#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:52:22 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707828.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_7707828
loop_
_publ_author_name
'Zivkovic, Kristina'
'Baldauf, Lilia M.'
'Cryder, Jessica L.'
'Villaseñor, Alexa'
'Reyes, Valeria'
'Bernier, Lauren E.'
'Thomas, Theresa J.'
'O'Toole, Maxwell'
'Fulton, Kayleen'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Daley, Christopher J. A.'
_publ_section_title
;
 Chiral tridentate bis(oxazol-2-ylimino) isoindoline-based pincer ligands:
 isolation and characterization via deligation from in situ
 prepared Cd-ligand complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10041
_journal_page_last               10049
_journal_paper_doi               10.1039/d0dt02531c
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H27 N5 O4 Pd'
_chemical_formula_sum            'C22 H27 N5 O4 Pd'
_chemical_formula_weight         531.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-15 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.441(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6646(5)
_cell_length_b                   12.2835(10)
_cell_length_c                   13.5762(10)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.744
_cell_measurement_theta_min      2.240
_cell_volume                     1106.40(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12875
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         1.507
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0469 before and 0.0436 after correction. The Ratio of minimum to maximum transmission is 0.7271. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_recrystallization_method
'Slow evaporation acetone:pentane solution (10:1) of compound.'
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 1953 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                4476
_reflns_number_total             5069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02531c2.cif
_cod_data_source_block           test4_c
_cod_depositor_comments
'Adding full bibliography for 7707825--7707829.cif.'
_cod_database_code               7707828
_shelxl_version_number           2014/6
_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.
;
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.875
_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 Ternary CH refined with riding coordinates:
 C15(H15), C1(H1), C14(H14), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C8(H8)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C20(H20A,H20B,
 H20C), C16(H16A,H16B,H16C)
;
_olex2_submission_original_sample_id KZ-1-58
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.49914(4) 0.50567(4) 0.26823(2) 0.01796(9) Uani 1 1 d . . . . .
O3 O 0.7496(4) 0.5002(6) 0.1953(2) 0.0234(6) Uani 1 1 d . . . . .
O2 O 0.6211(5) 0.7911(3) 0.4268(2) 0.0247(7) Uani 1 1 d . . . . .
O1 O 0.1771(5) 0.2218(3) 0.1949(2) 0.0243(8) Uani 1 1 d . . . . .
N3 N 0.2790(5) 0.5104(8) 0.3565(2) 0.0199(8) Uani 1 1 d . . . . .
N1 N 0.3924(6) 0.3623(3) 0.2163(3) 0.0184(8) Uani 1 1 d . . . . .
N5 N 0.5915(6) 0.6508(3) 0.3220(3) 0.0204(9) Uani 1 1 d . . . . .
O4 O 0.5985(5) 0.5201(4) 0.0423(2) 0.0333(10) Uani 1 1 d . . . . .
N2 N 0.1079(6) 0.3410(3) 0.3136(3) 0.0209(8) Uani 1 1 d . . . . .
C15 C 0.6678(11) 0.2369(5) 0.1715(5) 0.0254(16) Uani 1 1 d . . . . .
H15 H 0.7676 0.2932 0.1975 0.030 Uiso 1 1 calc R . . . .
N4 N 0.3646(6) 0.6748(3) 0.4485(3) 0.0218(9) Uani 1 1 d . . . . .
C12 C 0.5251(7) 0.6991(4) 0.3961(3) 0.0208(10) Uani 1 1 d . . . . .
C5 C -0.0033(8) 0.4655(4) 0.4354(4) 0.0200(11) Uani 1 1 d . . . . .
C13 C 0.7890(8) 0.8018(4) 0.3671(4) 0.0253(11) Uani 1 1 d . . . . .
H13A H 0.9173 0.7824 0.4059 0.030 Uiso 1 1 calc R . . . .
H13B H 0.7990 0.8774 0.3425 0.030 Uiso 1 1 calc R . . . .
C1 C 0.4717(8) 0.2944(4) 0.1368(3) 0.0225(10) Uani 1 1 d . . . . .
H1 H 0.4931 0.3416 0.0787 0.027 Uiso 1 1 calc R . . . .
C10 C 0.0726(8) 0.5622(4) 0.4761(4) 0.0201(11) Uani 1 1 d . . . . .
C21 C 0.7476(6) 0.5081(9) 0.1015(3) 0.0242(9) Uani 1 1 d . . . . .
