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#$Date: 2020-05-28 01:51:59 +0300 (Thu, 28 May 2020) $
#$Revision: 252397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135033
loop_
_publ_author_name
'Zhou, Xue-Quan'
'Xiao, Ming'
'Vadde, Ramu'
'Hilgendorf, Jonathan'
'Li, Xuezhao'
'Papadopoulou, Panagiota'
'Siegler, Maxime A.'
'Kros, Alexander'
'Sun, Wen'
'Bonnet, Sylvestre'
_publ_section_title
;
 The self-assembly of a cyclometalated palladium photosensitizer into
 proteins-stabilized nanorods triggered drug uptake in vitro and in vivo.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01369
_journal_year                    2020
_chemical_formula_moiety         'C22 H17 N4 Pd, F6 P'
_chemical_formula_sum            'C22 H17 F6 N4 P Pd'
_chemical_formula_weight         588.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.159(2)
_cell_angle_beta                 95.1949(18)
_cell_angle_gamma                100.328(2)
_cell_formula_units_Z            2
_cell_length_a                   7.13321(15)
_cell_length_b                   12.3984(3)
_cell_length_c                   12.5417(3)
_cell_measurement_reflns_used    10002
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.93
_cell_volume                     1002.98(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.983
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0245
_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)+(0.0193P)²+0.9249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4258
_reflns_number_total             4607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01369_si_002.cif
_cod_data_source_block           1_PF6
_cod_database_code               4135033
_shelx_shelxl_version_number     2018/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.802
_oxdiff_exptl_absorpt_empirical_full_max 1.658
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.21594(2) 0.51620(2) 0.45754(2) 0.01269(5) Uani 1 1 d . . . . .
C1 C 0.3053(3) 0.6726(2) 0.72470(19) 0.0216(5) Uani 1 1 d . . . . .
H1 H 0.294199 0.738627 0.705002 0.026 Uiso 1 1 calc R U . . .
C2 C 0.3371(3) 0.6901(2) 0.84011(19) 0.0258(5) Uani 1 1 d . . . . .
H2 H 0.346679 0.766343 0.898567 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3550(3) 0.5948(2) 0.86940(19) 0.0263(5) Uani 1 1 d . . . . .
H3 H 0.373168 0.603854 0.948399 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3461(3) 0.4863(2) 0.78228(19) 0.0225(5) Uani 1 1 d . . . . .
H4 H 0.360142 0.420151 0.801022 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3164(3) 0.47399(19) 0.66647(18) 0.0163(4) Uani 1 1 d . . . . .
C6 C 0.3139(3) 0.36343(19) 0.56886(18) 0.0161(4) Uani 1 1 d . . . . .
C7 C 0.3614(3) 0.2666(2) 0.58438(19) 0.0195(4) Uani 1 1 d . . . . .
H7 H 0.390951 0.267519 0.660135 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3654(3) 0.1677(2) 0.4873(2) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.406196 0.102146 0.496301 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3104(3) 0.1648(2) 0.3788(2) 0.0205(5) Uani 1 1 d . . . . .
H9 H 0.313014 0.096947 0.312551 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2496(3) 0.26182(19) 0.36435(18) 0.0168(4) Uani 1 1 d . . . . .
C11 C 0.1064(4) 0.1261(2) 0.1642(2) 0.0272(5) Uani 1 1 d . . . . .
H11A H 0.213286 0.099592 0.126029 0.041 Uiso 1 1 calc R U . . .
H11B H 0.002898 0.124369 0.106245 0.041 Uiso 1 1 calc R U . . .
H11C H 0.056649 0.073031 0.202306 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1755(3) 0.34109(19) 0.21279(17) 0.0165(4) Uani 1 1 d . . . . .
C13 C 0.1695(3) 0.3144(2) 0.09305(18) 0.0211(5) Uani 1 1 d . . . . .
H13 H 0.166711 0.235609 0.042093 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1677(3) 0.4013(2) 0.04949(18) 0.0229(5) Uani 1 1 d . . . . .
H14 H 0.166343 0.382588 -0.031049 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1677(3) 0.5161(2) 0.12232(19) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.165615 0.576318 0.092501 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1710(3) 0.54113(19) 0.23951(18) 0.0160(4) Uani 1 1 d . . . . .
