# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_david93_0m-mon
_audit_block_doi                 10.5517/cc146bd2
_database_code_depnum_ccdc_archive 'CCDC 1048773'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_audit_creation_date             2014-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H38 N2 O Pd, C4 H8 O2'
_chemical_formula_sum            'C47 H46 N2 O3 Pd'
_chemical_formula_weight         793.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.469(3)
_cell_length_b                   12.2196(16)
_cell_length_c                   16.391(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.099(3)
_cell_angle_gamma                90.00
_cell_volume                     3813.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.19
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  0.7421
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1204 before and 0.1002 after correction.
The Ratio of minimum to maximum transmission is 0.7991.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58787
_diffrn_reflns_theta_full        66.94
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6622
_reflns_number_total             6652
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+3.5330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C31(H31), C34(H34), C20(H20), C28(H28), C1(H1), C27(H27), C14(H14),
 C25(H25), C2(H2), C32(H32), C22(H22), C13(H13), C3(H3), C9(H9), C4(H4),
 C15(H15), C21(H21), C8(H8), C7(H7)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C44(H44A,
 H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd1 Pd 0.362839(7) 0.738435(13) 0.160146(8) 0.01255(8) Uani 1 d . . .
N2 N 0.29877(10) 0.72440(15) 0.24773(12) 0.0151(4) Uani 1 d . . .
C11 C 0.42970(13) 0.74050(17) 0.08606(15) 0.0167(5) Uani 1 d . . .
O1 O 0.40307(7) 0.56109(12) 0.02406(9) 0.0211(3) Uani 1 d . . .
N1 N 0.42212(9) 0.88118(15) 0.20723(11) 0.0180(4) Uani 1 d . . .
C23 C 0.32982(13) 0.73645(17) 0.32919(14) 0.0177(5) Uani 1 d . . .
H23 H 0.3797 0.7384 0.3437 0.021 Uiso 1 calc . . R
C29 C 0.10163(11) 0.80562(17) 0.05673(12) 0.0150(4) Uani 1 d . . .
C24 C 0.17407(10) 0.79781(17) 0.08621(12) 0.0132(4) Uani 1 d . . .
C10 C 0.44144(10) 0.65672(18) 0.03396(12) 0.0171(4) Uani 1 d . . .
C19 C 0.22859(11) 0.71526(17) 0.22730(12) 0.0138(4) Uani 1 d . . .
C17 C 0.30669(10) 0.62446(16) 0.09000(11) 0.0137(4) Uani 1 d . . .
C31 C -0.00304(11) 0.6818(2) 0.07692(13) 0.0207(5) Uani 1 d . . .
H31 H -0.0388 0.7257 0.0444 0.025 Uiso 1 calc . . R
C34 C 0.10161(11) 0.55093(18) 0.17219(12) 0.0179(4) Uani 1 d . . .
H34 H 0.1376 0.5071 0.2044 0.022 Uiso 1 calc . . R
C20 C 0.18849(12) 0.72995(17) 0.28779(14) 0.0175(5) Uani 1 d . . .
H20 H 0.1387 0.7283 0.2720 0.021 Uiso 1 calc . . R
C35 C 0.11893(10) 0.64524(17) 0.13445(12) 0.0149(4) Uani 1 d . . .
C28 C 0.07387(11) 0.89370(19) 0.00755(13) 0.0209(4) Uani 1 d . . .
H28 H 0.0247 0.8990 -0.0139 0.025 Uiso 1 calc . . R
C30 C 0.06720(11) 0.71121(18) 0.08733(12) 0.0158(4) Uani 1 d . . .
C12 C 0.33408(10) 0.55690(17) 0.03595(12) 0.0161(4) Uani 1 d . . .
C18 C 0.19279(10) 0.69052(17) 0.13628(12) 0.0130(4) Uani 1 d . . .
C1 C 0.41152(11) 0.95073(19) 0.26731(13) 0.0210(4) Uani 1 d . . .
H1 H 0.3797 0.9297 0.3012 0.025 Uiso 1 calc . . R
C27 C 0.11906(12) 0.97420(18) -0.00996(14) 0.0221(5) Uani 1 d . . .
H27 H 0.1001 1.0345 -0.0439 0.027 Uiso 1 calc . . R
C14 C 0.22519(12) 0.46614(17) -0.01327(13) 0.0193(4) Uani 1 d . . .
H14 H 0.1978 0.4120 -0.0468 0.023 Uiso 1 calc . . R
C26 C 0.19176(12) 0.96923(18) 0.02079(13) 0.0187(4) Uani 1 d . . .
C25 C 0.21859(11) 0.87853(17) 0.06909(12) 0.0152(4) Uani 1 d . . .
H25 H 0.2677 0.8724 0.0902 0.018 Uiso 1 calc . . R
C5 C 0.46727(10) 0.91168(19) 0.15808(13) 0.0200(4) Uani 1 d . . .
C2 C 0.44468(12) 1.0511(2) 0.28213(14) 0.0263(5) Uani 1 d . . .