C14 C 0.7429(8) 0.7227(4) 0.2810(4) 0.0241(11) Uani 1 1 d . . . . .
H14 H 0.8663 0.6800 0.2695 0.029 Uiso 1 1 calc R . . . .
C6 C -0.1773(7) 0.4192(4) 0.4650(3) 0.0221(10) Uani 1 1 d . . . . .
H6 H -0.2315 0.3537 0.4364 0.026 Uiso 1 1 calc R . . . .
C2 C 0.2941(7) 0.2183(4) 0.1099(4) 0.0243(11) Uani 1 1 d . . . . .
H2A H 0.2128 0.2439 0.0495 0.029 Uiso 1 1 calc R . . . .
H2B H 0.3415 0.1434 0.0984 0.029 Uiso 1 1 calc R . . . .
C4 C 0.1325(7) 0.4323(4) 0.3617(3) 0.0192(10) Uani 1 1 d . . . . .
C22 C 0.9570(8) 0.5012(9) 0.0657(4) 0.0423(13) Uani 1 1 d . . . . .
H22A H 1.0496 0.5484 0.1065 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.9509 0.5248 -0.0035 0.063 Uiso 1 1 calc GR . . . .
H22C H 1.0052 0.4258 0.0709 0.063 Uiso 1 1 calc GR . . . .
C3 C 0.2351(7) 0.3143(4) 0.2430(3) 0.0209(10) Uani 1 1 d . . . . .
C9 C -0.0188(8) 0.6164(4) 0.5486(3) 0.0258(11) Uani 1 1 d . . . . .
H9 H 0.0335 0.6829 0.5760 0.031 Uiso 1 1 calc R . . . .
C7 C -0.2690(8) 0.4738(4) 0.5391(4) 0.0243(12) Uani 1 1 d . . . . .
H7 H -0.3878 0.4444 0.5621 0.029 Uiso 1 1 calc R . . . .
C18 C 0.6556(12) 0.7765(6) 0.1849(5) 0.0293(18) Uani 1 1 d . . . . .
H18 H 0.6199 0.7168 0.1362 0.035 Uiso 1 1 calc R . . . .
C11 C 0.2541(8) 0.5893(4) 0.4258(3) 0.0212(10) Uani 1 1 d . . . . .
C8 C -0.1909(9) 0.5692(4) 0.5795(4) 0.0280(12) Uani 1 1 d . . . . .
H8 H -0.2569 0.6037 0.6301 0.034 Uiso 1 1 calc R . . . .
C19 C 0.4657(9) 0.8413(4) 0.1947(4) 0.0343(13) Uani 1 1 d . . . . .
H19A H 0.3632 0.7939 0.2193 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.4153 0.8706 0.1299 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.4956 0.9014 0.2412 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.7488(9) 0.1818(5) 0.0817(5) 0.0437(16) Uani 1 1 d . . . . .
H17A H 0.6485 0.1302 0.0520 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.8739 0.1429 0.1030 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.7758 0.2373 0.0327 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.8172(10) 0.8468(5) 0.1423(4) 0.0384(15) Uani 1 1 d . . . . .
H20A H 0.8604 0.9044 0.1896 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.7612 0.8795 0.0799 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.9332 0.8012 0.1304 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.6435(9) 0.1555(4) 0.2534(4) 0.0392(14) Uani 1 1 d . . . . .
H16A H 0.6023 0.1937 0.3116 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.7720 0.1183 0.2709 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.5404 0.1019 0.2307 0.059 Uiso 1 1 calc GR . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 O3 172.15(13) . . ?
N3 Pd1 N1 88.9(3) . . ?
N3 Pd1 N5 88.4(3) . . ?
N1 Pd1 O3 94.6(2) . . ?
N5 Pd1 O3 88.2(2) . . ?
N5 Pd1 N1 177.02(16) . . ?
C21 O3 Pd1 123.7(3) . . ?
C12 O2 C13 105.9(3) . . ?
C3 O1 C2 105.0(3) . . ?
C4 N3 Pd1 125.5(5) . . ?
C11 N3 Pd1 125.5(5) . . ?
C11 N3 C4 109.0(3) . . ?
C1 N1 Pd1 127.2(3) . . ?
C3 N1 Pd1 125.2(3) . . ?
C3 N1 C1 107.5(4) . . ?
C12 N5 Pd1 125.5(3) . . ?
