#------------------------------------------------------------------------------
#$Date: 2022-04-20 01:49:44 +0300 (Wed, 20 Apr 2022) $
#$Revision: 274587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/48/7244841.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_7244841
loop_
_publ_author_name
'Hatcher, Lauren E.'
'Coulson, Ben A.'
_publ_section_title
;
 Exploring the influence of polymorphism and chromophore co-ligands on
 linkage isomer photoswitching in [Pd(bpy4dca)(NO2)2]
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00213B
_journal_year                    2022
_chemical_formula_moiety         'C14 H12 N4 O8 Pd'
_chemical_formula_sum            'C14 H12 N4 O8 Pd'
_chemical_formula_weight         470.68
_chemical_name_systematic
;
Dinitro-(dimethyl 2,2'-bipyridine-4,4'-dicarboxylate)palladium(II)
;
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-14 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                63.761(14)
_cell_angle_beta                 82.994(9)
_cell_angle_gamma                78.512(11)
_cell_formula_units_Z            4
_cell_length_a                   8.4976(9)
_cell_length_b                   13.812(2)
_cell_length_c                   15.5449(19)
_cell_measurement_reflns_used    1440
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0080
_cell_measurement_theta_min      3.7230
_cell_volume                     1602.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.1884
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6168
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         3.334
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/water'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0764
_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)+(0.1456P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3599
_reflns_number_total             6168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00213b2.cif
_cod_data_source_block           Poly1_GS_150K
_cod_database_code               7244841
_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.
;
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 0.54608(15) 0.42440(11) 0.26343(9) 0.0180(4) Uani 1 1 d . . . . .
Pd2 Pd 0.93255(16) 0.28806(12) 0.39991(9) 0.0206(4) Uani 1 1 d . . . . .
O5 O 0.2129(14) 0.0381(10) 0.6727(8) 0.024(2) Uani 1 1 d . . . . .
O8 O 0.3950(15) -0.0698(10) 0.3053(8) 0.025(2) Uani 1 1 d . . . . .
O15 O 1.2148(14) 0.7182(10) 0.0062(8) 0.025(2) Uani 1 1 d . . . . .
N8 N 1.0421(16) 0.4179(12) 0.3122(10) 0.0218(18) Uani 1 1 d . . . . .
N4 N 0.4331(16) 0.3407(12) 0.3915(10) 0.0190(19) Uani 1 1 d . . . . .
O14 O 1.2699(15) 0.2463(12) -0.0088(9) 0.0307(18) Uani 1 1 d . . . . .
N2 N 0.6350(19) 0.5021(13) 0.1292(11) 0.0271(13) Uani 1 1 d . . . . .
O7 O 0.4444(17) 0.0062(11) 0.1464(9) 0.033(3) Uani 1 1 d . . . . .
N5 N 0.8671(17) 0.3343(13) 0.5027(10) 0.0230(13) Uani 1 1 d . . . . .
O16 O 1.2239(14) 0.7756(11) 0.1185(8) 0.026(2) Uani 1 1 d . . . . .
O6 O 0.1949(15) 0.1696(10) 0.7222(8) 0.026(2) Uani 1 1 d . . . . .
O12 O 0.9128(17) 0.0866(12) 0.5574(10) 0.049(4) Uani 1 1 d . . . . .
N3 N 0.5071(16) 0.2934(11) 0.2437(10) 0.0165(19) Uani 1 1 d . . . . .
O9 O 0.7362(15) 0.3971(13) 0.4962(10) 0.041(3) Uani 1 1 d . . . . .
O13 O 1.1093(15) 0.1246(11) 0.0227(9) 0.0285(17) Uani 1 1 d . . . . .
N6 N 0.8409(17) 0.1502(13) 0.4823(11) 0.0258(13) Uani 1 1 d . . . . .
O2 O 0.7188(15) 0.5655(12) 0.2855(11) 0.039(3) Uani 1 1 d . . . . .