C17 C 0.1801(3) 0.45553(17) 0.28617(16) 0.0146(4) Uani 0.58(2) 1 d . . P A 1
N2' N 0.1801(3) 0.45553(17) 0.28617(16) 0.0146(4) Uani 0.42(2) 1 d . . P A 2
C18 C 0.1606(3) 0.65849(19) 0.32215(18) 0.0152(4) Uani 1 1 d . . . . .
C19 C 0.1381(3) 0.7523(2) 0.2904(2) 0.0211(5) Uani 1 1 d . . . . .
H19 H 0.132514 0.743540 0.211632 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1240(3) 0.8585(2) 0.3738(2) 0.0244(5) Uani 1 1 d . . . . .
H20 H 0.111044 0.923824 0.353439 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1290(3) 0.8682(2) 0.4870(2) 0.0227(5) Uani 1 1 d . . . . .
H21 H 0.119189 0.940116 0.545935 0.027 Uiso 1 1 calc R U . . .
C22 C 0.1484(3) 0.7714(2) 0.51321(19) 0.0190(4) Uani 1 1 d . . . . .
H22 H 0.148556 0.777999 0.591073 0.023 Uiso 1 1 calc R U . . .
N1 N 0.2889(2) 0.56658(16) 0.63826(15) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.2619(3) 0.36350(17) 0.45936(16) 0.0152(4) Uani 0.58(2) 1 d . . P A 1
C17' C 0.2619(3) 0.36350(17) 0.45936(16) 0.0152(4) Uani 0.42(2) 1 d . . P A 2
N3 N 0.1770(3) 0.24943(16) 0.25241(15) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.1672(2) 0.66813(15) 0.43405(15) 0.0151(4) Uani 1 1 d . . . . .
P1 P 0.58530(8) 0.91020(5) 0.18194(5) 0.01916(12) Uani 1 1 d . . . . .
F1 F 0.5365(2) 0.92719(13) 0.30828(11) 0.0330(3) Uani 1 1 d . . . . .
F2 F 0.8045(2) 0.91561(16) 0.22632(15) 0.0440(4) Uani 1 1 d . . . . .
F3 F 0.6343(2) 0.89458(13) 0.05673(11) 0.0343(4) Uani 1 1 d . . . . .
F4 F 0.3649(2) 0.90451(16) 0.13898(13) 0.0405(4) Uani 1 1 d . . . . .
F5 F 0.5337(2) 0.76900(13) 0.14540(13) 0.0403(4) Uani 1 1 d . . . . .
F6 F 0.6359(2) 1.05119(12) 0.21913(12) 0.0354(4) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C17' 92.19(8) . . ?
C17 Pd1 N2 92.19(8) . . ?
N2' Pd1 N4 80.94(7) . . ?
C17 Pd1 N4 80.94(7) . . ?
C17' Pd1 N4 173.09(7) . . ?
N2 Pd1 N4 173.09(7) . . ?
N2' Pd1 N1 171.10(7) . . ?
C17 Pd1 N1 171.10(7) . . ?
C17' Pd1 N1 81.00(7) . . ?
N2 Pd1 N1 81.00(7) . . ?
N4 Pd1 N1 105.77(7) . . ?
N1 C1 C2 123.2(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.7(2) . . ?
N1 C5 C6 115.94(18) . . ?
C4 C5 C6 123.3(2) . . ?
C7 C6 C17' 122.2(2) . . ?
C7 C6 N2 122.2(2) . . ?
C7 C6 C5 122.45(19) . . ?
C17' C6 C5 115.33(18) . . ?
N2 C6 C5 115.33(18) . . ?
C6 C7 C8 118.8(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C17' C10 N3 122.28(19) . . ?
N2 C10 N3 122.28(19) . . ?
C17' C10 C9 119.57(19) . . ?
N2 C10 C9 119.57(19) . . ?
N3 C10 C9 118.15(19) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2' C12 N3 122.39(18) . . ?
C17 C12 N3 122.39(18) . . ?
N2' C12 C13 119.4(2) . . ?
C17 C12 C13 119.4(2) . . ?
N3 C12 C13 118.22(19) . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 N2' 121.9(2) . . ?
C15 C16 C17 121.9(2) . . ?
C15 C16 C18 122.40(19) . . ?
N2' C16 C18 115.64(18) . . ?
C17 C16 C18 115.64(18) . . ?
C12 C17 C16 119.00(18) . . ?
C12 C17 Pd1 126.11(15) . . ?
C16 C17 Pd1 114.77(14) . . ?