C12 N5 C14 108.4(4) . . ?
C14 N5 Pd1 126.0(3) . . ?
C4 N2 C3 119.9(4) . . ?
C1 C15 H15 108.2 . . ?
C1 C15 C17 108.3(6) . . ?
C17 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C16 C15 C1 112.7(5) . . ?
C16 C15 C17 111.2(6) . . ?
C11 N4 C12 120.3(4) . . ?
O2 C12 N4 113.2(4) . . ?
N5 C12 O2 116.2(4) . . ?
N5 C12 N4 130.5(4) . . ?
C10 C5 C4 106.5(5) . . ?
C6 C5 C10 121.4(5) . . ?
C6 C5 C4 132.1(5) . . ?
O2 C13 H13A 110.7 . . ?
O2 C13 H13B 110.7 . . ?
O2 C13 C14 105.1(4) . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
N1 C1 C15 112.7(4) . . ?
N1 C1 H1 109.4 . . ?
N1 C1 C2 101.2(4) . . ?
C15 C1 H1 109.4 . . ?
C15 C1 C2 114.5(4) . . ?
C2 C1 H1 109.4 . . ?
C5 C10 C11 107.0(5) . . ?
C9 C10 C5 122.0(5) . . ?
C9 C10 C11 131.0(5) . . ?
O3 C21 C22 113.0(4) . . ?
O4 C21 O3 126.5(4) . . ?
O4 C21 C22 120.5(4) . . ?
N5 C14 C13 100.7(4) . . ?
N5 C14 H14 110.2 . . ?
N5 C14 C18 111.0(5) . . ?
C13 C14 H14 110.2 . . ?
C18 C14 C13 114.2(5) . . ?
C18 C14 H14 110.2 . . ?
C5 C6 H6 121.7 . . ?
C5 C6 C7 116.6(4) . . ?
C7 C6 H6 121.7 . . ?
O1 C2 C1 104.7(4) . . ?
O1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N3 C4 C5 109.1(4) . . ?
N2 C4 N3 129.2(5) . . ?
N2 C4 C5 121.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C3 N2 111.7(4) . . ?
N1 C3 O1 117.0(4) . . ?
N1 C3 N2 131.3(4) . . ?
C10 C9 H9 121.7 . . ?
C10 C9 C8 116.7(5) . . ?
C8 C9 H9 121.7 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 H7 119.3 . . ?
C14 C18 H18 107.2 . . ?
C14 C18 C20 109.9(6) . . ?
C19 C18 C14 114.0(5) . . ?
C19 C18 H18 107.2 . . ?
C19 C18 C20 111.1(6) . . ?
C20 C18 H18 107.2 . . ?
N3 C11 C10 108.3(4) . . ?
N4 C11 N3 129.0(5) . . ?
N4 C11 C10 122.7(4) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.9(5) . . ?
C7 C8 H8 119.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 O3 2.021(3) . ?
Pd1 N3 1.981(3) . ?
Pd1 N1 2.002(4) . ?
Pd1 N5 2.002(4) . ?
O3 C21 1.277(5) . ?
O2 C12 1.345(6) . ?
O2 C13 1.449(6) . ?
O1 C2 1.454(5) . ?
O1 C3 1.348(6) . ?
N3 C4 1.375(8) . ?
N3 C11 1.372(9) . ?
N1 C1 1.499(6) . ?
N1 C3 1.285(6) . ?
N5 C12 1.281(6) . ?
N5 C14 1.488(6) . ?
O4 C21 1.226(5) . ?
N2 C4 1.300(6) . ?
N2 C3 1.377(6) . ?
C15 H15 1.0000 . ?
C15 C1 1.521(9) . ?
C15 C17 1.537(9) . ?
C15 C16 1.515(9) . ?
N4 C12 1.373(6) . ?
N4 C11 1.303(6) . ?
C5 C10 1.385(6) . ?
C5 C6 1.385(7) . ?
C5 C4 1.470(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.525(7) . ?
C10 C9 1.378(7) . ?
C10 C11 1.482(7) . ?
C21 C22 1.523(6) . ?
C14 H14 1.0000 . ?
C14 C18 1.528(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.386(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(7) . ?
C18 H18 1.0000 . ?
C18 C19 1.512(9) . ?
C18 C20 1.535(9) . ?
C8 H8 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 O3 C21 O4 0.1(15) . . . . ?
