#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/82/4518235.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_4518235
loop_
_publ_author_name
'Uemura, Kazuhiro'
'Ito, Daiki'
'Pirillo, Jenny'
'Hijikata, Yuh'
'Saeki, Akinori'
_publ_section_title
;
 Modulation of Band Gaps toward Varying Conductivities in Heterometallic
 One-Dimensional Chains by Ligand Alteration and Third Metal Insertion
;
_journal_issue                   47
_journal_name_full               'ACS Omega'
_journal_page_first              30502
_journal_page_last               30518
_journal_paper_doi               10.1021/acsomega.0c04317
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C36 H84 F18 N8 O8 P3 Pd Pt2'
_chemical_formula_weight         1688.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 128.996(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.731(13)
_cell_length_b                   11.615(4)
_cell_length_c                   22.369(10)
_cell_measurement_reflns_used    7125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.7
_cell_volume                     6205(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        CRYSTALCLEAR
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24270
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.102
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    4.963
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       block
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.250
_refine_diff_density_max         2.300
_refine_diff_density_min         -2.454
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4658
_reflns_number_total             7069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c04317_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4518234--4518237.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518235
_shelx_shelxl_version_number     2017/1
_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_min   0.261
_shelx_estimated_absorpt_t_max   0.370
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'
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
Pt1 Pt 0.40383(2) 0.00659(3) 0.35697(2) 0.04664(15) Uani 1 1 d . . . . .
Pd1 Pd 0.500000 0.000000 0.500000 0.0390(2) Uani 1 2 d S . P . .
P1 P 0.22844(17) 0.1540(3) 0.2593(2) 0.0783(10) Uani 1 1 d . . . . .
O2 O 0.4573(3) -0.0762(7) 0.5288(4) 0.0576(18) Uani 1 1 d . . . . .
N3 N 0.4011(4) 0.1632(7) 0.3924(4) 0.061(2) Uani 1 1 d . . . . .
H3 H 0.373572 0.206377 0.358171 0.073 Uiso 1 1 calc R U . . .
N1 N 0.4054(4) -0.1529(7) 0.3202(4) 0.061(2) Uani 1 1 d . . . . .
H1 H 0.382622 -0.154125 0.269005 0.092 Uiso 1 1 calc R U . . .
H1A H 0.394232 -0.205125 0.337063 0.092 Uiso 1 1 calc R U . . .
H1B H 0.440149 -0.169160 0.338428 0.092 Uiso 1 1 calc R U . . .
N2 N 0.4316(4) 0.0759(9) 0.3026(5) 0.072(3) Uani 1 1 d . . . . .
H2 H 0.427041 0.151945 0.299621 0.107 Uiso 1 1 calc R U . . .
H2A H 0.412057 0.046590 0.255478 0.107 Uiso 1 1 calc R U . . .
H2B H 0.467671 0.059439 0.329067 0.107 Uiso 1 1 calc R U . . .
N4 N 0.3756(4) -0.0618(8) 0.4084(5) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.339965 -0.071084 0.380234 0.072 Uiso 1 1 calc R U . . .
C6 C 0.4048(5) -0.0938(8) 0.4794(6) 0.053(2) Uani 1 1 d . . . . .
C7 C 0.3782(5) -0.1576(11) 0.5092(6) 0.071(3) Uani 1 1 d . . . . .
C8 C 0.3146(6) -0.1554(14) 0.4544(8) 0.103(5) Uani 1 1 d . . . . .
H8 H 0.301882 -0.077142 0.441171 0.154 Uiso 1 1 calc R U . . .
H8A H 0.301033 -0.190097 0.478787 0.154 Uiso 1 1 calc R U . . .
H8B H 0.300846 -0.197571 0.408651 0.154 Uiso 1 1 calc R U . . .
P2 P 0.000000 0.3318(5) 0.250000 0.0791(14) Uani 1 2 d S T P . .
F6 F 0.2126(5) 0.2850(8) 0.2437(8) 0.166(5) Uani 1 1 d . . . . .
F4 F 0.2782(5) 0.1819(10) 0.2608(7) 0.158(4) Uani 1 1 d . . . . .
C1 C 0.4359(4) 0.2072(8) 0.4608(5) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.3984(6) -0.2850(11) 0.5210(8) 0.096(5) Uani 1 1 d . . . . .
H10 H 0.388598 -0.314192 0.473749 0.144 Uiso 1 1 calc R U . . .
H10A H 0.380774 -0.330943 0.536021 0.144 Uiso 1 1 calc R U . . .
H10B H 0.438315 -0.288088 0.560431 0.144 Uiso 1 1 calc R U . . .
C2 C 0.4236(5) 0.3235(9) 0.4804(6) 0.067(3) Uani 1 1 d . . . . .