H2 H 0.4366 1.0974 0.3258 0.032 Uiso 1 calc . . R
C32 C -0.01988(11) 0.5871(2) 0.11492(13) 0.0221(5) Uani 1 d . . .
H32 H -0.0679 0.5670 0.1080 0.026 Uiso 1 calc . . R
C22 C 0.29345(13) 0.74604(17) 0.39217(15) 0.0193(5) Uani 1 d . . .
H22 H 0.3174 0.7520 0.4488 0.023 Uiso 1 calc . . R
C13 C 0.29567(12) 0.47637(17) -0.01381(13) 0.0198(4) Uani 1 d . . .
H13 H 0.3174 0.4297 -0.0473 0.024 Uiso 1 calc . . R
C6 C 0.47621(11) 0.83067(19) 0.09498(13) 0.0203(4) Uani 1 d . . .
C33 C 0.03135(11) 0.51990(19) 0.16319(12) 0.0206(5) Uani 1 d . . .
C3 C 0.48995(13) 1.0823(2) 0.23152(15) 0.0305(5) Uani 1 d . . .
H3 H 0.5131 1.1511 0.2396 0.037 Uiso 1 calc . . R
C9 C 0.49499(11) 0.6609(2) -0.01073(14) 0.0226(5) Uani 1 d . . .
H9 H 0.5015 0.6019 -0.0461 0.027 Uiso 1 calc . . R
C4 C 0.50133(12) 1.0129(2) 0.16930(15) 0.0278(5) Uani 1 d . . .
H4 H 0.5322 1.0339 0.1342 0.033 Uiso 1 calc . . R
C36 C 0.24028(12) 1.05938(19) -0.00036(15) 0.0246(5) Uani 1 d . . .
C15 C 0.19430(11) 0.53446(17) 0.03594(13) 0.0165(4) Uani 1 d . . .
H15 H 0.1454 0.5282 0.0343 0.020 Uiso 1 calc . . R
C21 C 0.22043(14) 0.74681(17) 0.37038(15) 0.0196(5) Uani 1 d . . .
H21 H 0.1932 0.7587 0.4113 0.024 Uiso 1 calc . . R
C16 C 0.23384(11) 0.61272(16) 0.08818(12) 0.0133(4) Uani 1 d . . .
C8 C 0.53844(16) 0.7512(2) -0.00327(19) 0.0312(6) Uani 1 d . . .
H8 H 0.5746 0.7550 -0.0341 0.037 Uiso 1 calc . . R
C40 C 0.00936(12) 0.4168(2) 0.20433(14) 0.0258(5) Uani 1 d . . .
C7 C 0.52930(12) 0.8369(2) 0.04946(15) 0.0299(5) Uani 1 d . . .
H7 H 0.5590 0.8993 0.0545 0.036 Uiso 1 calc . . R
C43 C -0.03230(16) 0.3417(2) 0.13804(16) 0.0412(7) Uani 1 d . . .
H43A H -0.0756 0.3786 0.1102 0.062 Uiso 1 calc . . GR
H43B H -0.0441 0.2742 0.1643 0.062 Uiso 1 calc . . GR
H43C H -0.0040 0.3240 0.0969 0.062 Uiso 1 calc . . GR
C37 C 0.31279(14) 1.0558(3) 0.0574(2) 0.0494(8) Uani 1 d . . .
H37A H 0.3079 1.0648 0.1153 0.074 Uiso 1 calc . . GR
H37B H 0.3419 1.1151 0.0427 0.074 Uiso 1 calc . . GR
H37C H 0.3351 0.9853 0.0512 0.074 Uiso 1 calc . . GR
C39 C 0.20848(15) 1.1725(2) 0.00474(19) 0.0365(6) Uani 1 d . . .
H39A H 0.1641 1.1779 -0.0363 0.055 Uiso 1 calc . . GR
H39B H 0.2412 1.2284 -0.0070 0.055 Uiso 1 calc . . GR
H39C H 0.1997 1.1839 0.0609 0.055 Uiso 1 calc . . GR
C38 C 0.25048(17) 1.0427(2) -0.09044(19) 0.0436(7) Uani 1 d . . .
H38A H 0.2766 0.9748 -0.0935 0.065 Uiso 1 calc . . GR
H38B H 0.2768 1.1046 -0.1064 0.065 Uiso 1 calc . . GR
H38C H 0.2045 1.0382 -0.1285 0.065 Uiso 1 calc . . GR
C42 C -0.0358(2) 0.4488(3) 0.26631(19) 0.0545(9) Uani 1 d . . .
H42A H -0.0089 0.4973 0.3090 0.082 Uiso 1 calc . . GR
H42B H -0.0494 0.3828 0.2930 0.082 Uiso 1 calc . . GR
H42C H -0.0781 0.4868 0.2368 0.082 Uiso 1 calc . . GR
C41 C 0.07242(16) 0.3525(3) 0.2523(2) 0.0616(10) Uani 1 d . . .