O1 O 0.4682(15) 0.6032(11) 0.3112(10) 0.035(2) Uani 1 1 d . . . . .
C5 C 0.405(2) 0.2390(15) 0.4060(12) 0.020(2) Uani 1 1 d . . . . .
N1 N 0.5814(17) 0.5490(12) 0.2903(10) 0.0207(13) Uani 1 1 d . . . . .
N7 N 0.9953(17) 0.2533(13) 0.2854(10) 0.024(2) Uani 1 1 d . . . . .
O11 O 0.7294(16) 0.1221(12) 0.4635(9) 0.038(2) Uani 1 1 d . . . . .
O3 O 0.5457(17) 0.5676(12) 0.0677(10) 0.045(4) Uani 1 1 d . . . . .
C6 C 0.4435(19) 0.2189(14) 0.3202(12) 0.017(2) Uani 1 1 d . . . . .
O4 O 0.7772(17) 0.4832(13) 0.1069(10) 0.046(4) Uani 1 1 d . . . . .
C9 C 0.5234(19) 0.1875(14) 0.1578(12) 0.019(2) Uani 1 1 d . . . . .
H9 H 0.554649 0.178785 0.100501 0.023 Uiso 1 1 calc R U . . .
C20 C 1.0836(18) 0.4262(14) 0.2241(12) 0.0162(15) Uani 1 1 d . . . . .
C1 C 0.395(2) 0.3719(15) 0.4649(12) 0.028(3) Uani 1 1 d . . . . .
H1 H 0.416682 0.440796 0.455794 0.034 Uiso 1 1 calc R U . . .
C11 C 0.224(2) 0.1265(15) 0.6603(12) 0.019(2) Uani 1 1 d . . . . .
C25 C 1.1551(19) 0.1930(14) 0.0379(11) 0.0174(14) Uani 1 1 d . . . . .
C2 C 0.328(2) 0.3076(15) 0.5503(12) 0.023(2) Uani 1 1 d . . . . .
H2 H 0.304068 0.331296 0.600019 0.027 Uiso 1 1 calc R U . . .
C19 C 1.0736(18) 0.3290(14) 0.2068(12) 0.0162(15) Uani 1 1 d . . . . .
C3 C 0.294(2) 0.2072(15) 0.5643(12) 0.019(2) Uani 1 1 d . . . . .
C17 C 1.096(2) 0.2172(15) 0.1225(12) 0.0227(19) Uani 1 1 d . . . . .
C15 C 0.9671(19) 0.1556(15) 0.2798(12) 0.020(2) Uani 1 1 d . . . . .
H15 H 0.914542 0.101738 0.330640 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4566(17) 0.1095(13) 0.2343(11) 0.0142(19) Uani 1 1 d . . . . .
C7 C 0.4183(19) 0.1195(14) 0.3215(12) 0.015(2) Uani 1 1 d . . . . .
H7 H 0.378443 0.063583 0.377157 0.018 Uiso 1 1 calc R U . . .
C24 C 1.054(2) 0.5047(15) 0.3283(13) 0.025(2) Uani 1 1 d . . . . .
H24 H 1.017781 0.504184 0.388757 0.030 Uiso 1 1 calc R U . . .
O10 O 0.9499(18) 0.3178(15) 0.5666(11) 0.060(3) Uani 1 1 d . . . . .
C27 C 1.206(2) 0.6951(16) 0.0911(13) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.437(2) 0.0098(15) 0.2240(12) 0.022(2) Uani 1 1 d . . . . .
C4 C 0.3333(18) 0.1753(14) 0.4893(11) 0.017(2) Uani 1 1 d . . . . .
H4 H 0.309096 0.107583 0.497047 0.020 Uiso 1 1 calc R U . . .
C16 C 1.021(2) 0.1462(15) 0.1963(11) 0.022(2) Uani 1 1 d . . . . .
H16 H 1.003914 0.083162 0.191194 0.027 Uiso 1 1 calc R U . . .