Pd1 O3 C21 C22 -179.9(7) . . . . ?
Pd1 N3 C4 N2 1.3(8) . . . . ?
Pd1 N3 C4 C5 -179.8(4) . . . . ?
Pd1 N3 C11 N4 -0.2(9) . . . . ?
Pd1 N3 C11 C10 -179.7(4) . . . . ?
Pd1 N1 C1 C15 74.1(5) . . . . ?
Pd1 N1 C1 C2 -163.1(3) . . . . ?
Pd1 N1 C3 O1 175.4(3) . . . . ?
Pd1 N1 C3 N2 -3.7(8) . . . . ?
Pd1 N5 C12 O2 173.5(3) . . . . ?
Pd1 N5 C12 N4 -9.2(8) . . . . ?
Pd1 N5 C14 C13 -165.3(3) . . . . ?
Pd1 N5 C14 C18 73.3(5) . . . . ?
O2 C13 C14 N5 -18.7(5) . . . . ?
O2 C13 C14 C18 100.4(5) . . . . ?
N1 C1 C2 O1 -20.3(5) . . . . ?
N5 C14 C18 C19 56.6(7) . . . . ?
N5 C14 C18 C20 -178.0(5) . . . . ?
C15 C1 C2 O1 101.3(5) . . . . ?
C12 O2 C13 C14 15.0(5) . . . . ?
C12 N5 C14 C13 16.6(5) . . . . ?
C12 N5 C14 C18 -104.7(5) . . . . ?
C12 N4 C11 N3 4.1(8) . . . . ?
C12 N4 C11 C10 -176.6(4) . . . . ?
C5 C10 C9 C8 0.3(7) . . . . ?
C5 C10 C11 N3 1.0(5) . . . . ?
C5 C10 C11 N4 -178.4(4) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C13 O2 C12 N5 -4.6(6) . . . . ?
C13 O2 C12 N4 177.7(4) . . . . ?
C13 C14 C18 C19 -56.5(7) . . . . ?
C13 C14 C18 C20 69.0(7) . . . . ?
C1 N1 C3 O1 -1.8(6) . . . . ?
C1 N1 C3 N2 179.1(5) . . . . ?
C10 C5 C6 C7 -1.3(7) . . . . ?
C10 C5 C4 N3 -2.5(5) . . . . ?
C10 C5 C4 N2 176.5(4) . . . . ?
C10 C9 C8 C7 -0.9(8) . . . . ?
C14 N5 C12 O2 -8.5(6) . . . . ?
C14 N5 C12 N4 168.8(5) . . . . ?
C6 C5 C10 C9 0.8(7) . . . . ?
C6 C5 C10 C11 -178.4(5) . . . . ?
C6 C5 C4 N3 176.6(5) . . . . ?
C6 C5 C4 N2 -4.4(8) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C2 O1 C3 N1 -12.0(6) . . . . ?
C2 O1 C3 N2 167.2(4) . . . . ?
C4 N3 C11 N4 176.8(5) . . . . ?
C4 N3 C11 C10 -2.7(6) . . . . ?
C4 N2 C3 O1 -174.7(4) . . . . ?
C4 N2 C3 N1 4.4(8) . . . . ?
C4 C5 C10 C9 -179.9(5) . . . . ?
C4 C5 C10 C11 0.9(5) . . . . ?
C4 C5 C6 C7 179.7(5) . . . . ?
C3 O1 C2 C1 19.9(5) . . . . ?
C3 N1 C1 C15 -108.7(5) . . . . ?
C3 N1 C1 C2 14.0(5) . . . . ?
C3 N2 C4 N3 -3.0(8) . . . . ?
C3 N2 C4 C5 178.2(4) . . . . ?
C9 C10 C11 N3 -178.0(5) . . . . ?
C9 C10 C11 N4 2.5(8) . . . . ?
C11 N3 C4 N2 -175.7(5) . . . . ?
C11 N3 C4 C5 3.3(6) . . . . ?
C11 N4 C12 O2 178.5(4) . . . . ?
C11 N4 C12 N5 1.1(8) . . . . ?
C11 C10 C9 C8 179.3(5) . . . . ?
C17 C15 C1 N1 -173.0(4) . . . . ?
C17 C15 C1 C2 72.0(6) . . . . ?
C16 C15 C1 N1 63.5(6) . . . . ?
C16 C15 C1 C2 -51.5(6) . . . . ?