C5 C 0.3906(6) 0.2933(13) 0.5092(8) 0.100(5) Uani 1 1 d . . . . .
H5 H 0.409618 0.233098 0.546838 0.150 Uiso 1 1 calc R U . . .
H5A H 0.353641 0.267935 0.466631 0.150 Uiso 1 1 calc R U . . .
H5B H 0.387967 0.360305 0.531913 0.150 Uiso 1 1 calc R U . . .
C4 C 0.4783(6) 0.3796(11) 0.5452(8) 0.107(5) Uani 1 1 d . . . . .
H4A H 0.497885 0.330821 0.589777 0.160 Uiso 1 1 calc R U . . .
H4B H 0.470876 0.452586 0.557349 0.160 Uiso 1 1 calc R U . . .
H4C H 0.500898 0.391134 0.529769 0.160 Uiso 1 1 calc R U . . .
C9 C 0.4005(7) -0.1045(17) 0.5863(9) 0.137(8) Uani 1 1 d . . . . .
H9 H 0.440679 -0.108582 0.621264 0.205 Uiso 1 1 calc R U . . .
H9A H 0.385944 -0.146089 0.607366 0.205 Uiso 1 1 calc R U . . .
H9B H 0.389015 -0.025437 0.578779 0.205 Uiso 1 1 calc R U . . .
F7 F -0.0046(5) 0.3507(12) 0.1782(6) 0.178(5) Uani 1 1 d . . . . .
F5 F 0.2420(6) 0.0253(8) 0.2707(8) 0.184(6) Uani 1 1 d . . . . .
C3 C 0.3892(7) 0.4012(11) 0.4106(7) 0.107(5) Uani 1 1 d . . . . .
H3A H 0.382748 0.473255 0.424919 0.160 Uiso 1 1 calc R U . . .
H3B H 0.353931 0.365052 0.371578 0.160 Uiso 1 1 calc R U . . .
H3C H 0.409020 0.414590 0.391092 0.160 Uiso 1 1 calc R U . . .
F2 F 0.1789(6) 0.1346(12) 0.2574(11) 0.235(8) Uani 1 1 d . . . . .
F1 F 0.1927(6) 0.1386(11) 0.1737(6) 0.227(7) Uani 1 1 d . . . . .
F3 F 0.2663(7) 0.1725(13) 0.3444(6) 0.225(7) Uani 1 1 d . . . . .
F10 F 0.000000 0.4632(19) 0.250000 0.282(17) Uani 1 2 d S T P . .
O4 O 0.1660(4) 0.4502(11) 0.3400(5) 0.104(3) Uani 1 1 d . . . . .
O3 O 0.4016(7) 0.3117(12) 0.2511(9) 0.147(5) Uani 1 1 d . . . . .
C18 C 0.2097(8) 0.5123(18) 0.3522(11) 0.143(8) Uani 1 1 d . . . . .
H18 H 0.199455 0.592955 0.340886 0.171 Uiso 1 1 calc R U . . .
H18A H 0.216499 0.484463 0.317852 0.171 Uiso 1 1 calc R U . . .
C15 C 0.1908(8) 0.3700(15) 0.4008(9) 0.118(6) Uani 1 1 d . . . . .
H15 H 0.188221 0.293281 0.381670 0.141 Uiso 1 1 calc R U . . .
H15A H 0.171101 0.370403 0.421627 0.141 Uiso 1 1 calc R U . . .
C17 C 0.2585(10) 0.5003(17) 0.4287(13) 0.171(11) Uani 1 1 d . . . . .
H17 H 0.265156 0.569277 0.457897 0.205 Uiso 1 1 calc R U . . .
H17A H 0.290614 0.486865 0.430958 0.205 Uiso 1 1 calc R U . . .
C16 C 0.2487(7) 0.3997(18) 0.4602(9) 0.141(8) Uani 1 1 d . . . . .
H16 H 0.273036 0.336107 0.470451 0.169 Uiso 1 1 calc R U . . .
H16A H 0.255448 0.420084 0.507446 0.169 Uiso 1 1 calc R U . . .
C12 C 0.4090(18) 0.479(3) 0.214(3) 0.30(3) Uani 1 1 d . . . . .
H12 H 0.410876 0.545093 0.242432 0.363 Uiso 1 1 calc R U . . .
H12A H 0.425807 0.500951 0.190958 0.363 Uiso 1 1 calc R U . . .
C13 C 0.3560(16) 0.451(3) 0.1597(14) 0.23(2) Uani 1 1 d . . . . .
H13 H 0.349538 0.426801 0.113133 0.270 Uiso 1 1 calc R U . . .
H13A H 0.331139 0.514289 0.147738 0.270 Uiso 1 1 calc R U . . .
