# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_dm15330_0m
_database_code_depnum_ccdc_archive 'CCDC 1853301'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_audit_creation_date             2015-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H22 N2 O4 Pd'
_chemical_formula_sum            'C24 H22 N2 O4 Pd'
_chemical_formula_weight         508.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.3132(7)
_cell_length_b                   10.8410(9)
_cell_length_c                   12.8010(11)
_cell_angle_alpha                110.224(2)
_cell_angle_beta                 92.769(2)
_cell_angle_gamma                105.358(2)
_cell_volume                     1031.34(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3723
_cell_measurement_temperature    130
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0370 after correction.
The Ratio of minimum to maximum transmission is 0.8381.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10506
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_min         1.716
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                5343
_reflns_number_total             6259
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.034
_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)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0787
_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 Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C13(H13), C14(H14), C15(H15),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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 0.14443(2) 0.20947(2) 0.47921(2) 0.01803(6) Uani 1 1 d . . . . .
O1 O 0.2189(2) 0.04057(16) 0.49985(13) 0.0217(3) Uani 1 1 d . . . . .
O2 O 0.3266(2) -0.29467(17) 0.10729(14) 0.0314(4) Uani 1 1 d . . . . .
O3 O 0.4259(2) 0.23967(17) 0.23607(14) 0.0262(4) Uani 1 1 d . . . . .
O4 O -0.1448(2) 0.02601(17) 0.22273(14) 0.0265(4) Uani 1 1 d . . . . .
N1 N 0.1748(2) 0.10375(18) 0.32125(15) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.1263(2) 0.30564(19) 0.64523(16) 0.0213(4) Uani 1 1 d . . . . .
C1 C 0.2506(3) -0.0343(2) 0.41146(18) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.3122(3) -0.1503(2) 0.40715(18) 0.0191(4) Uani 1 1 d . . . . .
C3 C 0.3440(3) -0.1740(2) 0.5054(2) 0.0227(5) Uani 1 1 d . . . . .
H3 H 0.3273 -0.1142 0.5755 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4002(3) -0.2852(3) 0.5004(2) 0.0288(5) Uani 1 1 d . . . . .
H4 H 0.4254 -0.3000 0.5675 0.035 Uiso 1 1 calc R . . . .
C5 C 0.4194(3) -0.3739(3) 0.3986(2) 0.0291(5) Uani 1 1 d . . . . .
H5 H 0.4554 -0.4511 0.3954 0.035 Uiso 1 1 calc R . . . .
C6 C 0.3868(3) -0.3519(2) 0.3002(2) 0.0261(5) Uani 1 1 d . . . . .
H6 H 0.3998 -0.4144 0.2301 0.031 Uiso 1 1 calc R . . . .
C7 C 0.3351(3) -0.2390(2) 0.30384(19) 0.0208(4) Uani 1 1 d . . . . .
C8 C 0.3026(3) -0.2140(2) 0.19692(19) 0.0215(4) Uani 1 1 d . . . . .
C9 C 0.2512(3) -0.0973(2) 0.20614(18) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.2335 -0.0795 0.1395 0.025 Uiso 1 1 calc R . . . .
C10 C 0.2249(3) -0.0076(2) 0.30520(18) 0.0174(4) Uani 1 1 d . . . . .
C11 C 0.1381(3) 0.1349(2) 0.22582(18) 0.0185(4) Uani 1 1 d . . . . .
C12 C -0.0304(3) 0.0997(2) 0.17689(19) 0.0208(4) Uani 1 1 d . . . . .
C13 C -0.0716(3) 0.1403(2) 0.09008(19) 0.0234(5) Uani 1 1 d . . . . .
H13 H -0.1862 0.1177 0.0584 0.028 Uiso 1 1 calc R . . . .
C14 C 0.0561(3) 0.2136(2) 0.05052(19) 0.0250(5) Uani 1 1 d . . . . .
H14 H 0.0281 0.2403 -0.0096 0.030 Uiso 1 1 calc R . . . .
C15 C 0.2239(3) 0.2495(2) 0.09609(19) 0.0236(5) Uani 1 1 d . . . . .
H15 H 0.3101 0.3007 0.0681 0.028 Uiso 1 1 calc R . . . .
C16 C 0.2644(3) 0.2092(2) 0.18385(19) 0.0209(4) Uani 1 1 d . . . . .
C17 C 0.5591(3) 0.3149(3) 0.1962(2) 0.0298(5) Uani 1 1 d . . . . .
H17A H 0.5568 0.2638 0.1160 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.6675 0.3278 0.2386 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.5448 0.4050 0.2064 0.045 Uiso 1 1 calc GR . . . .
C18 C -0.3180(3) -0.0112(3) 0.1788(2) 0.0300(5) Uani 1 1 d . . . . .
H18A H -0.3365 -0.0665 0.0979 0.045 Uiso 1 1 calc GR . . . .
H18B H -0.3512 0.0723 0.1905 0.045 Uiso 1 1 calc GR . . . .
H18C H -0.3861 -0.0651 0.2175 0.045 Uiso 1 1 calc GR . . . .
C19 C 0.0906(4) 0.3581(2) 0.4391(2) 0.0294(5) Uani 1 1 d . . . . .
