . . . . .
F3 F 0.3083(7) 0.6523(4) 0.4428(2) 0.0691(14) Uani 1 1 d . . . . .
F4 F 0.2748(7) 0.6092(3) 0.3462(2) 0.0533(12) 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
C1 N1 1.351(9) . ?
C1 N4 1.395(8) . ?
C1 O1 1.235(8) . ?
C2 C6 1.473(9) . ?
C2 N2 1.293(8) . ?
C2 N3 1.369(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.493(11) . ?
C3 C5 1.509(11) . ?
C3 N1 1.499(9) . ?
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 1.387(9) . ?
C6 N5 1.353(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.365(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.432(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(10) . ?
C10 H10 0.9500 . ?
C10 N5 1.353(8) . ?
C11 C12 1.420(8) . ?
C11 N4 1.364(8) . ?
C11 N6 1.358(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(9) . ?
C15 H15 0.9500 . ?
C15 N6 1.356(8) . ?
C16 C17 1.468(9) . ?
C16 N7 1.119(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N1 N2 1.415(8) . ?
N3 N4 1.439(6) . ?
N3 Pd1 1.915(5) . ?
N5 Pd1 2.033(5) . ?
N6 Pd1 2.015(5) . ?
N7 Pd1 2.035(6) . ?
C1' N1' 1.363(8) . ?
C1' N4' 1.401(8) . ?
C1' O1' 1.227(7) . ?
C2' C6' 1.464(9) . ?
C2' N2' 1.297(7) . ?
C2' N3' 1.372(7) . ?
C3' H3' 1.0000 . ?
C3' C4' 1.511(9) . ?
C3' C5' 1.513(8) . ?
C3' N1' 1.476(8) . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
C5' H5'C 0.9800 . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C6' C7' 1.378(8) . ?
C6' N5' 1.364(8) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.382(9) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.362(9) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.389(9) . ?
C10' H10' 0.9500 . ?
C10' N5' 1.329(8) . ?
C11' C12' 1.396(9) . ?
C11' N4' 1.393(7) . ?
C11' N6' 1.369(8) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.391(9) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.409(11) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.361(10) . ?
C15' H15' 0.9500 . ?
C15' N6' 1.342(7) . ?
C16' C17' 1.432(9) . ?
C16' N7' 1.149(9) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
N1' N2' 1.383(7) . ?
N3' N4' 1.424(7) . ?
N3' Pd1' 1.912(5) . ?
N5' Pd1' 2.050(5) . ?
N6' Pd1' 2.009(5) . ?
N7' Pd1' 2.014(5) . ?
B1' F1' 1.414(11) . ?
B1' F2' 1.352(10) . ?
B1' F3' 1.390(9) . ?
B1' F4' 1.310(10) . ?
B1 F1 1.377(9) . ?
B1 F2 1.408(9) . ?
B1 F3 1.360(9) . ?
B1 F4 1.392(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N4 114.4(6) . . ?
O1 C1 N1 124.2(7) . . ?
O1 C1 N4 121.3(7) . . ?
N2 C2 C6 121.5(6) . . ?
N2 C2 N3 125.8(6) . . ?
N3 C2 C6 112.0(5) . . ?
C4 C3 H3 107.2 . . ?
C4 C3 C5 114.6(8) . . ?
C4 C3 N1 109.8(6) . . ?
C5 C3 H3 107.2 . . ?
N1 C3 H3 107.2 . . ?
N1 C3 C5 110.6(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 123.8(7) . . ?
N5 C6 C2 113.9(6) . . ?
N5 C6 C7 122.2(6) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(7) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(7) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(6) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 118.9 . . ?
N5 C10 C9 122.2(7) . . ?
N5 C10 H10 118.9 . . ?
N4 C11 C12 125.8(6) . . ?
N6 C11 C12 119.3(6) . . ?
N6 C11 N4 114.9(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(7) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(6) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 121.4 . . ?
C15 C14 C13 117.2(7) . . ?
C15 C14 H14 121.4 . . ?
C14 C15 H15 118.5 . . ?
N6 C15 C14 123.1(7) . . ?
N6 C15 H15 118.5 . . ?
N7 C16 C17 178.3(8) . . ?
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 . . ?
C1 N1 C3 119.4(6) . . ?