C12 N2' C16 119.00(18) . . ?
C12 N2' Pd1 126.11(15) . . ?
C16 N2' Pd1 114.77(14) . . ?
N4 C18 C19 121.40(19) . . ?
N4 C18 C16 114.76(18) . . ?
C19 C18 C16 123.79(19) . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 118.7(2) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
N4 C22 C21 123.3(2) . . ?
N4 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C1 N1 C5 118.33(18) . . ?
C1 N1 Pd1 129.59(15) . . ?
C5 N1 Pd1 112.05(14) . . ?
C10 N2 C6 118.51(18) . . ?
C10 N2 Pd1 126.24(15) . . ?
C6 N2 Pd1 115.25(14) . . ?
C10 C17' C6 118.51(18) . . ?
C10 C17' Pd1 126.24(15) . . ?
C6 C17' Pd1 115.25(14) . . ?
C10 N3 C12 126.45(18) . . ?
C10 N3 C11 116.90(18) . . ?
C12 N3 C11 116.50(18) . . ?
C22 N4 C18 117.78(18) . . ?
C22 N4 Pd1 129.24(15) . . ?
C18 N4 Pd1 112.94(13) . . ?
F3 P1 F2 90.19(9) . . ?
F3 P1 F4 90.54(8) . . ?
F2 P1 F4 179.24(9) . . ?
F3 P1 F6 89.59(8) . . ?
F2 P1 F6 90.00(9) . . ?
F4 P1 F6 90.20(9) . . ?
F3 P1 F1 179.49(9) . . ?
F2 P1 F1 89.79(9) . . ?
F4 P1 F1 89.47(8) . . ?
F6 P1 F1 89.90(8) . . ?
F3 P1 F5 90.79(8) . . ?
F2 P1 F5 90.15(10) . . ?
F4 P1 F5 89.65(9) . . ?
F6 P1 F5 179.59(9) . . ?
F1 P1 F5 89.72(8) . . ?
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' 1.9786(18) . ?
Pd1 C17 1.9786(18) . ?
Pd1 C17' 1.9860(19) . ?
Pd1 N2 1.9860(19) . ?
Pd1 N4 2.0912(18) . ?
Pd1 N1 2.1086(17) . ?
C1 N1 1.346(3) . ?
C1 C2 1.375(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.357(3) . ?
C5 C6 1.468(3) . ?
C6 C7 1.377(3) . ?
C6 C17' 1.390(3) . ?
C6 N2 1.390(3) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(3) . ?
C9 H9 0.9500 . ?
C10 C17' 1.369(3) . ?
C10 N2 1.369(3) . ?
C10 N3 1.395(3) . ?
C11 N3 1.489(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2' 1.377(3) . ?
C12 C17 1.377(3) . ?
C12 N3 1.396(3) . ?
C12 C13 1.411(3) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 N2' 1.393(3) . ?
C16 C17 1.393(3) . ?
C16 C18 1.470(3) . ?
C18 N4 1.361(3) . ?
C18 C19 1.388(3) . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 N4 1.346(3) . ?
C22 H22 0.9500 . ?
P1 F3 1.5905(14) . ?
P1 F2 1.5931(16) . ?
P1 F4 1.5958(16) . ?
P1 F6 1.5994(15) . ?
P1 F1 1.6005(14) . ?
P1 F5 1.6031(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 N1 -2.5(3) . . . . ?
C3 C4 C5 C6 177.1(2) . . . . ?
N1 C5 C6 C7 172.41(19) . . . . ?
C4 C5 C6 C7 -7.2(3) . . . . ?
N1 C5 C6 C17' -7.0(3) . . . . ?
C4 C5 C6 C17' 173.39(19) . . . . ?
N1 C5 C6 N2 -7.0(3) . . . . ?
C4 C5 C6 N2 173.39(19) . . . . ?
C17' C6 C7 C8 2.8(3) . . . . ?
N2 C6 C7 C8 2.8(3) . . . . ?
C5 C6 C7 C8 -176.61(19) . . . . ?
C6 C7 C8 C9 -4.2(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C17' 5.7(3) . . . . ?
C8 C9 C10 N2 5.7(3) . . . . ?
C8 C9 C10 N3 -173.7(2) . . . . ?
N2' C12 C13 C14 -0.2(3) . . . . ?
C17 C12 C13 C14 -0.2(3) . . . . ?
N3 C12 C13 C14 179.9(2) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 N2' 2.0(3) . . . . ?