H19A H 0.1390 0.3625 0.3717 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.1385 0.4468 0.5019 0.044 Uiso 1 1 calc GR . . . .
H19C H -0.0322 0.3380 0.4242 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.2102(3) 0.2736(3) 0.7197(2) 0.0275(5) Uani 1 1 d . . . . .
H20 H 0.2610 0.2022 0.6916 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2261(4) 0.3391(3) 0.8343(2) 0.0338(6) Uani 1 1 d . . . . .
H21 H 0.2884 0.3144 0.8840 0.041 Uiso 1 1 calc R . . . .
C22 C 0.1497(4) 0.4418(3) 0.8766(2) 0.0336(6) Uani 1 1 d . . . . .
H22 H 0.1607 0.4904 0.9555 0.040 Uiso 1 1 calc R . . . .
C23 C 0.0580(3) 0.4710(2) 0.8012(2) 0.0303(6) Uani 1 1 d . . . . .
H23 H 0.0008 0.5384 0.8274 0.036 Uiso 1 1 calc R . . . .
C24 C 0.0492(3) 0.4025(2) 0.6875(2) 0.0252(5) Uani 1 1 d . . . . .
H24 H -0.0142 0.4247 0.6365 0.030 Uiso 1 1 calc R . . . .


_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 O1 2.1737(15) . ?
Pd1 N1 2.0164(18) . ?
Pd1 N2 2.0514(19) . ?
Pd1 C19 1.998(2) . ?
O1 C1 1.231(3) . ?
O2 C8 1.241(3) . ?
O3 C16 1.373(3) . ?
O3 C17 1.420(3) . ?
O4 C12 1.365(3) . ?
O4 C18 1.418(3) . ?
N1 C10 1.333(3) . ?
N1 C11 1.416(3) . ?
N2 C20 1.344(3) . ?
N2 C24 1.343(3) . ?
C1 C2 1.464(3) . ?
C1 C10 1.502(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.397(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C7 C8 1.510(3) . ?
C8 C9 1.409(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(3) . ?
C11 C12 1.402(3) . ?
C11 C16 1.394(3) . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.374(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(3) . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 O1 77.98(6) . . ?
N1 Pd1 N2 174.20(7) . . ?
N2 Pd1 O1 96.39(6) . . ?
C19 Pd1 O1 171.53(8) . . ?
C19 Pd1 N1 93.99(9) . . ?
C19 Pd1 N2 91.56(9) . . ?
C1 O1 Pd1 111.93(13) . . ?
C16 O3 C17 117.33(18) . . ?
C12 O4 C18 117.59(18) . . ?
C10 N1 Pd1 117.23(14) . . ?
C10 N1 C11 117.91(18) . . ?
C11 N1 Pd1 124.78(14) . . ?
C20 N2 Pd1 115.77(16) . . ?
C24 N2 Pd1 127.11(16) . . ?
C24 N2 C20 117.0(2) . . ?
O1 C1 C2 121.33(19) . . ?
O1 C1 C10 119.80(19) . . ?
C2 C1 C10 118.87(19) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C7 120.2(2) . . ?
C7 C2 C1 119.72(19) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C8 120.78(19) . . ?
C6 C7 C2 119.2(2) . . ?
C6 C7 C8 120.1(2) . . ?
O2 C8 C7 118.5(2) . . ?
O2 C8 C9 124.1(2) . . ?
C9 C8 C7 117.4(2) . . ?
C8 C9 H9 117.9 . . ?
C10 C9 C8 124.3(2) . . ?
C10 C9 H9 117.9 . . ?
N1 C10 C1 112.96(19) . . ?
N1 C10 C9 128.2(2) . . ?
C9 C10 C1 118.82(19) . . ?
C12 C11 N1 119.5(2) . . ?
C16 C11 N1 121.66(19) . . ?
C16 C11 C12 118.66(19) . . ?
O4 C12 C11 114.45(19) . . ?
O4 C12 C13 124.7(2) . . ?
C13 C12 C11 120.9(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.7(2) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(2) . . ?
C16 C15 H15 120.5 . . ?
O3 C16 C11 115.20(19) . . ?
O3 C16 C15 124.1(2) . . ?
C11 C16 C15 120.7(2) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Pd1 C19 H19A 109.5 . . ?
Pd1 C19 H19B 109.5 . . ?
Pd1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20 118.4 . . ?
N2 C20 C21 123.3(2) . . ?
C21 C20 H20 118.4 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
N2 C24 C23 122.8(2) . . ?
N2 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?

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
Pd1 O1 C1 C2 176.67(16) . . . . ?
Pd1 O1 C1 C10 -3.8(2) . . . . ?
Pd1 N1 C10 C1 -0.1(2) . . . . ?
Pd1 N1 C10 C9 178.62(18) . . . . ?
Pd1 N1 C11 C12 -76.0(2) . . . . ?
Pd1 N1 C11 C16 99.1(2) . . . . ?
Pd1 N2 C20 C21 173.0(2) . . . . ?
Pd1 N2 C24 C23 -173.31(18) . . . . ?
O1 C1 C2 C3 -3.2(3) . . . . ?
O1 C1 C2 C7 175.4(2) . . . . ?
O1 C1 C10 N1 2.8(3) . . . . ?
O1 C1 C10 C9 -176.1(2) . . . . ?