C1 N1 N2 125.8(5) . . ?
N2 N1 C3 112.4(6) . . ?
C2 N2 N1 111.7(6) . . ?
C2 N3 N4 113.2(5) . . ?
C2 N3 Pd1 114.2(4) . . ?
N4 N3 Pd1 112.4(4) . . ?
C1 N4 N3 116.7(5) . . ?
C11 N4 C1 128.0(5) . . ?
C11 N4 N3 113.6(5) . . ?
C6 N5 Pd1 112.2(4) . . ?
C10 N5 C6 118.7(6) . . ?
C10 N5 Pd1 129.1(5) . . ?
C11 N6 Pd1 113.3(4) . . ?
C15 N6 C11 120.1(5) . . ?
C15 N6 Pd1 126.5(4) . . ?
C16 N7 Pd1 174.8(6) . . ?
N3 Pd1 N5 80.7(2) . . ?
N3 Pd1 N6 80.7(2) . . ?
N3 Pd1 N7 176.1(2) . . ?
N5 Pd1 N7 98.3(2) . . ?
N6 Pd1 N5 160.0(2) . . ?
N6 Pd1 N7 100.7(2) . . ?
N1' C1' N4' 114.3(5) . . ?
O1' C1' N1' 123.9(6) . . ?
O1' C1' N4' 121.8(6) . . ?
N2' C2' C6' 123.2(5) . . ?
N2' C2' N3' 123.8(6) . . ?
N3' C2' C6' 112.7(5) . . ?
C4' C3' H3' 108.0 . . ?
C4' C3' C5' 111.5(6) . . ?
C5' C3' H3' 108.0 . . ?
N1' C3' H3' 108.0 . . ?
N1' C3' C4' 111.5(5) . . ?
N1' C3' C5' 109.5(5) . . ?
C3' C4' H4'A 109.5 . . ?
C3' C4' H4'B 109.5 . . ?
C3' C4' H4'C 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C3' C5' H5'C 109.5 . . ?
C3' C5' H5'A 109.5 . . ?
C3' C5' H5'B 109.5 . . ?
H5'C C5' H5'A 109.5 . . ?
H5'C C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C7' C6' C2' 124.0(6) . . ?
N5' C6' C2' 114.5(5) . . ?
N5' C6' C7' 121.3(6) . . ?
C6' C7' H7' 120.8 . . ?
C6' C7' C8' 118.3(6) . . ?
C8' C7' H7' 120.8 . . ?
C7' C8' H8' 120.0 . . ?
C9' C8' C7' 119.9(6) . . ?
C9' C8' H8' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C8' C9' C10' 119.9(6) . . ?
C10' C9' H9' 120.0 . . ?
C9' C10' H10' 119.8 . . ?
N5' C10' C9' 120.5(6) . . ?
N5' C10' H10' 119.8 . . ?
N4' C11' C12' 125.0(6) . . ?
N6' C11' C12' 121.8(5) . . ?
N6' C11' N4' 113.2(5) . . ?
C11' C12' H12' 121.2 . . ?
C13' C12' C11' 117.6(6) . . ?
C13' C12' H12' 121.2 . . ?
C12' C13' H13' 119.8 . . ?
C12' C13' C14' 120.3(6) . . ?
C14' C13' H13' 119.8 . . ?
C13' C14' H14' 120.9 . . ?
C15' C14' C13' 118.2(6) . . ?
C15' C14' H14' 120.9 . . ?
C14' C15' H15' 118.5 . . ?
N6' C15' C14' 123.0(7) . . ?
N6' C15' H15' 118.5 . . ?
N7' C16' C17' 179.4(9) . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C1' N1' C3' 118.8(5) . . ?
C1' N1' N2' 124.8(5) . . ?
N2' N1' C3' 115.0(5) . . ?
C2' N2' N1' 114.5(5) . . ?
C2' N3' N4' 114.2(4) . . ?
C2' N3' Pd1' 114.4(4) . . ?
N4' N3' Pd1' 113.2(3) . . ?
C1' N4' N3' 117.0(5) . . ?
C11' N4' C1' 127.2(5) . . ?
C11' N4' N3' 113.8(5) . . ?
C6' N5' Pd1' 111.2(4) . . ?
C10' N5' C6' 119.9(5) . . ?