C22 C 1.155(2) 0.5995(16) 0.1715(13) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.115(2) 0.1014(16) 0.8108(13) 0.029(3) Uani 1 1 d . . . . .
H12A H 0.004965 0.100936 0.797612 0.044 Uiso 1 1 calc R U . . .
H12B H 0.110804 0.130791 0.858130 0.044 Uiso 1 1 calc R U . . .
H12C H 0.174196 0.026507 0.836212 0.044 Uiso 1 1 calc R U . . .
C18 C 1.116(2) 0.3109(16) 0.1322(13) 0.026(2) Uani 1 1 d . . . . .
H18 H 1.164683 0.365003 0.079347 0.032 Uiso 1 1 calc R U . . .
C21 C 1.1453(18) 0.5179(14) 0.1506(12) 0.018(2) Uani 1 1 d . . . . .
H21 H 1.177907 0.520449 0.089014 0.021 Uiso 1 1 calc R U . . .
C26 C 1.339(2) 0.2222(19) -0.0901(13) 0.033(3) Uani 1 1 d . . . . .
H26A H 1.262480 0.255048 -0.141655 0.049 Uiso 1 1 calc R U . . .
H26B H 1.362242 0.142773 -0.068954 0.049 Uiso 1 1 calc R U . . .
H26C H 1.438960 0.252633 -0.113921 0.049 Uiso 1 1 calc R U . . .
C10 C 0.545(2) 0.2807(15) 0.1656(13) 0.024(3) Uani 1 1 d . . . . .
H10 H 0.589188 0.336646 0.111904 0.029 Uiso 1 1 calc R U . . .
C28 C 1.244(2) 0.8860(16) 0.0487(13) 0.032(4) Uani 1 1 d . . . . .
H28A H 1.352191 0.884902 0.019086 0.049 Uiso 1 1 calc R U . . .
H28B H 1.227480 0.934267 0.081090 0.049 Uiso 1 1 calc R U . . .
H28C H 1.164444 0.913051 -0.000999 0.049 Uiso 1 1 calc R U . . .
C23 C 1.115(2) 0.5896(16) 0.2636(12) 0.024(2) Uani 1 1 d . . . . .
H23 H 1.131207 0.645135 0.280290 0.028 Uiso 1 1 calc R U . . .
C14 C 0.371(2) -0.1684(15) 0.3007(13) 0.028(3) Uani 1 1 d . . . . .
H14A H 0.255278 -0.168574 0.301188 0.042 Uiso 1 1 calc R U . . .
H14B H 0.418121 -0.232711 0.356182 0.042 Uiso 1 1 calc R U . . .
H14C H 0.422221 -0.170627 0.241468 0.042 Uiso 1 1 calc R U . . .
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
N2 Pd1 N1 88.6(6) . . ?
N2 Pd1 N4 172.2(6) . . ?
N1 Pd1 N4 97.2(6) . . ?
N2 Pd1 N3 94.4(6) . . ?
N1 Pd1 N3 177.0(6) . . ?
N4 Pd1 N3 79.8(5) . . ?
N5 Pd2 N6 87.8(6) . . ?
N5 Pd2 N7 175.2(6) . . ?
N6 Pd2 N7 96.0(6) . . ?
N5 Pd2 N8 96.9(6) . . ?
N6 Pd2 N8 174.3(6) . . ?
N7 Pd2 N8 79.5(6) . . ?
C13 O8 C14 116.8(13) . . ?
C20 N8 C24 116.4(15) . . ?
C20 N8 Pd2 115.8(12) . . ?
C24 N8 Pd2 126.9(12) . . ?
C1 N4 C5 118.5(14) . . ?
C1 N4 Pd1 126.4(11) . . ?
C5 N4 Pd1 115.0(11) . . ?
C25 O14 C26 113.7(14) . . ?
O3 N2 O4 118.4(15) . . ?
O3 N2 Pd1 119.3(12) . . ?
O4 N2 Pd1 122.2(13) . . ?