O2 C8 C9 C10 -179.8(2) . . . . ?
O4 C12 C13 C14 -179.5(2) . . . . ?
N1 C11 C12 O4 -5.4(3) . . . . ?
N1 C11 C12 C13 173.9(2) . . . . ?
N1 C11 C16 O3 4.8(3) . . . . ?
N1 C11 C16 C15 -174.2(2) . . . . ?
N2 C20 C21 C22 1.2(4) . . . . ?
C1 C2 C3 C4 179.2(2) . . . . ?
C1 C2 C7 C6 -177.3(2) . . . . ?
C1 C2 C7 C8 2.0(3) . . . . ?
C2 C1 C10 N1 -177.64(18) . . . . ?
C2 C1 C10 C9 3.5(3) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C2 C7 C8 O2 179.2(2) . . . . ?
C2 C7 C8 C9 1.0(3) . . . . ?
C3 C2 C7 C6 1.2(3) . . . . ?
C3 C2 C7 C8 -179.5(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C2 -1.7(4) . . . . ?
C5 C6 C7 C8 178.9(2) . . . . ?
C6 C7 C8 O2 -1.5(3) . . . . ?
C6 C7 C8 C9 -179.7(2) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C7 C8 C9 C10 -1.7(3) . . . . ?
C8 C9 C10 N1 -179.2(2) . . . . ?
C8 C9 C10 C1 -0.6(3) . . . . ?
C10 N1 C11 C12 100.4(2) . . . . ?
C10 N1 C11 C16 -84.5(3) . . . . ?
C10 C1 C2 C3 177.3(2) . . . . ?
C10 C1 C2 C7 -4.2(3) . . . . ?
C11 N1 C10 C1 -176.77(18) . . . . ?
C11 N1 C10 C9 1.9(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C12 C11 C16 O3 -179.99(19) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 O3 -179.5(2) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C16 C11 C12 O4 179.36(19) . . . . ?
C16 C11 C12 C13 -1.4(3) . . . . ?
C17 O3 C16 C11 179.9(2) . . . . ?
C17 O3 C16 C15 -1.1(3) . . . . ?
C18 O4 C12 C11 178.93(19) . . . . ?
C18 O4 C12 C13 -0.3(3) . . . . ?
C20 N2 C24 C23 2.2(3) . . . . ?
C20 C21 C22 C23 1.5(4) . . . . ?
C21 C22 C23 C24 -2.3(4) . . . . ?
C22 C23 C24 N2 0.5(4) . . . . ?
C24 N2 C20 C21 -3.0(4) . . . . ?

_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_mo_d8v17280_0m
_database_code_depnum_ccdc_archive 'CCDC 1853302'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_audit_creation_date             2017-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 N2 O2 Pd'
_chemical_formula_sum            'C28 H30 N2 O2 Pd'
_chemical_formula_weight         532.94
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.0290(8)
_cell_length_b                   21.2571(8)
_cell_length_c                   15.4985(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.786(2)
_cell_angle_gamma                90
_cell_volume                     4934.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4767
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      28.488
_cell_measurement_theta_min      2.326
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1045 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.8212. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15181
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.052
_diffrn_reflns_theta_min         2.720
_diffrn_ambient_temperature      303.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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                4443
_reflns_number_total             7093
_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         0.553
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         7093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+5.4379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1075
_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:
 C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C)
;
_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 0.61385(2) 0.61113(2) 0.43079(2) 0.04225(9) Uani 1 1 d . . . . .
O1 O 0.56805(15) 0.51488(10) 0.40953(17) 0.0539(6) Uani 1 1 d . . . . .
O2 O 0.82277(18) 0.34838(11) 0.5132(2) 0.0774(9) Uani 1 1 d . . . . .
N1 N 0.72178(17) 0.56078(11) 0.47846(17) 0.0393(6) Uani 1 1 d . . . . .
N2 N 0.49637(19) 0.65201(12) 0.38075(18) 0.0475(7) Uani 1 1 d . . . . .
C1 C 0.7146(2) 0.49836(14) 0.4724(2) 0.0391(7) Uani 1 1 d . . . . .
C2 C 0.6265(2) 0.47605(14) 0.4323(2) 0.0400(7) Uani 1 1 d . . . . .
C3 C 0.6105(2) 0.40872(15) 0.4200(2) 0.0416(7) Uani 1 1 d . . . . .
C4 C 0.5291(3) 0.38716(16) 0.3820(2) 0.0555(9) Uani 1 1 d . . . . .
H4 H 0.484018 0.415730 0.365272 0.067 Uiso 1 1 calc R . . . .
C5 C 0.5147(3) 0.32374(17) 0.3689(3) 0.0676(12) Uani 1 1 d . . . . .
H5 H 0.460237 0.309494 0.343393 0.081 Uiso 1 1 calc R . . . .
C6 C 0.5812(3) 0.28175(18) 0.3937(3) 0.0720(12) Uani 1 1 d . . . . .
H6 H 0.571489 0.238952 0.384733 0.086 Uiso 1 1 calc R . . . .
C7 C 0.6620(3) 0.30214(16) 0.4316(3) 0.0624(11) Uani 1 1 d . . . . .
H7 H 0.706432 0.273008 0.447716 0.075 Uiso 1 1 calc R . . . .