C10' N5' Pd1' 128.9(4) . . ?
C11' N6' Pd1' 114.2(4) . . ?
C15' N6' C11' 119.0(6) . . ?
C15' N6' Pd1' 126.7(5) . . ?
C16' N7' Pd1' 176.1(6) . . ?
N3' Pd1' N5' 81.0(2) . . ?
N3' Pd1' N6' 80.7(2) . . ?
N3' Pd1' N7' 177.3(2) . . ?
N6' Pd1' N5' 160.7(2) . . ?
N6' Pd1' N7' 100.1(2) . . ?
N7' Pd1' N5' 98.4(2) . . ?
F2' B1' F1' 103.8(7) . . ?
F2' B1' F3' 110.3(7) . . ?
F3' B1' F1' 107.3(7) . . ?
F4' B1' F1' 108.4(8) . . ?
F4' B1' F2' 115.8(8) . . ?
F4' B1' F3' 110.7(7) . . ?
F1 B1 F2 106.8(6) . . ?
F1 B1 F4 109.3(6) . . ?
F3 B1 F1 112.2(7) . . ?
F3 B1 F2 109.9(6) . . ?
F3 B1 F4 111.2(6) . . ?
F4 B1 F2 107.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C2 -22.9(9) . . . . ?
C2 C6 C7 C8 176.1(6) . . . . ?
C2 C6 N5 C10 -175.2(5) . . . . ?
C2 C6 N5 Pd1 3.6(6) . . . . ?
C2 N3 N4 C1 -36.9(7) . . . . ?
C2 N3 N4 C11 156.7(5) . . . . ?
C3 N1 N2 C2 175.3(5) . . . . ?
C4 C3 N1 C1 -86.5(9) . . . . ?
C4 C3 N1 N2 76.6(8) . . . . ?
C5 C3 N1 C1 146.1(7) . . . . ?
C5 C3 N1 N2 -50.8(9) . . . . ?
C6 C2 N2 N1 -172.1(5) . . . . ?
C6 C2 N3 N4 -158.7(4) . . . . ?
C6 C2 N3 Pd1 -28.5(6) . . . . ?
C6 C7 C8 C9 -0.5(10) . . . . ?
C7 C6 N5 C10 2.3(8) . . . . ?
C7 C6 N5 Pd1 -178.9(5) . . . . ?
C7 C8 C9 C10 1.0(10) . . . . ?
C8 C9 C10 N5 0.1(9) . . . . ?
C9 C10 N5 C6 -1.7(8) . . . . ?
C9 C10 N5 Pd1 179.7(4) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C12 C11 N4 C1 -2.9(9) . . . . ?
C12 C11 N4 N3 161.7(5) . . . . ?
C12 C11 N6 C15 -0.6(8) . . . . ?
C12 C11 N6 Pd1 -176.6(4) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C13 C14 C15 N6 -1.6(8) . . . . ?
C14 C15 N6 C11 2.0(8) . . . . ?
C14 C15 N6 Pd1 177.5(4) . . . . ?
N1 C1 N4 C11 -179.9(5) . . . . ?
N1 C1 N4 N3 16.0(8) . . . . ?
N2 C2 C6 C7 9.1(9) . . . . ?
N2 C2 C6 N5 -173.5(5) . . . . ?
N2 C2 N3 N4 30.7(8) . . . . ?
N2 C2 N3 Pd1 160.9(5) . . . . ?
N3 C2 C6 C7 -162.0(6) . . . . ?
N3 C2 C6 N5 15.5(7) . . . . ?
N3 C2 N2 N1 -2.4(9) . . . . ?
N4 C1 N1 C3 175.8(6) . . . . ?
N4 C1 N1 N2 15.1(9) . . . . ?
N4 C11 C12 C13 178.5(5) . . . . ?
N4 C11 N6 C15 179.8(5) . . . . ?
N4 C11 N6 Pd1 3.7(6) . . . . ?
N5 C6 C7 C8 -1.2(9) . . . . ?
N6 C11 C12 C13 -1.2(8) . . . . ?
N6 C11 N4 C1 176.8(5) . . . . ?
N6 C11 N4 N3 -18.7(6) . . . . ?
O1 C1 N1 C3 -5.2(10) . . . . ?