H41A H 0.1017 0.3288 0.2137 0.092 Uiso 1 calc . . GR
H41B H 0.0558 0.2882 0.2783 0.092 Uiso 1 calc . . GR
H41C H 0.1001 0.3992 0.2956 0.092 Uiso 1 calc . . GR
O2 O 0.31714(15) 0.2084(2) 0.33120(15) 0.0617(6) Uani 1 d . . .
O3 O 0.25851(15) 0.2823(3) 0.21422(18) 0.0728(8) Uani 1 d . . .
C47 C 0.37086(17) 0.3369(3) 0.1835(2) 0.0467(7) Uani 1 d . . .
H47A H 0.3544 0.3140 0.1254 0.070 Uiso 1 calc . . GR
H47B H 0.3957 0.2760 0.2159 0.070 Uiso 1 calc . . GR
H47C H 0.4028 0.3992 0.1857 0.070 Uiso 1 calc . . GR
C45 C 0.26980(17) 0.2041(3) 0.27079(19) 0.0467(7) Uani 1 d . . .
C46 C 0.3109(2) 0.3687(3) 0.2187(2) 0.0658(11) Uani 1 d . . .
H46A H 0.3279 0.3897 0.2778 0.079 Uiso 1 calc . . R
H46B H 0.2883 0.4338 0.1884 0.079 Uiso 1 calc . . R
C44 C 0.2143(2) 0.1190(5) 0.2580(2) 0.0781(14) Uani 1 d . . .
H44A H 0.2354 0.0479 0.2763 0.117 Uiso 1 calc . . GR
H44B H 0.1918 0.1153 0.1987 0.117 Uiso 1 calc . . GR
H44C H 0.1791 0.1375 0.2907 0.117 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.0968(19) . ?
Pd1 C11 1.958(2) . ?
Pd1 N1 2.1441(18) . ?
Pd1 C17 1.982(2) . ?
N2 C23 1.353(3) . ?
N2 C19 1.342(3) . ?
C11 C10 1.382(3) . ?
C11 C6 1.414(3) . ?
O1 C10 1.378(3) . ?
O1 C12 1.398(2) . ?
N1 C1 1.349(3) . ?
N1 C5 1.363(3) . ?
C23 C22 1.374(4) . ?
C29 C24 1.395(3) . ?
C29 C28 1.385(3) . ?
C29 C30 1.474(3) . ?
C24 C18 1.549(3) . ?
C24 C25 1.380(3) . ?
C10 C9 1.395(3) . ?
C19 C20 1.396(3) . ?
C19 C18 1.539(3) . ?
C17 C12 1.396(3) . ?
C17 C16 1.420(3) . ?
C31 C30 1.390(3) . ?
C31 C32 1.385(3) . ?
C34 C35 1.383(3) . ?
C34 C33 1.397(3) . ?
C20 C21 1.382(3) . ?
C35 C30 1.391(3) . ?
C35 C18 1.535(3) . ?
C28 C27 1.389(3) . ?
C12 C13 1.392(3) . ?
C18 C16 1.558(3) . ?
C1 C2 1.384(3) . ?
C27 C26 1.401(3) . ?
C14 C13 1.380(3) . ?
C14 C15 1.383(3) . ?
C26 C25 1.398(3) . ?
C26 C36 1.537(3) . ?
C5 C6 1.468(3) . ?
C5 C4 1.397(3) . ?
C2 C3 1.384(3) . ?
C32 C33 1.402(3) . ?
C22 C21 1.391(4) . ?
C6 C7 1.398(3) . ?
C33 C40 1.532(3) . ?
C3 C4 1.379(4) . ?
C9 C8 1.380(4) . ?
C36 C37 1.527(3) . ?
C36 C39 1.524(3) . ?
C36 C38 1.544(4) . ?
C15 C16 1.401(3) . ?
C8 C7 1.393(4) . ?
C40 C43 1.520(3) . ?
C40 C42 1.528(4) . ?
C40 C41 1.529(4) . ?
O2 C45 1.204(4) . ?
O3 C45 1.317(4) . ?
O3 C46 1.459(5) . ?
C47 C46 1.459(5) . ?
C45 C44 1.482(6) . ?

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
N2 Pd1 N1 99.95(7) . . ?
C11 Pd1 N2 173.74(8) . . ?
C11 Pd1 N1 80.51(8) . . ?
C11 Pd1 C17 90.39(9) . . ?
C17 Pd1 N2 90.27(8) . . ?
C17 Pd1 N1 165.96(7) . . ?
C23 N2 Pd1 117.38(15) . . ?
C19 N2 Pd1 123.84(14) . . ?
C19 N2 C23 118.43(19) . . ?
C10 C11 Pd1 126.24(17) . . ?
C10 C11 C6 117.1(2) . . ?
C6 C11 Pd1 116.14(16) . . ?
C10 O1 C12 121.84(16) . . ?
C1 N1 Pd1 128.46(14) . . ?
C1 N1 C5 118.41(19) . . ?
C5 N1 Pd1 112.02(14) . . ?
N2 C23 C22 123.8(2) . . ?