C8 C 0.6779(2) 0.36563(15) 0.4461(2) 0.0439(8) Uani 1 1 d . . . . .
C9 C 0.7648(2) 0.38781(15) 0.4886(3) 0.0512(9) Uani 1 1 d . . . . .
C10 C 0.7780(2) 0.45363(15) 0.4993(2) 0.0484(8) Uani 1 1 d . . . . .
H10 H 0.832292 0.467455 0.525923 0.058 Uiso 1 1 calc R . . . .
C11 C 0.6714(3) 0.69473(15) 0.4531(3) 0.0728(13) Uani 1 1 d . . . . .
H11A H 0.734292 0.689123 0.467131 0.109 Uiso 1 1 calc GR . . . .
H11B H 0.645674 0.714805 0.500671 0.109 Uiso 1 1 calc GR . . . .
H11C H 0.661804 0.720503 0.402341 0.109 Uiso 1 1 calc GR . . . .
C12 C 0.4355(3) 0.61520(17) 0.3412(3) 0.0698(12) Uani 1 1 d . . . . .
H12 H 0.449396 0.572827 0.335690 0.084 Uiso 1 1 calc R . . . .
C13 C 0.3530(3) 0.63513(19) 0.3075(3) 0.0717(12) Uani 1 1 d . . . . .
H13 H 0.313368 0.606908 0.279130 0.086 Uiso 1 1 calc R . . . .
C14 C 0.3302(3) 0.69517(19) 0.3158(3) 0.0783(14) Uani 1 1 d . . . . .
H14 H 0.275970 0.710413 0.290899 0.094 Uiso 1 1 calc R . . . .
C15 C 0.3885(4) 0.7330(2) 0.3614(4) 0.124(2) Uani 1 1 d . . . . .
H15 H 0.372941 0.774422 0.372556 0.148 Uiso 1 1 calc R . . . .
C16 C 0.4709(3) 0.71045(18) 0.3915(4) 0.0959(18) Uani 1 1 d . . . . .
H16 H 0.510852 0.737942 0.421046 0.115 Uiso 1 1 calc R . . . .
C17 C 0.8046(2) 0.58494(14) 0.5181(2) 0.0428(8) Uani 1 1 d . . . . .
C18 C 0.8109(3) 0.59970(16) 0.6060(2) 0.0526(9) Uani 1 1 d . . . . .
C19 C 0.8926(3) 0.61941(18) 0.6443(3) 0.0705(12) Uani 1 1 d . . . . .
H19 H 0.898600 0.628304 0.703294 0.085 Uiso 1 1 calc R . . . .
C20 C 0.9651(3) 0.62603(19) 0.5966(4) 0.0769(14) Uani 1 1 d . . . . .
H20 H 1.019830 0.638508 0.623642 0.092 Uiso 1 1 calc R . . . .
C21 C 0.9572(3) 0.61440(17) 0.5096(4) 0.0703(12) Uani 1 1 d . . . . .
H21 H 1.006138 0.620580 0.477604 0.084 Uiso 1 1 calc R . . . .
C22 C 0.8770(2) 0.59341(16) 0.4684(3) 0.0543(9) Uani 1 1 d . . . . .
C23 C 0.8715(3) 0.5805(2) 0.3730(3) 0.0716(12) Uani 1 1 d . . . . .
H23 H 0.810833 0.565462 0.356223 0.086 Uiso 1 1 calc R . . . .
C24 C 0.8854(4) 0.6398(3) 0.3202(4) 0.1127(19) Uani 1 1 d . . . . .
H24A H 0.844716 0.671908 0.335715 0.169 Uiso 1 1 calc GR . . . .
H24B H 0.874664 0.630486 0.259613 0.169 Uiso 1 1 calc GR . . . .
H24C H 0.945661 0.654405 0.332053 0.169 Uiso 1 1 calc GR . . . .
C25 C 0.9358(4) 0.5287(3) 0.3494(4) 0.122(2) Uani 1 1 d . . . . .
H25A H 0.930014 0.522187 0.287861 0.183 Uiso 1 1 calc GR . . . .
H25B H 0.921884 0.490342 0.378098 0.183 Uiso 1 1 calc GR . . . .
H25C H 0.996003 0.540970 0.367371 0.183 Uiso 1 1 calc GR . . . .
C26 C 0.7295(3) 0.59571(19) 0.6579(3) 0.0656(11) Uani 1 1 d . . . . .
H26 H 0.676788 0.597492 0.616277 0.079 Uiso 1 1 calc R . . . .
C27 C 0.7219(3) 0.6500(2) 0.7202(3) 0.0935(16) Uani 1 1 d . . . . .
H27A H 0.769703 0.647740 0.765225 0.140 Uiso 1 1 calc GR . . . .
H27B H 0.665720 0.647702 0.745203 0.140 Uiso 1 1 calc GR . . . .
H27C H 0.725613 0.689062 0.689519 0.140 Uiso 1 1 calc GR . . . .
C28 C 0.7248(4) 0.5343(2) 0.7060(4) 0.119(2) Uani 1 1 d . . . . .
H28A H 0.728110 0.499965 0.666157 0.178 Uiso 1 1 calc GR . . . .