O10 N5 O9 116.1(16) . . ?
O10 N5 Pd2 125.3(13) . . ?
O9 N5 Pd2 118.1(11) . . ?
C27 O16 C28 122.3(13) . . ?
C11 O6 C12 112.6(14) . . ?
C10 N3 C6 121.6(15) . . ?
C10 N3 Pd1 124.5(11) . . ?
C6 N3 Pd1 113.8(11) . . ?
O11 N6 O12 117.9(15) . . ?
O11 N6 Pd2 126.1(12) . . ?
O12 N6 Pd2 115.9(11) . . ?
C4 C5 N4 120.1(16) . . ?
C4 C5 C6 127.1(16) . . ?
N4 C5 C6 112.5(14) . . ?
O1 N1 O2 122.2(15) . . ?
O1 N1 Pd1 119.6(11) . . ?
O2 N1 Pd1 118.2(12) . . ?
C19 N7 C15 118.4(14) . . ?
C19 N7 Pd2 116.9(12) . . ?
C15 N7 Pd2 124.7(11) . . ?
N3 C6 C7 121.4(15) . . ?
N3 C6 C5 118.3(15) . . ?
C7 C6 C5 120.2(15) . . ?
C8 C9 C10 118.3(16) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N8 C20 C21 123.1(16) . . ?
N8 C20 C19 116.4(15) . . ?
C21 C20 C19 120.3(15) . . ?
C2 C1 N4 122.3(16) . . ?
C2 C1 H1 118.8 . . ?
N4 C1 H1 118.8 . . ?
O5 C11 O6 128.3(16) . . ?
O5 C11 C3 121.2(16) . . ?
O6 C11 C3 110.2(15) . . ?
O13 C25 O14 125.7(16) . . ?
O13 C25 C17 123.1(15) . . ?
O14 C25 C17 110.9(15) . . ?
C1 C2 C3 119.4(17) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C18 C19 N7 119.4(17) . . ?
C18 C19 C20 130.1(16) . . ?
N7 C19 C20 110.4(14) . . ?
C2 C3 C4 118.2(16) . . ?
C2 C3 C11 123.2(16) . . ?
C4 C3 C11 118.5(15) . . ?
C16 C17 C18 115.3(16) . . ?
C16 C17 C25 119.7(16) . . ?
C18 C17 C25 125.0(15) . . ?
C16 C15 N7 115.7(15) . . ?
C16 C15 H15 122.1 . . ?
N7 C15 H15 122.1 . . ?
C9 C8 C7 120.9(15) . . ?
C9 C8 C13 116.9(15) . . ?
C7 C8 C13 122.0(14) . . ?
C8 C7 C6 115.6(14) . . ?
C8 C7 H7 122.2 . . ?
C6 C7 H7 122.2 . . ?
C23 C24 N8 122.5(17) . . ?
C23 C24 H24 118.8 . . ?
N8 C24 H24 118.8 . . ?
O15 C27 O16 117.6(16) . . ?
O15 C27 C22 129.4(18) . . ?
O16 C27 C22 112.2(15) . . ?
O7 C13 O8 123.1(16) . . ?
O7 C13 C8 122.9(15) . . ?
O8 C13 C8 113.6(15) . . ?
C5 C4 C3 121.4(16) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C17 C16 C15 125.8(18) . . ?
C17 C16 H16 117.1 . . ?
C15 C16 H16 117.1 . . ?
C21 C22 C23 119.3(17) . . ?
C21 C22 C27 114.7(17) . . ?
C23 C22 C27 125.9(18) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C18 C17 125.3(17) . . ?
C19 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
C22 C21 C20 117.2(16) . . ?
C22 C21 H21 121.4 . . ?
C20 C21 H21 121.4 . . ?
O14 C26 H26A 109.5 . . ?
O14 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O14 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C10 C9 122.1(16) . . ?
N3 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O16 C28 H28A 109.5 . . ?