C24 C29 C30 109.11(18) . . ?
C28 C29 C24 119.8(2) . . ?
C28 C29 C30 131.05(19) . . ?
C29 C24 C18 110.48(17) . . ?
C25 C24 C29 120.87(19) . . ?
C25 C24 C18 128.64(18) . . ?
C11 C10 C9 122.4(2) . . ?
O1 C10 C11 123.03(19) . . ?
O1 C10 C9 114.55(19) . . ?
N2 C19 C20 120.26(19) . . ?
N2 C19 C18 119.28(18) . . ?
C20 C19 C18 120.45(18) . . ?
C12 C17 Pd1 123.09(15) . . ?
C12 C17 C16 116.09(18) . . ?
C16 C17 Pd1 120.68(14) . . ?
C32 C31 C30 118.7(2) . . ?
C35 C34 C33 120.3(2) . . ?
C21 C20 C19 120.7(2) . . ?
C34 C35 C30 121.03(18) . . ?
C34 C35 C18 127.37(18) . . ?
C30 C35 C18 111.60(18) . . ?
C29 C28 C27 118.95(19) . . ?
C31 C30 C29 131.8(2) . . ?
C31 C30 C35 119.8(2) . . ?
C35 C30 C29 108.34(18) . . ?
C17 C12 O1 124.95(18) . . ?
C13 C12 O1 110.99(18) . . ?
C13 C12 C17 124.07(19) . . ?
C24 C18 C16 109.70(15) . . ?
C19 C18 C24 110.85(16) . . ?
C19 C18 C16 115.75(16) . . ?
C35 C18 C24 100.33(15) . . ?
C35 C18 C19 108.77(16) . . ?
C35 C18 C16 110.36(16) . . ?
N1 C1 C2 123.3(2) . . ?
C28 C27 C26 122.1(2) . . ?
C13 C14 C15 120.2(2) . . ?
C27 C26 C36 120.67(19) . . ?
C25 C26 C27 117.9(2) . . ?
C25 C26 C36 121.43(19) . . ?
C24 C25 C26 120.38(19) . . ?
N1 C5 C6 114.74(19) . . ?
N1 C5 C4 120.7(2) . . ?
C4 C5 C6 124.5(2) . . ?
C1 C2 C3 118.1(2) . . ?
C31 C32 C33 122.4(2) . . ?
C23 C22 C21 117.9(2) . . ?
C14 C13 C12 118.25(19) . . ?
C11 C6 C5 115.48(19) . . ?
C7 C6 C11 121.1(2) . . ?
C7 C6 C5 123.3(2) . . ?
C34 C33 C32 117.8(2) . . ?
C34 C33 C40 122.3(2) . . ?
C32 C33 C40 119.93(19) . . ?
C4 C3 C2 119.7(2) . . ?
C8 C9 C10 119.6(2) . . ?
C3 C4 C5 119.7(2) . . ?
C26 C36 C38 109.2(2) . . ?
C37 C36 C26 111.83(19) . . ?
C37 C36 C38 107.6(2) . . ?
C39 C36 C26 111.2(2) . . ?
C39 C36 C37 109.0(2) . . ?
C39 C36 C38 107.9(2) . . ?
C14 C15 C16 121.2(2) . . ?
C20 C21 C22 118.4(2) . . ?
C17 C16 C18 122.94(17) . . ?
C15 C16 C17 120.02(18) . . ?
C15 C16 C18 116.82(18) . . ?
C9 C8 C7 120.0(2) . . ?
C43 C40 C33 109.77(18) . . ?
C43 C40 C42 109.5(2) . . ?
C43 C40 C41 107.9(3) . . ?
C42 C40 C33 109.6(2) . . ?
C42 C40 C41 107.6(3) . . ?
C41 C40 C33 112.37(19) . . ?
C8 C7 C6 119.7(2) . . ?
C45 O3 C46 118.6(3) . . ?
O2 C45 O3 122.2(4) . . ?
O2 C45 C44 123.8(3) . . ?
O3 C45 C44 113.6(3) . . ?
O3 C46 C47 113.3(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_SamsonPd1
_audit_block_doi                 10.5517/cc1kn029
_database_code_depnum_ccdc_archive 'CCDC 1449190'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_audit_creation_date             2015-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H36 F2 N2 O Pd'
_chemical_formula_sum            'C43 H36 F2 N2 O Pd'
_chemical_formula_weight         741.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.2388(13)
_cell_length_b                   14.5866(13)
_cell_length_c                   15.9868(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.4424(18)
_cell_angle_gamma                90
_cell_volume                     3408.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9460
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.96
_cell_measurement_theta_min      4.28
_shelx_estimated_absorpt_T_max   0.646
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    4.781
_exptl_absorpt_correction_T_max  0.7300
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1390 before and 0.1145 after correction.