H28B H 0.669505 0.532089 0.732710 0.178 Uiso 1 1 calc GR . . . .
H28C H 0.773800 0.531738 0.749746 0.178 Uiso 1 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 O1 2.175(2) . ?
Pd1 N1 2.030(2) . ?
Pd1 N2 2.060(3) . ?
Pd1 C11 1.994(3) . ?
O1 C2 1.235(4) . ?
O2 C9 1.245(4) . ?
N1 C1 1.334(4) . ?
N1 C17 1.436(4) . ?
N2 C12 1.315(4) . ?
N2 C16 1.314(5) . ?
C1 C2 1.493(4) . ?
C1 C10 1.386(4) . ?
C2 C3 1.461(4) . ?
C3 C4 1.391(5) . ?
C3 C8 1.400(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(4) . ?
C8 C9 1.490(5) . ?
C9 C10 1.421(4) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.330(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.346(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(5) . ?
C17 C22 1.396(5) . ?
C18 C19 1.385(5) . ?
C18 C26 1.521(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C22 C23 1.501(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.527(6) . ?
C23 C25 1.531(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.515(6) . ?
C26 C28 1.508(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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 Pd1 O1 78.02(9) . . ?
N1 Pd1 N2 173.10(10) . . ?
N2 Pd1 O1 95.12(10) . . ?
C11 Pd1 O1 172.70(13) . . ?
C11 Pd1 N1 94.88(13) . . ?
C11 Pd1 N2 92.00(13) . . ?
C2 O1 Pd1 112.1(2) . . ?
C1 N1 Pd1 116.2(2) . . ?
C1 N1 C17 116.6(3) . . ?
C17 N1 Pd1 127.21(19) . . ?
C12 N2 Pd1 117.7(2) . . ?
C16 N2 Pd1 126.9(3) . . ?
C16 N2 C12 115.0(3) . . ?
N1 C1 C2 114.1(3) . . ?
N1 C1 C10 127.7(3) . . ?
C10 C1 C2 118.1(3) . . ?
O1 C2 C1 119.4(3) . . ?
O1 C2 C3 120.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 C8 119.8(3) . . ?
C8 C3 C2 119.7(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C9 120.5(3) . . ?
C7 C8 C3 118.6(3) . . ?
C7 C8 C9 120.9(3) . . ?
O2 C9 C8 119.2(3) . . ?
O2 C9 C10 122.7(3) . . ?
C10 C9 C8 118.2(3) . . ?
C1 C10 C9 123.7(3) . . ?
C1 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
Pd1 C11 H11A 109.5 . . ?
Pd1 C11 H11B 109.5 . . ?
Pd1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12 117.8 . . ?
N2 C12 C13 124.4(3) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C15 117.5(4) . . ?
C15 C14 H14 121.2 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
N2 C16 C15 123.4(4) . . ?
N2 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 N1 119.0(3) . . ?
C18 C17 C22 121.2(3) . . ?
C22 C17 N1 119.9(3) . . ?
C17 C18 C26 120.8(3) . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C26 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C23 122.6(3) . . ?
C21 C22 C17 118.3(4) . . ?
C21 C22 C23 119.1(4) . . ?
C22 C23 H23 107.1 . . ?
C22 C23 C24 112.2(4) . . ?
C22 C23 C25 112.5(4) . . ?
C24 C23 H23 107.1 . . ?
C24 C23 C25 110.4(4) . . ?
C25 C23 H23 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26 106.9 . . ?
C27 C26 C18 113.6(4) . . ?
C27 C26 H26 106.9 . . ?
C28 C26 C18 112.5(4) . . ?
C28 C26 H26 106.9 . . ?
C28 C26 C27 109.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_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_mo_d8v17018_0m
_database_code_depnum_ccdc_archive 'CCDC 1853323'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_audit_creation_date             2017-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H40 N2 O2 Pd'
_chemical_formula_sum            'C49 H40 N2 O2 Pd'
_chemical_formula_weight         795.23
_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'
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                   10.4912(4)
_cell_length_b                   13.4734(6)
_cell_length_c                   14.7253(6)
_cell_angle_alpha                94.369(2)
_cell_angle_beta                 109.580(2)
_cell_angle_gamma                90.382(2)
_cell_volume                     1954.24(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.517
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1250 before and 0.0612 after correction. The Ratio of minimum to maximum transmission is 0.8439. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22183
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.614
_diffrn_ambient_temperature      300.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_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                6233
_reflns_number_total             7103
_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         1.502
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7103
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+5.5626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1233
_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. Rigid bond restraints
 C2, N1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C20, C21
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C18(H18), C32(H32)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C16(H16), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C)
;
_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
Pd01 Pd 0.77491(3) 0.61419(3) 0.30884(3) 0.03428(12) Uani 1 1 d . . . . .
O1 O 0.6018(3) 0.5117(2) 0.2718(3) 0.0453(8) Uani 1 1 d . . . . .
O2 O 0.1367(4) 0.7010(3) 0.1653(3) 0.0788(13) Uani 1 1 d . . . . .
N1 N 0.6200(3) 0.7075(2) 0.2748(2) 0.0299(7) Uani 1 1 d . U . . .
N2 N 0.9160(4) 0.5050(3) 0.3377(3) 0.0438(10) Uani 1 1 d . . . . .