O16 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O16 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C23 C22 121.1(19) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 N2 2.009(15) . ?
Pd1 N1 2.024(15) . ?
Pd1 N4 2.040(14) . ?
Pd1 N3 2.057(14) . ?
Pd2 N5 1.953(15) . ?
Pd2 N6 2.016(15) . ?
Pd2 N7 2.026(15) . ?
Pd2 N8 2.033(14) . ?
O5 C11 1.17(2) . ?
O8 C13 1.32(2) . ?
O8 C14 1.45(2) . ?
O15 C27 1.209(19) . ?
N8 C20 1.33(2) . ?
N8 C24 1.35(2) . ?
N4 C1 1.37(2) . ?
N4 C5 1.39(2) . ?
O14 C25 1.29(2) . ?
O14 C26 1.47(2) . ?
N2 O3 1.204(19) . ?
N2 O4 1.225(19) . ?
O7 C13 1.22(2) . ?
N5 O10 1.200(18) . ?
N5 O9 1.252(19) . ?
O16 C27 1.39(2) . ?
O16 C28 1.46(2) . ?
O6 C11 1.32(2) . ?
O6 C12 1.46(2) . ?
O12 N6 1.249(19) . ?
N3 C10 1.30(2) . ?
N3 C6 1.32(2) . ?
O13 C25 1.21(2) . ?
N6 O11 1.203(18) . ?
O2 N1 1.221(17) . ?
O1 N1 1.202(18) . ?
C5 C4 1.35(2) . ?
C5 C6 1.47(2) . ?
N7 C19 1.41(2) . ?
N7 C15 1.46(2) . ?
C6 C7 1.42(2) . ?
C9 C8 1.36(2) . ?
C9 C10 1.39(2) . ?
C9 H9 0.9500 . ?
C20 C21 1.42(2) . ?
C20 C19 1.50(2) . ?
C1 C2 1.36(2) . ?
C1 H1 0.9500 . ?
C11 C3 1.55(2) . ?
C25 C17 1.50(2) . ?
C2 C3 1.39(2) . ?
C2 H2 0.9500 . ?
C19 C18 1.29(2) . ?
C3 C4 1.40(2) . ?
C17 C16 1.32(2) . ?
C17 C18 1.41(3) . ?
C15 C16 1.38(2) . ?
C15 H15 0.9500 . ?
C8 C7 1.42(2) . ?
C8 C13 1.50(2) . ?
C7 H7 0.9500 . ?
C24 C23 1.31(2) . ?
C24 H24 0.9500 . ?
C27 C22 1.46(2) . ?
C4 H4 0.9500 . ?
C16 H16 0.9500 . ?
C22 C21 1.33(3) . ?
C22 C23 1.38(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18 0.9500 . ?
C21 H21 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C10 H10 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C23 H23 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C1 N4 C5 C4 3(2) . . . . ?
Pd1 N4 C5 C4 178.7(12) . . . . ?
C1 N4 C5 C6 177.2(15) . . . . ?
Pd1 N4 C5 C6 -7.5(18) . . . . ?
C10 N3 C6 C7 2(2) . . . . ?
Pd1 N3 C6 C7 -175.8(12) . . . . ?
C10 N3 C6 C5 179.6(16) . . . . ?
Pd1 N3 C6 C5 1.9(18) . . . . ?
C4 C5 C6 N3 177.0(16) . . . . ?
N4 C5 C6 N3 4(2) . . . . ?
C4 C5 C6 C7 -5(3) . . . . ?
N4 C5 C6 C7 -178.6(14) . . . . ?
C24 N8 C20 C21 3(2) . . . . ?
Pd2 N8 C20 C21 173.0(11) . . . . ?
C24 N8 C20 C19 178.6(14) . . . . ?
Pd2 N8 C20 C19 -11.3(18) . . . . ?
C5 N4 C1 C2 -1(3) . . . . ?
Pd1 N4 C1 C2 -176.1(13) . . . . ?