C14 C 0.3489(9) 0.3551(19) 0.1953(15) 0.167(9) Uani 1 1 d . . . . .
H14 H 0.332264 0.381804 0.217972 0.201 Uiso 1 1 calc R U . . .
H14A H 0.324846 0.296461 0.157351 0.201 Uiso 1 1 calc R U . . .
C11 C 0.4385(10) 0.389(3) 0.2643(14) 0.200(12) Uani 1 1 d . . . . .
H11 H 0.463098 0.355035 0.255812 0.240 Uiso 1 1 calc R U . . .
H11A H 0.461124 0.415620 0.317032 0.240 Uiso 1 1 calc R U . . .
F8 F 0.0626(5) 0.3304(18) 0.2988(7) 0.226(8) Uani 1 1 d . . . . .
O1 O 0.4799(3) 0.1542(6) 0.5160(4) 0.0582(18) Uani 1 1 d . . . . .
F9 F 0.000000 0.2132(17) 0.250000 0.360(19) Uani 1 2 d S T P . .
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'
Pt Pt -1.7033 8.3905 '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'
F F 0.0171 0.0103 '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
N4 Pt1 N3 89.5(3) . . ?
N4 Pt1 N2 179.1(4) . . ?
N3 Pt1 N2 90.8(4) . . ?
N4 Pt1 N1 90.0(3) . . ?
N3 Pt1 N1 179.2(4) . . ?
N2 Pt1 N1 89.6(4) . . ?
N4 Pt1 Pd1 81.5(2) . . ?
N3 Pt1 Pd1 80.9(2) . . ?
N2 Pt1 Pd1 99.4(3) . . ?
N1 Pt1 Pd1 99.7(2) . . ?
O2 Pd1 O2 180.0(4) . 5_656 ?
O2 Pd1 O1 90.0(3) . 5_656 ?
O2 Pd1 O1 90.0(3) 5_656 5_656 ?
O2 Pd1 O1 90.0(3) . . ?
O2 Pd1 O1 90.0(3) 5_656 . ?
O1 Pd1 O1 180.0 5_656 . ?
O2 Pd1 Pt1 86.72(19) . . ?
O2 Pd1 Pt1 93.29(19) 5_656 . ?
O1 Pd1 Pt1 92.57(19) 5_656 . ?
O1 Pd1 Pt1 87.43(19) . . ?
O2 Pd1 Pt1 93.28(19) . 5_656 ?
O2 Pd1 Pt1 86.72(19) 5_656 5_656 ?
O1 Pd1 Pt1 87.44(19) 5_656 5_656 ?
O1 Pd1 Pt1 92.57(19) . 5_656 ?
Pt1 Pd1 Pt1 180.0 . 5_656 ?
F3 P1 F1 176.8(10) . . ?
F3 P1 F2 91.3(9) . . ?
F1 P1 F2 91.7(10) . . ?
F3 P1 F5 90.9(8) . . ?
F1 P1 F5 90.0(8) . . ?
F2 P1 F5 91.4(8) . . ?
F3 P1 F4 88.6(8) . . ?
F1 P1 F4 88.4(8) . . ?
F2 P1 F4 176.4(7) . . ?
F5 P1 F4 92.2(7) . . ?
F3 P1 F6 91.7(8) . . ?
F1 P1 F6 87.4(7) . . ?
F2 P1 F6 88.4(7) . . ?
F5 P1 F6 177.4(8) . . ?
F4 P1 F6 88.0(6) . . ?
C6 O2 Pd1 121.4(6) . . ?
C1 N3 Pt1 127.9(7) . . ?
C6 N4 Pt1 127.3(8) . . ?
O2 C6 N4 122.8(10) . . ?
O2 C6 C7 115.5(9) . . ?
N4 C6 C7 121.7(10) . . ?
C8 C7 C9 109.9(11) . . ?
C8 C7 C6 114.1(10) . . ?
C9 C7 C6 108.2(10) . . ?
C8 C7 C10 109.0(11) . . ?
C9 C7 C10 110.1(12) . . ?
C6 C7 C10 105.4(9) . . ?
F9 P2 F8 89.4(8) . 2 ?
F9 P2 F8 89.4(8) . . ?
F8 P2 F8 178.8(17) 2 . ?
F9 P2 F10 180.0 . . ?
F8 P2 F10 90.6(8) 2 . ?
F8 P2 F10 90.6(8) . . ?
F9 P2 F7 98.2(6) . 2 ?
F8 P2 F7 89.8(6) 2 2 ?
F8 P2 F7 90.4(6) . 2 ?
F10 P2 F7 81.8(6) . 2 ?
F9 P2 F7 98.2(6) . . ?
F8 P2 F7 90.4(6) 2 . ?
F8 P2 F7 89.8(6) . . ?
F10 P2 F7 81.8(6) . . ?