O1 C1 N1 N2 -165.8(6) . . . . ?
O1 C1 N4 C11 1.0(10) . . . . ?
O1 C1 N4 N3 -163.1(6) . . . . ?
Pd1 N3 N4 C1 -168.1(4) . . . . ?
Pd1 N3 N4 C11 25.6(5) . . . . ?
C1' N1' N2' C2' -22.3(7) . . . . ?
C2' C6' C7' C8' 173.6(5) . . . . ?
C2' C6' N5' C10' -173.8(5) . . . . ?
C2' C6' N5' Pd1' 5.0(5) . . . . ?
C2' N3' N4' C1' -36.3(7) . . . . ?
C2' N3' N4' C11' 158.4(5) . . . . ?
C3' N1' N2' C2' 172.0(5) . . . . ?
C4' C3' N1' C1' -92.9(7) . . . . ?
C4' C3' N1' N2' 73.7(7) . . . . ?
C5' C3' N1' C1' 143.2(6) . . . . ?
C5' C3' N1' N2' -50.2(7) . . . . ?
C6' C2' N2' N1' -172.2(5) . . . . ?
C6' C2' N3' N4' -159.0(4) . . . . ?
C6' C2' N3' Pd1' -26.4(5) . . . . ?
C6' C7' C8' C9' 0.5(8) . . . . ?
C7' C6' N5' C10' 2.6(7) . . . . ?
C7' C6' N5' Pd1' -178.6(4) . . . . ?
C7' C8' C9' C10' 1.1(9) . . . . ?
C8' C9' C10' N5' -1.0(9) . . . . ?
C9' C10' N5' C6' -0.9(8) . . . . ?
C9' C10' N5' Pd1' -179.5(4) . . . . ?
C11' C12' C13' C14' 0.4(9) . . . . ?
C12' C11' N4' C1' -1.4(9) . . . . ?
C12' C11' N4' N3' 162.0(5) . . . . ?
C12' C11' N6' C15' -0.6(8) . . . . ?
C12' C11' N6' Pd1' -176.7(4) . . . . ?
C12' C13' C14' C15' -0.4(9) . . . . ?
C13' C14' C15' N6' -0.2(8) . . . . ?
C14' C15' N6' C11' 0.6(8) . . . . ?
C14' C15' N6' Pd1' 176.2(4) . . . . ?
N1' C1' N4' C11' -179.6(5) . . . . ?
N1' C1' N4' N3' 17.5(7) . . . . ?
N2' C2' C6' C7' 10.2(8) . . . . ?
N2' C2' C6' N5' -173.6(5) . . . . ?
N2' C2' N3' N4' 27.7(7) . . . . ?
N2' C2' N3' Pd1' 160.3(4) . . . . ?
N3' C2' C6' C7' -163.2(5) . . . . ?
N3' C2' C6' N5' 13.0(6) . . . . ?
N3' C2' N2' N1' 0.4(8) . . . . ?
N4' C1' N1' C3' 177.7(5) . . . . ?
N4' C1' N1' N2' 12.5(8) . . . . ?
N4' C11' C12' C13' 179.8(5) . . . . ?
N4' C11' N6' C15' 179.7(5) . . . . ?
N4' C11' N6' Pd1' 3.6(6) . . . . ?
N5' C6' C7' C8' -2.3(8) . . . . ?
N6' C11' C12' C13' 0.1(8) . . . . ?
N6' C11' N4' C1' 178.3(5) . . . . ?
N6' C11' N4' N3' -18.3(6) . . . . ?
O1' C1' N1' C3' -3.8(8) . . . . ?
O1' C1' N1' N2' -169.1(5) . . . . ?
O1' C1' N4' C11' 1.9(9) . . . . ?
O1' C1' N4' N3' -161.0(5) . . . . ?
Pd1' N3' N4' C1' -169.5(4) . . . . ?