C1 C 0.9197(4) 0.7215(4) 0.3389(4) 0.0472(12) Uani 1 1 d . . . . .
H1A H 0.967507 0.713058 0.293624 0.071 Uiso 1 1 calc GR . . . .
H1B H 0.981827 0.717340 0.403308 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.879229 0.785404 0.334141 0.071 Uiso 1 1 calc GR . . . .
C2 C 0.4903(4) 0.6614(3) 0.2443(3) 0.0319(9) Uani 1 1 d . U . . .
C3 C 0.3724(4) 0.7113(4) 0.2194(3) 0.0393(11) Uani 1 1 d . . . . .
H3 H 0.375390 0.780595 0.225893 0.047 Uiso 1 1 calc R . . . .
C4 C 0.2455(5) 0.6591(4) 0.1838(4) 0.0481(12) Uani 1 1 d . . . . .
C5 C 0.2451(5) 0.5483(4) 0.1676(4) 0.0473(12) Uani 1 1 d . . . . .
C6 C 0.1249(6) 0.4941(5) 0.1197(4) 0.0672(17) Uani 1 1 d . . . . .
H6 H 0.043765 0.526823 0.097625 0.081 Uiso 1 1 calc R . . . .
C7 C 0.1261(7) 0.3919(5) 0.1051(5) 0.083(2) Uani 1 1 d . . . . .
H7 H 0.045881 0.356180 0.071324 0.100 Uiso 1 1 calc R . . . .
C8 C 0.2442(7) 0.3423(5) 0.1397(5) 0.081(2) Uani 1 1 d . . . . .
H8 H 0.243084 0.273181 0.131263 0.097 Uiso 1 1 calc R . . . .
C9 C 0.3638(6) 0.3945(4) 0.1866(5) 0.0628(16) Uani 1 1 d . . . . .
H9 H 0.443953 0.360876 0.209830 0.075 Uiso 1 1 calc R . . . .
C10 C 0.3647(5) 0.4974(4) 0.1993(4) 0.0433(11) Uani 1 1 d . . . . .
C11 C 0.4919(4) 0.5580(4) 0.2416(3) 0.0390(11) Uani 1 1 d . . . . .
C12 C 0.6290(4) 0.8126(3) 0.2756(3) 0.0275(9) Uani 1 1 d . . . . .
C13 C 0.6464(4) 0.8718(3) 0.3616(3) 0.0291(9) Uani 1 1 d . . . . .
C14 C 0.6469(4) 0.9746(3) 0.3594(3) 0.0354(10) Uani 1 1 d . . . . .
H14 H 0.655476 1.014236 0.415806 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6350(4) 1.0199(3) 0.2759(3) 0.0362(10) Uani 1 1 d . . . . .
C16 C 0.6298(4) 0.9597(3) 0.1941(3) 0.0356(10) Uani 1 1 d . . . . .
H16 H 0.628232 0.989315 0.138686 0.043 Uiso 1 1 calc R . . . .
C17 C 0.6268(4) 0.8564(3) 0.1921(3) 0.0306(9) Uani 1 1 d . . . . .
C18 C 0.6261(5) 0.7895(3) 0.1033(3) 0.0364(10) Uani 1 1 d . . . . .
H18 H 0.672056 0.729125 0.128105 0.044 Uiso 1 1 calc R . . . .
C19 C 0.4852(5) 0.7548(4) 0.0358(3) 0.0490(13) Uani 1 1 d . . . . .
C20 C 0.3775(6) 0.8163(5) 0.0154(4) 0.0639(15) Uani 1 1 d . U . . .
H20 H 0.388563 0.880578 0.045341 0.077 Uiso 1 1 calc R . . . .
C21 C 0.2505(7) 0.7831(7) -0.0506(5) 0.088(2) Uani 1 1 d . U . . .
H21 H 0.176801 0.824328 -0.065299 0.106 Uiso 1 1 calc R . . . .
C22 C 0.2399(9) 0.6879(7) -0.0920(6) 0.101(2) Uani 1 1 d . U . . .
H22 H 0.156906 0.665436 -0.136666 0.121 Uiso 1 1 calc R . . . .
C23 C 0.3414(9) 0.6254(7) -0.0722(6) 0.104(3) Uani 1 1 d . U . . .
H23 H 0.328254 0.560541 -0.100847 0.125 Uiso 1 1 calc R . . . .
C24 C 0.4679(7) 0.6588(5) -0.0078(5) 0.0766(18) Uani 1 1 d . U . . .
H24 H 0.540429 0.616498 0.005716 0.092 Uiso 1 1 calc R . . . .
C25 C 0.7093(4) 0.8346(3) 0.0486(3) 0.0350(10) Uani 1 1 d . . . . .
C26 C 0.8475(5) 0.8194(4) 0.0765(3) 0.0439(11) Uani 1 1 d . . . . .
H26 H 0.887657 0.782069 0.128667 0.053 Uiso 1 1 calc R . . . .
C27 C 0.9263(5) 0.8583(4) 0.0285(4) 0.0534(14) Uani 1 1 d . . . . .
H27 H 1.018597 0.847036 0.048270 0.064 Uiso 1 1 calc R . . . .