C12 O6 C11 O5 -11(3) . . . . ?
C12 O6 C11 C3 174.7(14) . . . . ?
C26 O14 C25 O13 4(3) . . . . ?
C26 O14 C25 C17 177.2(14) . . . . ?
N4 C1 C2 C3 -1(3) . . . . ?
C15 N7 C19 C18 1(2) . . . . ?
Pd2 N7 C19 C18 -179.9(14) . . . . ?
C15 N7 C19 C20 177.0(13) . . . . ?
Pd2 N7 C19 C20 -3.8(16) . . . . ?
N8 C20 C19 C18 -174.6(17) . . . . ?
C21 C20 C19 C18 1(3) . . . . ?
N8 C20 C19 N7 9.8(19) . . . . ?
C21 C20 C19 N7 -174.4(13) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C1 C2 C3 C11 177.6(16) . . . . ?
O5 C11 C3 C2 -171.8(17) . . . . ?
O6 C11 C3 C2 3(2) . . . . ?
O5 C11 C3 C4 5(2) . . . . ?
O6 C11 C3 C4 179.8(15) . . . . ?
O13 C25 C17 C16 17(3) . . . . ?
O14 C25 C17 C16 -156.8(16) . . . . ?
O13 C25 C17 C18 -164.8(18) . . . . ?
O14 C25 C17 C18 22(2) . . . . ?
C19 N7 C15 C16 0(2) . . . . ?
Pd2 N7 C15 C16 -178.9(11) . . . . ?
C10 C9 C8 C7 -4(2) . . . . ?
C10 C9 C8 C13 -179.4(15) . . . . ?
C9 C8 C7 C6 4(2) . . . . ?
C13 C8 C7 C6 -180.0(14) . . . . ?
N3 C6 C7 C8 -4(2) . . . . ?
C5 C6 C7 C8 178.7(14) . . . . ?
C20 N8 C24 C23 -5(3) . . . . ?
Pd2 N8 C24 C23 -173.7(13) . . . . ?
C28 O16 C27 O15 3(2) . . . . ?
C28 O16 C27 C22 -168.0(15) . . . . ?
C14 O8 C13 O7 5(3) . . . . ?
C14 O8 C13 C8 179.0(14) . . . . ?
C9 C8 C13 O7 -16(2) . . . . ?
C7 C8 C13 O7 168.2(16) . . . . ?
C9 C8 C13 O8 169.9(14) . . . . ?
C7 C8 C13 O8 -6(2) . . . . ?
N4 C5 C4 C3 -3(2) . . . . ?
C6 C5 C4 C3 -176.2(16) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C11 C3 C4 C5 -175.7(15) . . . . ?
C18 C17 C16 C15 -1(3) . . . . ?
C25 C17 C16 C15 177.1(16) . . . . ?
N7 C15 C16 C17 0(2) . . . . ?
O15 C27 C22 C21 14(3) . . . . ?
O16 C27 C22 C21 -176.5(15) . . . . ?
O15 C27 C22 C23 -164.7(19) . . . . ?
O16 C27 C22 C23 5(3) . . . . ?
N7 C19 C18 C17 -2(3) . . . . ?
C20 C19 C18 C17 -177.7(17) . . . . ?
C16 C17 C18 C19 3(3) . . . . ?
C25 C17 C18 C19 -175.7(17) . . . . ?
C23 C22 C21 C20 4(2) . . . . ?
C27 C22 C21 C20 -175.0(14) . . . . ?
N8 C20 C21 C22 -2(2) . . . . ?
C19 C20 C21 C22 -178.0(15) . . . . ?
C6 N3 C10 C9 -1(3) . . . . ?
Pd1 N3 C10 C9 176.6(12) . . . . ?
C8 C9 C10 N3 2(3) . . . . ?
N8 C24 C23 C22 6(3) . . . . ?
C21 C22 C23 C24 -6(3) . . . . ?
C27 C22 C23 C24 172.8(17) . . . . ?