Pd1' N3' N4' C11' 25.2(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5869(10)
2 0.4131(10)

####################################################################### 
# 
# 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_rh169
_database_code_depnum_ccdc_archive 'CCDC 1916348'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;Chemistry Department, University of British Columbia
Canada
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2015-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 Cl N6 O Pd'
_chemical_formula_sum            'C15 H15 Cl N6 O Pd'
_chemical_formula_weight         437.18
_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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7021(4)
_cell_length_b                   17.8213(9)
_cell_length_c                   10.2618(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.0610(10)
_cell_angle_gamma                90
_cell_volume                     1582.53(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.089
_cell_measurement_theta_min      2.285
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0461 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.9186.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19349
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.089
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3894
_reflns_number_total             4631
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.784
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      0.927
_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)+(0.0348P)²+2.7641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4178(3) 0.38267(13) 0.5922(2) 0.0114(4) Uani 1 1 d . . . . .
C2 C 0.3468(2) 0.52796(13) 0.6432(2) 0.0106(4) Uani 1 1 d . . . . .
C3 C 0.5349(3) 0.37464(13) 0.8192(2) 0.0128(4) Uani 1 1 d . . . . .
H3 H 0.5656 0.3248 0.7855 0.015 Uiso 1 1 calc R . . . .
C4 C 0.4144(3) 0.36068(15) 0.9140(2) 0.0169(5) Uani 1 1 d . . . . .
H4A H 0.3908 0.4080 0.9564 0.025 Uiso 1 1 calc GR . . . .
H4B H 0.4548 0.3244 0.9807 0.025 Uiso 1 1 calc GR . . . .
H4C H 0.3200 0.3407 0.8657 0.025 Uiso 1 1 calc GR . . . .
C5 C 0.6799(3) 0.41204(16) 0.8853(2) 0.0201(5) Uani 1 1 d . . . . .
H5A H 0.7532 0.4204 0.8205 0.030 Uiso 1 1 calc GR . . . .
H5B H 0.7274 0.3795 0.9553 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.6525 0.4602 0.9226 0.030 Uiso 1 1 calc GR . . . .
C6 C 0.2790(3) 0.60195(13) 0.6629(2) 0.0115(4) Uani 1 1 d . . . . .
C7 C 0.3222(3) 0.64745(14) 0.7705(2) 0.0153(4) Uani 1 1 d . . . . .
H7 H 0.4020 0.6322 0.8355 0.018 Uiso 1 1 calc R . . . .
C8 C 0.2472(3) 0.71541(14) 0.7815(3) 0.0194(5) Uani 1 1 d . . . . .
H8 H 0.2750 0.7474 0.8543 0.023 Uiso 1 1 calc R . . . .
C9 C 0.1309(3) 0.73628(14) 0.6850(3) 0.0191(5) Uani 1 1 d . . . . .
H9 H 0.0772 0.7823 0.6918 0.023 Uiso 1 1 calc R . . . .
C10 C 0.0942(3) 0.68904(14) 0.5787(3) 0.0169(5) Uani 1 1 d . . . . .
H10 H 0.0154 0.7035 0.5123 0.020 Uiso 1 1 calc R . . . .
C11 C 0.2656(3) 0.40172(13) 0.3765(2) 0.0117(4) Uani 1 1 d . . . . .
C12 C 0.3010(3) 0.33492(14) 0.3142(2) 0.0149(4) Uani 1 1 d . . . . .
H12 H 0.3778 0.3019 0.3540 0.018 Uiso 1 1 calc R . . . .
C13 C 0.2220(3) 0.31792(15) 0.1938(2) 0.0183(5) Uani 1 1 d . . . . .
H13 H 0.2432 0.2725 0.1505 0.022 Uiso 1 1 calc R . . . .
C14 C 0.1109(3) 0.36770(15) 0.1357(2) 0.0191(5) Uani 1 1 d . . . . .
H14 H 0.0572 0.3570 0.0524 0.023 Uiso 1 1 calc R . . . .
C15 C 0.0808(3) 0.43228(15) 0.2013(2) 0.0158(5) Uani 1 1 d . . . . .
H15 H 0.0055 0.4662 0.1619 0.019 Uiso 1 1 calc R . . . .
Cl1 Cl -0.07211(6) 0.60156(3) 0.29726(6) 0.01744(12) Uani 1 1 d . . . . .
N1 N 0.4693(2) 0.41955(11) 0.70585(18) 0.0115(4) Uani 1 1 d . . . . .
N2 N 0.4216(2) 0.49141(11) 0.73941(19) 0.0123(4) Uani 1 1 d . . . . .