C28 C 0.8691(6) 0.9132(4) -0.0477(4) 0.0577(15) Uani 1 1 d . . . . .
H28 H 0.922036 0.939719 -0.080160 0.069 Uiso 1 1 calc R . . . .
C29 C 0.7332(6) 0.9293(4) -0.0764(4) 0.0605(15) Uani 1 1 d . . . . .
H29 H 0.693666 0.966685 -0.128656 0.073 Uiso 1 1 calc R . . . .
C30 C 0.6544(5) 0.8903(4) -0.0282(4) 0.0481(12) Uani 1 1 d . . . . .
H30 H 0.562306 0.902147 -0.048353 0.058 Uiso 1 1 calc R . . . .
C31 C 0.6343(6) 1.1318(4) 0.2752(4) 0.0589(15) Uani 1 1 d . . . . .
H31A H 0.678671 1.152071 0.231900 0.088 Uiso 1 1 calc GR . . . .
H31B H 0.681335 1.161578 0.339296 0.088 Uiso 1 1 calc GR . . . .
H31C H 0.542593 1.153044 0.254103 0.088 Uiso 1 1 calc GR . . . .
C32 C 0.6716(4) 0.8207(3) 0.4547(3) 0.0321(9) Uani 1 1 d . . . . .
H32 H 0.726978 0.763553 0.449859 0.038 Uiso 1 1 calc R . . . .
C33 C 0.5427(5) 0.7772(3) 0.4644(3) 0.0367(10) Uani 1 1 d . . . . .
C34 C 0.5421(6) 0.6827(4) 0.4948(4) 0.0612(15) Uani 1 1 d . . . . .
H34 H 0.620136 0.646044 0.509439 0.073 Uiso 1 1 calc R . . . .
C35 C 0.4248(7) 0.6426(5) 0.5035(5) 0.081(2) Uani 1 1 d . . . . .
H35 H 0.425591 0.579789 0.525874 0.097 Uiso 1 1 calc R . . . .
C36 C 0.3079(6) 0.6947(5) 0.4794(5) 0.0718(18) Uani 1 1 d . . . . .
H36 H 0.229218 0.666921 0.484091 0.086 Uiso 1 1 calc R . . . .
C37 C 0.3079(6) 0.7869(5) 0.4486(4) 0.0614(15) Uani 1 1 d . . . . .
H37 H 0.228977 0.822601 0.432523 0.074 Uiso 1 1 calc R . . . .
C38 C 0.4242(5) 0.8284(4) 0.4408(4) 0.0479(12) Uani 1 1 d . . . . .
H38 H 0.422535 0.891692 0.419369 0.057 Uiso 1 1 calc R . . . .
C39 C 0.7578(5) 0.8868(3) 0.5446(3) 0.0374(10) Uani 1 1 d . . . . .
C40 C 0.7102(6) 0.9238(4) 0.6159(4) 0.0539(13) Uani 1 1 d . . . . .
H40 H 0.622211 0.907890 0.612340 0.065 Uiso 1 1 calc R . . . .
C41 C 0.7944(8) 0.9857(5) 0.6942(4) 0.0766(19) Uani 1 1 d . . . . .
H41 H 0.761058 1.011981 0.741718 0.092 Uiso 1 1 calc R . . . .
C42 C 0.9239(8) 1.0075(5) 0.7014(4) 0.081(2) Uani 1 1 d . . . . .
H42 H 0.979591 1.047442 0.754322 0.098 Uiso 1 1 calc R . . . .
C43 C 0.9723(6) 0.9710(5) 0.6312(5) 0.0690(18) Uani 1 1 d . . . . .
H43 H 1.060997 0.986207 0.635866 0.083 Uiso 1 1 calc R . . . .
C44 C 0.8898(5) 0.9115(4) 0.5533(4) 0.0517(13) Uani 1 1 d . . . . .
H44 H 0.923622 0.887384 0.505308 0.062 Uiso 1 1 calc R . . . .
C45 C 0.8762(6) 0.4182(4) 0.3605(5) 0.0670(17) Uani 1 1 d . . . . .
H45 H 0.791154 0.412962 0.366738 0.080 Uiso 1 1 calc R . . . .
C46 C 0.9562(6) 0.3375(5) 0.3749(5) 0.0761(19) Uani 1 1 d . . . . .
H46 H 0.926441 0.278783 0.391863 0.091 Uiso 1 1 calc R . . . .
C47 C 1.0798(6) 0.3436(5) 0.3644(5) 0.0686(17) Uani 1 1 d . . . . .
H47 H 1.135245 0.289036 0.373438 0.082 Uiso 1 1 calc R . . . .
C48 C 1.1207(6) 0.4304(5) 0.3404(5) 0.0686(17) Uani 1 1 d . . . . .
H48 H 1.204889 0.436344 0.332865 0.082 Uiso 1 1 calc R . . . .
C49 C 1.0363(5) 0.5095(4) 0.3275(4) 0.0583(15) Uani 1 1 d . . . . .
H49 H 1.065117 0.568714 0.310804 0.070 Uiso 1 1 calc R . . . .


_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
Pd01 O1 2.166(3) . ?
Pd01 N1 2.013(3) . ?
Pd01 N2 2.059(4) . ?
Pd01 C1 2.004(4) . ?
O1 C11 1.274(5) . ?