F7 P2 F7 163.5(11) 2 . ?
O1 C1 N3 122.4(9) . . ?
O1 C1 C2 116.7(9) . . ?
N3 C1 C2 120.9(9) . . ?
C3 C2 C4 111.4(11) . . ?
C3 C2 C1 111.6(9) . . ?
C4 C2 C1 109.1(10) . . ?
C3 C2 C5 110.4(11) . . ?
C4 C2 C5 108.8(11) . . ?
C1 C2 C5 105.2(10) . . ?
C18 O4 C15 106.4(13) . . ?
C11 O3 C14 108.0(18) . . ?
O4 C18 C17 110.3(15) . . ?
O4 C15 C16 109.6(14) . . ?
C18 C17 C16 106.0(16) . . ?
C15 C16 C17 104.5(14) . . ?
C13 C12 C11 111(3) . . ?
C12 C13 C14 102(2) . . ?
O3 C14 C13 106(2) . . ?
O3 C11 C12 107(2) . . ?
C1 O1 Pd1 121.1(6) . . ?
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
Pt1 N4 1.991(9) . ?
Pt1 N3 2.007(8) . ?
Pt1 N2 2.038(8) . ?
Pt1 N1 2.041(8) . ?
Pt1 Pd1 2.6601(9) . ?
Pd1 O2 1.996(7) . ?
Pd1 O2 1.996(7) 5_656 ?
Pd1 O1 1.999(6) 5_656 ?
Pd1 O1 1.999(6) . ?
P1 F3 1.494(11) . ?
P1 F1 1.503(10) . ?
P1 F2 1.513(11) . ?
P1 F5 1.529(10) . ?
P1 F4 1.544(11) . ?
P1 F6 1.568(10) . ?
O2 C6 1.274(12) . ?
N3 C1 1.299(12) . ?
N4 C6 1.293(12) . ?
C6 C7 1.533(14) . ?
C7 C8 1.518(17) . ?
C7 C9 1.528(15) . ?
C7 C10 1.562(17) . ?
P2 F9 1.38(2) . ?
P2 F8 1.499(11) 2 ?
P2 F8 1.499(11) . ?
P2 F10 1.53(2) . ?
P2 F7 1.537(9) 2 ?
P2 F7 1.537(9) . ?
C1 O1 1.277(11) . ?
C1 C2 1.538(13) . ?
C2 C3 1.514(14) . ?
C2 C4 1.512(17) . ?
C2 C5 1.546(17) . ?
O4 C18 1.39(2) . ?
O4 C15 1.411(16) . ?
O3 C11 1.32(3) . ?
O3 C14 1.38(2) . ?
C18 C17 1.40(3) . ?
C15 C16 1.44(2) . ?
C17 C16 1.49(2) . ?
C12 C13 1.32(5) . ?
C12 C11 1.38(4) . ?
C13 C14 1.46(3) . ?
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 O2 C6 N4 -1.6(14) . . . . ?
Pd1 O2 C6 C7 177.6(7) . . . . ?
Pt1 N4 C6 O2 6.0(15) . . . . ?
Pt1 N4 C6 C7 -173.1(8) . . . . ?
O2 C6 C7 C8 167.9(10) . . . . ?
N4 C6 C7 C8 -12.9(16) . . . . ?
O2 C6 C7 C9 45.3(15) . . . . ?
N4 C6 C7 C9 -135.6(13) . . . . ?
O2 C6 C7 C10 -72.5(12) . . . . ?
N4 C6 C7 C10 106.6(12) . . . . ?
Pt1 N3 C1 O1 3.2(16) . . . . ?
Pt1 N3 C1 C2 -172.6(8) . . . . ?
O1 C1 C2 C3 154.0(11) . . . . ?
N3 C1 C2 C3 -29.9(16) . . . . ?
O1 C1 C2 C4 30.4(14) . . . . ?
N3 C1 C2 C4 -153.5(11) . . . . ?
O1 C1 C2 C5 -86.3(12) . . . . ?
N3 C1 C2 C5 89.8(12) . . . . ?
C15 O4 C18 C17 -18(2) . . . . ?
C18 O4 C15 C16 13(2) . . . . ?
O4 C18 C17 C16 16(3) . . . . ?
O4 C15 C16 C17 -4(2) . . . . ?
C18 C17 C16 C15 -7(3) . . . . ?
C11 C12 C13 C14 22(5) . . . . ?
C11 O3 C14 C13 16(3) . . . . ?
C12 C13 C14 O3 -23(4) . . . . ?
C14 O3 C11 C12 -3(4) . . . . ?
C13 C12 C11 O3 -13(5) . . . . ?
N3 C1 O1 Pd1 2.1(14) . . . . ?
C2 C1 O1 Pd1 178.1(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346864