N3 N 0.3227(2) 0.50512(11) 0.51458(18) 0.0107(4) Uani 1 1 d . . . . .
N4 N 0.3399(2) 0.42699(11) 0.49512(19) 0.0116(4) Uani 1 1 d . . . . .
N5 N 0.1676(2) 0.62327(11) 0.56749(19) 0.0120(4) Uani 1 1 d . . . . .
N6 N 0.1548(2) 0.44930(11) 0.32048(19) 0.0122(4) Uani 1 1 d . . . . .
O1 O 0.4426(2) 0.31552(11) 0.57467(19) 0.0230(4) Uani 1 1 d . . . . .
Pd1 Pd 0.13542(2) 0.54528(2) 0.42217(2) 0.00994(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
C1 N1 1.373(3) . ?
C1 N4 1.390(3) . ?
C1 O1 1.232(3) . ?
C2 C6 1.467(3) . ?
C2 N2 1.299(3) . ?
C2 N3 1.376(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.524(3) . ?
C3 C5 1.522(3) . ?
C3 N1 1.476(3) . ?
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 1.389(3) . ?
C6 N5 1.358(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 N5 1.345(3) . ?
C11 C12 1.401(3) . ?
C11 N4 1.391(3) . ?
C11 N6 1.365(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(4) . ?
C15 H15 0.9500 . ?
C15 N6 1.355(3) . ?
Cl1 Pd1 2.3284(6) . ?
N1 N2 1.400(3) . ?
N3 N4 1.417(3) . ?
N3 Pd1 1.9345(19) . ?
N5 Pd1 2.036(2) . ?
N6 Pd1 2.020(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
N1 C1 N4 115.3(2) . . ?
O1 C1 N1 122.9(2) . . ?
O1 C1 N4 121.8(2) . . ?
N2 C2 C6 121.5(2) . . ?
N2 C2 N3 126.4(2) . . ?
N3 C2 C6 112.05(19) . . ?
C4 C3 H3 107.7 . . ?
C5 C3 H3 107.7 . . ?
C5 C3 C4 112.4(2) . . ?
N1 C3 H3 107.7 . . ?
N1 C3 C4 110.90(19) . . ?
N1 C3 C5 110.29(19) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 123.7(2) . . ?
N5 C6 C2 114.8(2) . . ?
N5 C6 C7 121.5(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.2 . . ?
N5 C10 C9 121.6(2) . . ?
N5 C10 H10 119.2 . . ?
N4 C11 C12 124.8(2) . . ?
N6 C11 C12 121.0(2) . . ?
N6 C11 N4 114.2(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 118.9 . . ?
N6 C15 C14 122.2(2) . . ?
N6 C15 H15 118.9 . . ?
C1 N1 C3 118.33(19) . . ?
C1 N1 N2 124.64(18) . . ?
N2 N1 C3 113.70(17) . . ?
C2 N2 N1 114.18(19) . . ?
C2 N3 N4 114.72(18) . . ?
C2 N3 Pd1 113.31(15) . . ?
N4 N3 Pd1 112.99(13) . . ?
C1 N4 C11 126.1(2) . . ?
C1 N4 N3 120.55(18) . . ?
C11 N4 N3 113.27(18) . . ?
C6 N5 Pd1 111.70(15) . . ?
C10 N5 C6 119.4(2) . . ?
C10 N5 Pd1 128.87(17) . . ?
C11 N6 Pd1 113.71(15) . . ?
C15 N6 C11 119.3(2) . . ?
C15 N6 Pd1 126.74(17) . . ?
N3 Pd1 Cl1 173.54(6) . . ?
N3 Pd1 N5 81.37(8) . . ?
N3 Pd1 N6 80.09(8) . . ?
N5 Pd1 Cl1 98.50(6) . . ?
N6 Pd1 Cl1 100.52(6) . . ?
N6 Pd1 N5 160.71(8) . . ?