O2 C4 1.233(6) . ?
N1 C2 1.405(5) . ?
N1 C12 1.418(5) . ?
N2 C45 1.343(7) . ?
N2 C49 1.321(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.364(6) . ?
C2 C11 1.392(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.416(6) . ?
C4 C5 1.494(7) . ?
C5 C6 1.391(7) . ?
C5 C10 1.389(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(7) . ?
C10 C11 1.478(6) . ?
C12 C13 1.400(6) . ?
C12 C17 1.397(6) . ?
C13 C14 1.388(6) . ?
C13 C32 1.526(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(6) . ?
C15 C16 1.385(6) . ?
C15 C31 1.509(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(6) . ?
C17 C18 1.529(6) . ?
C18 H18 0.9800 . ?
C18 C19 1.525(6) . ?
C18 C25 1.523(6) . ?
C19 C20 1.370(8) . ?
C19 C24 1.382(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.406(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.330(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(6) . ?
C25 C30 1.369(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.359(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(7) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.524(6) . ?
C32 C39 1.539(6) . ?
C33 C34 1.382(7) . ?
C33 C38 1.379(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.355(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.381(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.368(7) . ?
C39 C44 1.384(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.403(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.356(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.358(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.364(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.359(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.355(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(7) . ?
C49 H49 0.9300 . ?

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 Pd01 O1 78.26(12) . . ?
N1 Pd01 N2 173.10(15) . . ?
N2 Pd01 O1 94.91(14) . . ?
C1 Pd01 O1 173.40(16) . . ?
C1 Pd01 N1 95.15(17) . . ?
C1 Pd01 N2 91.67(18) . . ?
C11 O1 Pd01 110.6(3) . . ?
C2 N1 Pd01 115.3(3) . . ?
C2 N1 C12 117.9(3) . . ?
C12 N1 Pd01 126.8(3) . . ?
C45 N2 Pd01 116.2(3) . . ?
C49 N2 Pd01 126.2(4) . . ?
C49 N2 C45 117.4(4) . . ?
Pd01 C1 H1A 109.5 . . ?
Pd01 C1 H1B 109.5 . . ?
Pd01 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 124.4(4) . . ?
C3 C2 C11 122.0(4) . . ?
C11 C2 N1 113.6(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
O2 C4 C3 123.0(5) . . ?
O2 C4 C5 119.1(5) . . ?
C3 C4 C5 117.9(4) . . ?
C6 C5 C4 120.5(5) . . ?
C10 C5 C4 120.7(4) . . ?
C10 C5 C6 118.7(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(6) . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C11 117.2(4) . . ?
C9 C10 C5 120.7(5) . . ?
C9 C10 C11 122.0(5) . . ?
O1 C11 C2 122.0(4) . . ?
O1 C11 C10 117.4(4) . . ?
C2 C11 C10 120.5(4) . . ?
C13 C12 N1 119.7(4) . . ?
C17 C12 N1 119.9(4) . . ?
C17 C12 C13 120.3(4) . . ?
C12 C13 C32 118.6(4) . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 C32 122.7(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(4) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 C31 120.9(4) . . ?
C16 C15 C31 121.0(4) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C18 119.1(4) . . ?
C16 C17 C12 118.6(4) . . ?
C16 C17 C18 122.3(4) . . ?
C17 C18 H18 105.9 . . ?
C19 C18 C17 114.3(4) . . ?
C19 C18 H18 105.9 . . ?
C25 C18 C17 112.5(4) . . ?
C25 C18 H18 105.9 . . ?
C25 C18 C19 111.7(4) . . ?
C20 C19 C18 122.2(5) . . ?
C20 C19 C24 119.5(5) . . ?
C24 C19 C18 118.3(5) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 121.4 . . ?
C22 C21 C20 117.2(8) . . ?
C22 C21 H21 121.4 . . ?
C21 C22 H22 118.1 . . ?
C23 C22 C21 123.8(8) . . ?
C23 C22 H22 118.1 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(8) . . ?
C24 C23 H23 120.5 . . ?
C19 C24 C23 119.9(7) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C18 119.6(4) . . ?
C30 C25 C18 123.0(4) . . ?
C30 C25 C26 117.4(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 121.3(5) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C15 C31 H31A 109.5 . . ?
C15 C31 H31B 109.5 . . ?
C15 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 C32 H32 105.7 . . ?
C13 C32 C39 112.2(3) . . ?
C33 C32 C13 113.1(3) . . ?
C33 C32 H32 105.7 . . ?
C33 C32 C39 113.6(4) . . ?
C39 C32 H32 105.7 . . ?
C34 C33 C32 119.7(4) . . ?
C38 C33 C32 121.8(4) . . ?
C38 C33 C34 118.4(5) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(6) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(6) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.9(5) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C32 123.5(4) . . ?
C40 C39 C44 118.1(5) . . ?
C44 C39 C32 118.4(4) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(6) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(6) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(6) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.5(6) . . ?
C43 C44 H44 119.2 . . ?
N2 C45 H45 118.9 . . ?
N2 C45 C46 122.3(5) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.5(6) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.9(5) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.1(6) . . ?
C49 C48 H48 120.4 . . ?
N2 C49 C48 122.9(5) . . ?
N2 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