The Ratio of minimum to maximum transmission is 0.8059.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39920
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.107
_diffrn_reflns_theta_min         3.538
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5863
_reflns_number_total             6015
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.036
_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)+(0.0709P)²+2.1032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1019
_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. Restrained distances
 C39-C38 \\sim C40-C38 \\sim C41-C38 \\sim C39A-C38A \\sim C41A-C38A \\sim
C40A-C38A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C41) = Uanis(C40A)
Uanis(C40) = Uanis(C41A)
Uanis(C39) = Uanis(C39A)
Uanis(C38) = Uanis(C38A)
4. Others
 Sof(C38A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(1)
 Sof(C38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C13(H13), C14(H14), C15(H15),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C31(H31), C32(H32), C35(H35),
  C36(H36), C42(H42)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C39A(H39D,H39E,H39F),
 C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F)
;
_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 0.33610(2) 0.15014(2) 0.19841(2) 0.01437(10) Uani 1 1 d . . . . .
F1 F 0.62860(11) 0.16880(13) 0.08601(10) 0.0351(4) Uani 1 1 d . . . . .
F2 F 0.35939(10) 0.07652(12) -0.12061(9) 0.0376(4) Uani 1 1 d . . . . .
O1 O 0.26326(11) 0.08348(11) -0.00678(10) 0.0216(3) Uani 1 1 d . . . . .
N1 N 0.46623(12) 0.20989(13) 0.26127(12) 0.0184(4) Uani 1 1 d . . . . .
N2 N 0.26153(12) 0.18856(13) 0.28470(12) 0.0172(4) Uani 1 1 d . . . . .
C1 C 0.49119(16) 0.25099(15) 0.33934(15) 0.0203(5) Uani 1 1 d . . . . .
H1 H 0.4467 0.2582 0.3702 0.024 Uiso 1 1 calc R . . . .
C2 C 0.57895(16) 0.28354(16) 0.37720(15) 0.0219(5) Uani 1 1 d . . . . .
H2 H 0.5938 0.3143 0.4318 0.026 Uiso 1 1 calc R . . . .
C3 C 0.64422(16) 0.27017(17) 0.33352(16) 0.0248(5) Uani 1 1 d . . . . .
H3 H 0.7050 0.2916 0.3578 0.030 Uiso 1 1 calc R . . . .
C4 C 0.62007(16) 0.22512(16) 0.25390(15) 0.0227(5) Uani 1 1 d . . . . .
H4 H 0.6647 0.2139 0.2239 0.027 Uiso 1 1 calc R . . . .
C5 C 0.52970(15) 0.19637(15) 0.21797(14) 0.0190(4) Uani 1 1 d . . . . .
C6 C 0.39933(16) 0.12815(16) 0.10891(15) 0.0184(4) Uani 1 1 d . . . . .
C7 C 0.49290(17) 0.15411(14) 0.13101(16) 0.0190(5) Uani 1 1 d . . . . .
C8 C 0.53775(18) 0.14720(16) 0.06762(18) 0.0253(6) Uani 1 1 d . . . . .
C9 C 0.49526(18) 0.1206(2) -0.01714(17) 0.0292(6) Uani 1 1 d . . . . .
H9 H 0.5280 0.1167 -0.0595 0.035 Uiso 1 1 calc R . . . .
C10 C 0.40339(17) 0.10011(18) -0.03760(15) 0.0260(5) Uani 1 1 d . . . . .
C11 C 0.35540(15) 0.10281(15) 0.02421(15) 0.0192(5) Uani 1 1 d . . . . .
C12 C 0.21418(15) 0.04915(15) 0.04828(14) 0.0182(4) Uani 1 1 d . . . . .
C13 C 0.14365(16) -0.00818(16) 0.00399(15) 0.0217(5) Uani 1 1 d . . . . .
H13 H 0.1330 -0.0194 -0.0566 0.026 Uiso 1 1 calc R . . . .
C14 C 0.08927(15) -0.04858(16) 0.04957(15) 0.0210(5) Uani 1 1 d . . . . .
H14 H 0.0409 -0.0884 0.0206 0.025 Uiso 1 1 calc R . . . .
C15 C 0.10569(15) -0.03067(15) 0.13805(15) 0.0182(4) Uani 1 1 d . . . . .
H15 H 0.0678 -0.0583 0.1690 0.022 Uiso 1 1 calc R . . . .
C16 C 0.17671(14) 0.02707(14) 0.18226(14) 0.0157(4) Uani 1 1 d . . . . .
C17 C 0.23265(15) 0.07011(15) 0.13672(14) 0.0168(4) Uani 1 1 d . . . . .
C18 C 0.19560(14) 0.03356(15) 0.28308(14) 0.0157(4) Uani 1 1 d . . . . .
C19 C 0.21483(15) 0.13025(16) 0.32062(15) 0.0168(4) Uani 1 1 d . . . . .
C20 C 0.18368(18) 0.15879(16) 0.39038(17) 0.0216(5) Uani 1 1 d . . . . .
H20 H 0.1562 0.1159 0.4199 0.026 Uiso 1 1 calc R . . . .
C21 C 0.19266(16) 0.24944(17) 0.41667(16) 0.0249(5) Uani 1 1 d . . . . .