_shelx_SHELXL_version_number     2014/7
_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_rh188
_database_code_depnum_ccdc_archive 'CCDC 1916350'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;Chemistry Department, University of British Columbia
Canada
;
_audit_update_record             
;
2019-05-15 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2016-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H15 Cl N6 O Pd, B F4'
_chemical_formula_sum            'C15 H15 B Cl F4 N6 O Pd'
_chemical_formula_weight         523.99
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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                   8.6741(4)
_cell_length_b                   15.7852(8)
_cell_length_c                   14.5177(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.721(3)
_cell_angle_gamma                90
_cell_volume                     1953.10(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9269
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.978
_cell_measurement_theta_min      2.546
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_correction_T_min  0.7957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1338 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.8141.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24257
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.060
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4622
_reflns_number_total             5692
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+1.3650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.38123(2) 0.58011(2) 0.51717(2) 0.01985(7) Uani 1 1 d . . . . .
Cl1 Cl 0.28534(8) 0.58727(5) 0.35865(5) 0.02714(15) Uani 1 1 d . . . . .
O1 O 0.4336(3) 0.45475(15) 0.84808(16) 0.0371(5) Uani 1 1 d . . . . .
N1 N 0.5882(3) 0.56841(14) 0.82924(16) 0.0223(5) Uani 1 1 d . . . . .
N2 N 0.6400(3) 0.63024(15) 0.77676(17) 0.0244(5) Uani 1 1 d . . . . .
N3 N 0.4637(3) 0.57466(13) 0.64934(16) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.4135(3) 0.51272(14) 0.70097(16) 0.0209(4) Uani 1 1 d . . . . .
N5 N 0.5334(3) 0.68076(15) 0.52965(16) 0.0220(5) Uani 1 1 d . . . . .
N6 N 0.2597(3) 0.47979(14) 0.55515(16) 0.0207(4) Uani 1 1 d . . . . .
C1 C 0.4753(3) 0.50790(17) 0.79717(19) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.5737(3) 0.62957(17) 0.68712(19) 0.0212(5) Uani 1 1 d . . . . .
C3 C 0.6575(4) 0.57249(19) 0.9308(2) 0.0307(7) Uani 1 1 d . . . . .
H3 H 0.6041 0.5295 0.9646 0.037 Uiso 1 1 calc R . . . .
C4 C 0.8321(4) 0.5496(3) 0.9434(3) 0.0556(12) Uani 1 1 d . . . . .
H4A H 0.8437 0.4960 0.9115 0.083 Uiso 1 1 calc GR . . . .
H4B H 0.8760 0.5438 1.0104 0.083 Uiso 1 1 calc GR . . . .
H4C H 0.8880 0.5945 0.9165 0.083 Uiso 1 1 calc GR . . . .
C5 C 0.6306(4) 0.6597(2) 0.9690(2) 0.0372(8) Uani 1 1 d . . . . .
H5A H 0.6865 0.7022 0.9386 0.056 Uiso 1 1 calc GR . . . .
H5B H 0.6699 0.6607 1.0368 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.5181 0.6725 0.9563 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.6126(3) 0.69190(18) 0.61929(19) 0.0227(5) Uani 1 1 d . . . . .
C7 C 0.7229(3) 0.75450(18) 0.6440(2) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.7766 0.7603 0.7069 0.029 Uiso 1 1 calc R . . . .
C8 C 0.7538(4) 0.80915(19) 0.5742(2) 0.0286(6) Uani 1 1 d . . . . .
H8 H 0.8296 0.8529 0.5887 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6720(4) 0.7986(2) 0.4830(2) 0.0286(6) Uani 1 1 d . . . . .
H9 H 0.6911 0.8356 0.4347 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5631(3) 0.73445(18) 0.4629(2) 0.0241(6) Uani 1 1 d . . . . .
H10 H 0.5076 0.7279 0.4004 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2958(3) 0.45996(17) 0.64835(19) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.2218(3) 0.39508(18) 0.6873(2) 0.0251(6) Uani 1 1 d . . . . .
H12 H 0.2497 0.3818 0.7520 0.030 Uiso 1 1 calc R . . . .
C13 C 0.1057(3) 0.35003(18) 0.6287(2) 0.0265(6) Uani 1 1 d . . . . .
H13 H 0.0521 0.3055 0.6536 0.032 Uiso 1 1 calc R . . . .
C14 C 0.0675(3) 0.36956(18) 0.5340(2) 0.0250(6) Uani 1 1 d . . . . .
H14 H -0.0119 0.3388 0.4937 0.030 Uiso 1 1 calc R . . . .
C15 C 0.1469(3) 0.43450(17) 0.4993(2) 0.0237(6) Uani 1 1 d . . . . .