C14 C15 C16 C17 2.0(3) . . . . ?
C14 C15 C16 C18 -176.6(2) . . . . ?
N3 C12 C17 C16 -177.63(19) . . . . ?
C13 C12 C17 C16 2.5(3) . . . . ?
N3 C12 C17 Pd1 6.7(3) . . . . ?
C13 C12 C17 Pd1 -173.23(15) . . . . ?
C15 C16 C17 C12 -3.5(3) . . . . ?
C18 C16 C17 C12 175.21(18) . . . . ?
C15 C16 C17 Pd1 172.73(16) . . . . ?
C18 C16 C17 Pd1 -8.6(2) . . . . ?
N3 C12 N2' C16 -177.63(19) . . . . ?
C13 C12 N2' C16 2.5(3) . . . . ?
N3 C12 N2' Pd1 6.7(3) . . . . ?
C13 C12 N2' Pd1 -173.23(15) . . . . ?
C15 C16 N2' C12 -3.5(3) . . . . ?
C18 C16 N2' C12 175.21(18) . . . . ?
C15 C16 N2' Pd1 172.73(16) . . . . ?
C18 C16 N2' Pd1 -8.6(2) . . . . ?
C15 C16 C18 N4 -179.48(19) . . . . ?
N2' C16 C18 N4 1.9(3) . . . . ?
C17 C16 C18 N4 1.9(3) . . . . ?
C15 C16 C18 C19 3.0(3) . . . . ?
N2' C16 C18 C19 -175.7(2) . . . . ?
C17 C16 C18 C19 -175.7(2) . . . . ?
N4 C18 C19 C20 0.7(3) . . . . ?
C16 C18 C19 C20 178.0(2) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 N4 1.5(3) . . . . ?
C2 C1 N1 C5 -3.9(3) . . . . ?
C2 C1 N1 Pd1 173.88(16) . . . . ?
C4 C5 N1 C1 4.8(3) . . . . ?
C6 C5 N1 C1 -174.76(18) . . . . ?
C4 C5 N1 Pd1 -173.36(16) . . . . ?
C6 C5 N1 Pd1 7.1(2) . . . . ?
N3 C10 N2 C6 172.35(18) . . . . ?
C9 C10 N2 C6 -7.0(3) . . . . ?
N3 C10 N2 Pd1 -8.7(3) . . . . ?
C9 C10 N2 Pd1 171.95(15) . . . . ?
C7 C6 N2 C10 2.9(3) . . . . ?
C5 C6 N2 C10 -177.65(17) . . . . ?
C7 C6 N2 Pd1 -176.18(16) . . . . ?
C5 C6 N2 Pd1 3.3(2) . . . . ?
N3 C10 C17' C6 172.35(18) . . . . ?
C9 C10 C17' C6 -7.0(3) . . . . ?
N3 C10 C17' Pd1 -8.7(3) . . . . ?
C9 C10 C17' Pd1 171.95(15) . . . . ?
C7 C6 C17' C10 2.9(3) . . . . ?
C5 C6 C17' C10 -177.65(17) . . . . ?
C7 C6 C17' Pd1 -176.18(16) . . . . ?
C5 C6 C17' Pd1 3.3(2) . . . . ?
C17' C10 N3 C12 25.5(3) . . . . ?
N2 C10 N3 C12 25.5(3) . . . . ?
C9 C10 N3 C12 -155.1(2) . . . . ?
C17' C10 N3 C11 -159.06(19) . . . . ?
N2 C10 N3 C11 -159.06(19) . . . . ?
C9 C10 N3 C11 20.3(3) . . . . ?
N2' C12 N3 C10 -24.5(3) . . . . ?
C17 C12 N3 C10 -24.5(3) . . . . ?
C13 C12 N3 C10 155.4(2) . . . . ?
N2' C12 N3 C11 160.1(2) . . . . ?
C17 C12 N3 C11 160.1(2) . . . . ?
C13 C12 N3 C11 -20.0(3) . . . . ?
C21 C22 N4 C18 -2.0(3) . . . . ?
C21 C22 N4 Pd1 175.59(16) . . . . ?
C19 C18 N4 C22 0.9(3) . . . . ?
C16 C18 N4 C22 -176.69(18) . . . . ?
C19 C18 N4 Pd1 -177.09(16) . . . . ?
C16 C18 N4 Pd1 5.3(2) . . . . ?