H21 H 0.1722 0.2690 0.4647 0.030 Uiso 1 1 calc R . . . .
C22 C 0.23173(16) 0.31119(16) 0.37225(16) 0.0231(5) Uani 1 1 d . . . . .
H22 H 0.2339 0.3748 0.3854 0.028 Uiso 1 1 calc R . . . .
C23 C 0.26734(15) 0.27748(15) 0.30839(15) 0.0192(5) Uani 1 1 d . . . . .
H23 H 0.2974 0.3188 0.2797 0.023 Uiso 1 1 calc R . . . .
C24 C 0.11648(15) -0.00575(15) 0.31334(14) 0.0182(5) Uani 1 1 d . . . . .
C25 C 0.02861(15) 0.02936(16) 0.29697(15) 0.0200(5) Uani 1 1 d . . . . .
H25 H 0.0104 0.0799 0.2585 0.024 Uiso 1 1 calc R . . . .
C26 C -0.03340(15) -0.00929(17) 0.33683(15) 0.0231(5) Uani 1 1 d . . . . .
C27 C -0.12702(17) 0.03615(19) 0.32330(18) 0.0315(6) Uani 1 1 d . . . A 1
C28 C -0.11238(19) 0.1360(2) 0.35567(19) 0.0327(6) Uani 1 1 d . . . A 1
H28A H -0.0735 0.1369 0.4161 0.049 Uiso 1 1 calc GR . . A 1
H28B H -0.1717 0.1640 0.3527 0.049 Uiso 1 1 calc GR . . A 1
H28C H -0.0826 0.1707 0.3188 0.049 Uiso 1 1 calc GR . . A 1
C29 C -0.17854(19) 0.0369(2) 0.2259(2) 0.0449(8) Uani 1 1 d . . . A 1
H29A H -0.1445 0.0737 0.1944 0.067 Uiso 1 1 calc GR . . A 1
H29B H -0.2395 0.0635 0.2176 0.067 Uiso 1 1 calc GR . . A 1
H29C H -0.1846 -0.0260 0.2035 0.067 Uiso 1 1 calc GR . . A 1
C30 C -0.1846(2) -0.0116(3) 0.3745(3) 0.0548(9) Uani 1 1 d . . . A 1
H30A H -0.1990 -0.0741 0.3522 0.082 Uiso 1 1 calc GR . . A 1
H30B H -0.2414 0.0226 0.3678 0.082 Uiso 1 1 calc GR . . A 1
H30C H -0.1501 -0.0142 0.4364 0.082 Uiso 1 1 calc GR . . A 1
C31 C -0.00494(17) -0.08653(17) 0.38967(16) 0.0250(5) Uani 1 1 d . . . . .
H31 H -0.0468 -0.1149 0.4157 0.030 Uiso 1 1 calc R . . . .
C32 C 0.08214(17) -0.12279(17) 0.40512(15) 0.0219(5) Uani 1 1 d . . . . .
H32 H 0.0993 -0.1757 0.4406 0.026 Uiso 1 1 calc R . . . .
C33 C 0.14402(15) -0.08100(15) 0.36816(14) 0.0181(5) Uani 1 1 d . . . . .
C34 C 0.24046(15) -0.09920(15) 0.37703(14) 0.0176(4) Uani 1 1 d . . . . .
C35 C 0.29851(17) -0.16839(17) 0.42105(16) 0.0222(5) Uani 1 1 d . . . . .
H35 H 0.2773 -0.2128 0.4542 0.027 Uiso 1 1 calc R . . . .
C36 C 0.38754(17) -0.17128(18) 0.41561(16) 0.0247(5) Uani 1 1 d . . . . .
H36 H 0.4268 -0.2188 0.4451 0.030 Uiso 1 1 calc R . . . .
C37 C 0.42171(15) -0.10680(16) 0.36825(15) 0.0214(5) Uani 1 1 d . . . . .
C38 C 0.5204(14) -0.1068(8) 0.3667(7) 0.0264(9) Uani 0.437(3) 1 d D . P B 1
C39 C 0.5218(4) -0.1076(6) 0.2711(5) 0.0392(10) Uani 0.437(3) 1 d D . P B 1
H39A H 0.4872 -0.1606 0.2413 0.059 Uiso 0.437(3) 1 calc GR . P B 1
H39B H 0.5852 -0.1117 0.2686 0.059 Uiso 0.437(3) 1 calc GR . P B 1
H39C H 0.4940 -0.0511 0.2425 0.059 Uiso 0.437(3) 1 calc GR . P B 1
C40 C 0.5734(5) -0.1904(5) 0.4123(6) 0.0485(11) Uani 0.437(3) 1 d D . P B 1
H40A H 0.5788 -0.1876 0.4748 0.073 Uiso 0.437(3) 1 calc GR . P B 1
H40B H 0.6347 -0.1907 0.4039 0.073 Uiso 0.437(3) 1 calc GR . P B 1
H40C H 0.5409 -0.2464 0.3875 0.073 Uiso 0.437(3) 1 calc GR . P B 1
C41 C 0.5683(4) -0.0204(6) 0.4119(5) 0.0439(10) Uani 0.437(3) 1 d D . P B 1
H41A H 0.5372 0.0340 0.3815 0.066 Uiso 0.437(3) 1 calc GR . P B 1
H41B H 0.6322 -0.0205 0.4106 0.066 Uiso 0.437(3) 1 calc GR . P B 1
H41C H 0.5661 -0.0196 0.4726 0.066 Uiso 0.437(3) 1 calc GR . P B 1
C42 C 0.36251(15) -0.03720(15) 0.32466(14) 0.0181(4) Uani 1 1 d . . . . .