H15 H 0.1216 0.4477 0.4344 0.028 Uiso 1 1 calc R . . . .
F1 F 0.1028(3) 0.61055(15) 0.67380(16) 0.0529(6) Uani 1 1 d . . . . .
F2 F 0.2899(2) 0.65398(13) 0.79456(12) 0.0363(4) Uani 1 1 d . . . . .
F3 F 0.2442(3) 0.72906(15) 0.66005(18) 0.0658(7) Uani 1 1 d . . . . .
F4 F 0.0641(2) 0.73050(14) 0.75474(14) 0.0448(5) Uani 1 1 d . . . . .
B1 B 0.1745(4) 0.6816(2) 0.7203(2) 0.0313(8) 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 Cl1 2.2997(7) . ?
Pd1 N3 1.921(2) . ?
Pd1 N5 2.052(2) . ?
Pd1 N6 2.034(2) . ?
O1 C1 1.217(3) . ?
N1 N2 1.365(3) . ?
N1 C1 1.385(3) . ?
N1 C3 1.487(4) . ?
N2 C2 1.322(4) . ?
N3 N4 1.352(3) . ?
N3 C2 1.329(3) . ?
N4 C1 1.402(3) . ?
N4 C11 1.424(3) . ?
N5 C6 1.365(4) . ?
N5 C10 1.348(3) . ?
N6 C11 1.367(3) . ?
N6 C15 1.353(3) . ?
C2 C6 1.475(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.534(5) . ?
C3 C5 1.518(5) . ?
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 1.376(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9500 . ?
F1 B1 1.395(4) . ?
F2 B1 1.398(4) . ?
F3 B1 1.374(5) . ?
F4 B1 1.393(4) . ?

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
N3 Pd1 Cl1 179.31(7) . . ?
N3 Pd1 N5 80.36(9) . . ?
N3 Pd1 N6 79.04(9) . . ?
N5 Pd1 Cl1 99.05(7) . . ?
N6 Pd1 Cl1 101.55(7) . . ?
N6 Pd1 N5 159.39(9) . . ?
N2 N1 C1 126.2(2) . . ?
N2 N1 C3 114.1(2) . . ?
C1 N1 C3 119.6(2) . . ?
C2 N2 N1 114.6(2) . . ?
N4 N3 Pd1 119.18(17) . . ?
C2 N3 Pd1 119.22(18) . . ?
C2 N3 N4 121.5(2) . . ?
N3 N4 C1 119.2(2) . . ?
N3 N4 C11 113.5(2) . . ?
C1 N4 C11 127.3(2) . . ?
C6 N5 Pd1 112.67(18) . . ?
C10 N5 Pd1 129.0(2) . . ?
C10 N5 C6 118.3(2) . . ?
C11 N6 Pd1 114.31(18) . . ?
C15 N6 Pd1 127.04(19) . . ?
C15 N6 C11 118.6(2) . . ?
O1 C1 N1 122.9(3) . . ?
O1 C1 N4 122.7(3) . . ?
N1 C1 N4 114.4(2) . . ?
N2 C2 N3 124.0(3) . . ?
N2 C2 C6 122.7(2) . . ?
N3 C2 C6 113.3(2) . . ?
N1 C3 H3 108.6 . . ?
N1 C3 C4 108.4(3) . . ?
N1 C3 C5 109.9(2) . . ?
C4 C3 H3 108.6 . . ?
C5 C3 H3 108.6 . . ?
C5 C3 C4 112.6(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C6 C2 114.4(2) . . ?
N5 C6 C7 122.9(3) . . ?
C7 C6 C2 122.7(3) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.3(3) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
N5 C10 C9 121.7(3) . . ?
N5 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N6 C11 N4 114.0(2) . . ?
N6 C11 C12 122.4(2) . . ?
C12 C11 N4 123.7(2) . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 117.9(3) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
N6 C15 C14 121.9(3) . . ?
N6 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
F1 B1 F2 108.2(3) . . ?
F3 B1 F1 109.9(3) . . ?
F3 B1 F2 108.9(3) . . ?
F3 B1 F4 109.9(3) . . ?
F4 B1 F1 110.2(3) . . ?
F4 B1 F2 109.7(3) . . ?

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