H42 H 0.3839 0.0077 0.2921 0.022 Uiso 1 1 calc R . . . .
C43 C 0.27307(15) -0.03387(15) 0.32897(13) 0.0158(4) Uani 1 1 d . . . . .
C38A C 0.5205(11) -0.1168(6) 0.3594(6) 0.0264(9) Uani 0.563(3) 1 d D . P B 2
C39A C 0.5424(3) -0.0429(4) 0.3001(4) 0.0392(10) Uani 0.563(3) 1 d D . P B 2
H39D H 0.4985 -0.0469 0.2421 0.059 Uiso 0.563(3) 1 calc GR . P B 2
H39E H 0.6045 -0.0524 0.2953 0.059 Uiso 0.563(3) 1 calc GR . P B 2
H39F H 0.5383 0.0178 0.3250 0.059 Uiso 0.563(3) 1 calc GR . P B 2
C40A C 0.5878(3) -0.1063(5) 0.4502(3) 0.0439(10) Uani 0.563(3) 1 d D . P B 2
H40D H 0.5821 -0.0446 0.4726 0.066 Uiso 0.563(3) 1 calc GR . P B 2
H40E H 0.6504 -0.1154 0.4467 0.066 Uiso 0.563(3) 1 calc GR . P B 2
H40F H 0.5740 -0.1520 0.4896 0.066 Uiso 0.563(3) 1 calc GR . P B 2
C41A C 0.5306(4) -0.2107(4) 0.3203(4) 0.0485(11) Uani 0.563(3) 1 d D . P B 2
H41D H 0.5182 -0.2590 0.3580 0.073 Uiso 0.563(3) 1 calc GR . P B 2
H41E H 0.5931 -0.2175 0.3159 0.073 Uiso 0.563(3) 1 calc GR . P B 2
H41F H 0.4871 -0.2156 0.2622 0.073 Uiso 0.563(3) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.1386(18) . ?
Pd1 N2 2.0968(19) . ?
Pd1 C6 1.964(2) . ?
Pd1 C17 1.985(2) . ?
F1 C8 1.368(3) . ?
F2 C10 1.351(3) . ?
O1 C11 1.379(3) . ?
O1 C12 1.399(3) . ?
N1 C1 1.339(3) . ?
N1 C5 1.354(3) . ?
N2 C19 1.338(3) . ?
N2 C23 1.347(3) . ?
C1 C2 1.386(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.398(3) . ?
C5 C7 1.478(3) . ?
C6 C7 1.420(3) . ?
C6 C11 1.380(3) . ?
C7 C8 1.377(4) . ?
C8 C9 1.382(4) . ?
C9 C10 1.377(4) . ?
C10 C11 1.386(3) . ?
C12 C13 1.387(3) . ?
C12 C17 1.395(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.415(3) . ?
C16 C18 1.558(3) . ?
C18 C19 1.528(3) . ?
C18 C24 1.532(3) . ?
C18 C43 1.552(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.382(3) . ?
C21 C22 1.382(4) . ?
C22 C23 1.376(3) . ?
C24 C25 1.388(3) . ?
C24 C33 1.393(3) . ?
C25 C26 1.399(3) . ?
C26 C27 1.532(3) . ?
C26 C31 1.401(4) . ?
C27 C28 1.541(4) . ?
C27 C29 1.532(4) . ?
C27 C30 1.527(4) . ?
C31 C32 1.384(4) . ?
C32 C33 1.388(3) . ?
C33 C34 1.460(3) . ?
C34 C35 1.394(3) . ?
C34 C43 1.401(3) . ?
C35 C36 1.385(4) . ?
C36 C37 1.397(4) . ?
C37 C38 1.51(2) . ?
C37 C42 1.405(3) . ?
C37 C38A 1.558(17) . ?
C38 C39 1.534(12) . ?
C38 C40 1.530(13) . ?
C38 C41 1.531(12) . ?
C42 C43 1.385(3) . ?
C38A C39A 1.534(10) . ?
C38A C40A 1.530(10) . ?
C38A C41A 1.530(10) . ?

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
N2 Pd1 N1 100.66(7) . . ?
C6 Pd1 N1 80.10(9) . . ?
C6 Pd1 N2 172.67(8) . . ?
C6 Pd1 C17 91.51(10) . . ?
C17 Pd1 N1 166.77(8) . . ?
C17 Pd1 N2 88.97(8) . . ?
C11 O1 C12 121.21(17) . . ?
C1 N1 Pd1 126.97(15) . . ?
C1 N1 C5 119.10(19) . . ?
C5 N1 Pd1 113.70(15) . . ?
C19 N2 Pd1 124.44(15) . . ?
C19 N2 C23 119.5(2) . . ?
C23 N2 Pd1 115.95(15) . . ?
N1 C1 C2 123.0(2) . . ?
C3 C2 C1 118.3(2) . . ?
C2 C3 C4 119.3(2) . . ?
C3 C4 C5 119.6(2) . . ?
N1 C5 C4 120.6(2) . . ?
N1 C5 C7 113.9(2) . . ?
C4 C5 C7 125.4(2) . . ?
C7 C6 Pd1 116.12(17) . . ?
C11 C6 Pd1 123.82(18) . . ?
C11 C6 C7 119.3(2) . . ?
C6 C7 C5 115.6(2) . . ?
C8 C7 C5 126.0(2) . . ?
C8 C7 C6 118.0(2) . . ?
F1 C8 C7 120.5(2) . . ?
F1 C8 C9 116.1(2) . . ?
C7 C8 C9 123.3(2) . . ?
C10 C9 C8 117.2(2) . . ?
F2 C10 C9 118.5(2) . . ?
F2 C10 C11 119.5(2) . . ?
C9 C10 C11 122.0(2) . . ?
O1 C11 C6 124.7(2) . . ?
O1 C11 C10 115.3(2) . . ?
C6 C11 C10 120.0(2) . . ?
C13 C12 O1 111.68(19) . . ?
C13 C12 C17 123.7(2) . . ?
C17 C12 O1 124.7(2) . . ?
C14 C13 C12 118.8(2) . . ?
C13 C14 C15 119.7(2) . . ?
C14 C15 C16 121.3(2) . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 C18 116.77(19) . . ?
C17 C16 C18 122.93(18) . . ?
C12 C17 Pd1 122.44(17) . . ?
C12 C17 C16 116.5(2) . . ?
C16 C17 Pd1 120.97(16) . . ?
C19 C18 C16 114.90(18) . . ?
C19 C18 C24 107.58(18) . . ?
C19 C18 C43 111.32(17) . . ?
C24 C18 C16 111.87(18) . . ?
C24 C18 C43 100.07(17) . . ?
C43 C18 C16 110.09(17) . . ?
N2 C19 C18 119.0(2) . . ?
N2 C19 C20 119.8(2) . . ?
C20 C19 C18 121.3(2) . . ?
C21 C20 C19 120.1(2) . . ?
C22 C21 C20 119.2(2) . . ?
C23 C22 C21 117.8(2) . . ?
N2 C23 C22 123.0(2) . . ?
C25 C24 C18 127.3(2) . . ?
C25 C24 C33 120.8(2) . . ?
C33 C24 C18 111.69(19) . . ?
C24 C25 C26 120.4(2) . . ?
C25 C26 C27 118.9(2) . . ?
C25 C26 C31 117.7(2) . . ?
C31 C26 C27 123.4(2) . . ?
C26 C27 C28 108.7(2) . . ?
C26 C27 C29 109.6(2) . . ?
C29 C27 C28 108.6(2) . . ?
C30 C27 C26 112.3(2) . . ?
C30 C27 C28 107.6(2) . . ?
C30 C27 C29 110.0(3) . . ?
C32 C31 C26 122.2(2) . . ?
C31 C32 C33 119.3(2) . . ?
C24 C33 C34 108.7(2) . . ?
C32 C33 C24 119.6(2) . . ?
C32 C33 C34 131.7(2) . . ?
C35 C34 C33 131.1(2) . . ?
C35 C34 C43 119.8(2) . . ?
C43 C34 C33 109.06(19) . . ?
C36 C35 C34 118.9(2) . . ?
C35 C36 C37 122.4(2) . . ?
C36 C37 C38 122.3(5) . . ?
C36 C37 C42 118.0(2) . . ?
C36 C37 C38A 120.2(4) . . ?
C42 C37 C38 119.6(5) . . ?
C42 C37 C38A 121.6(4) . . ?
C37 C38 C39 108.1(10) . . ?
C37 C38 C40 112.7(10) . . ?
C37 C38 C41 109.6(10) . . ?
C40 C38 C39 108.3(11) . . ?
C40 C38 C41 108.3(11) . . ?
C41 C38 C39 109.7(10) . . ?
C43 C42 C37 120.2(2) . . ?
C34 C43 C18 110.48(19) . . ?
C42 C43 C18 128.8(2) . . ?
C42 C43 C34 120.7(2) . . ?
C39A C38A C37 112.0(7) . . ?
C40A C38A C37 108.0(7) . . ?
C40A C38A C39A 108.1(8) . . ?
C40A C38A C41A 111.1(8) . . ?
C41A C38A C37 109.4(8) . . ?
C41A C38A C39A 108.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
