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#$Date: 2025-03-04 20:38:16 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134093.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_7134093
loop_
_publ_author_name
'Theiss, Tobias'
'Buss, Stefan'
'Maisuls, Iván'
'Block, Theresa'
'Kösters, Jutta'
'Pöttgen, Rainer'
'Strassert, Cristian A.'
_publ_section_title
;
 Heterobimetallic contacts in statistical co-crystals of homoleptic
 coordination compounds with ligand-encoded H⋯F bonds: structure,
 photophysics and mechano-responsive properties.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1387
_journal_page_last               1390
_journal_paper_doi               10.1039/d4cc03784g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C34 H29 F4 N5 O2 Pd0.27 Pt0.73'
_chemical_formula_weight         787.10
_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     'intrinsic phasing'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.988(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.6117(11)
_cell_length_b                   13.4013(5)
_cell_length_c                   13.4173(6)
_cell_measurement_reflns_used    24293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      2.1505
_cell_volume                     5809.9(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Pilatus100K
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31364
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.871
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'Mo Genix 3D VHF'
_exptl_absorpt_coefficient_mu    3.783
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       plate
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.028
_refine_diff_density_max         3.633
_refine_diff_density_min         -3.486
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0761
_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)+(0.1574P)²+8.1427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5206
_reflns_number_total             6923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03784g2.cif
_cod_data_source_block           SjS2_c2cabs_a
_cod_depositor_comments
'Adding full bibliography for 7134091--7134093.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7134093
_shelx_shelxl_version_number     2019/1
_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   0.464
_shelx_estimated_absorpt_t_max   0.901
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 0.51627(15) 0.7062(4) 0.6384(4) 0.0393(3) Uani 0.734(11) 1 d . . P A 1
Pd1 Pd 0.5192(9) 0.701(2) 0.640(2) 0.0393(3) Uani 0.266(11) 1 d . . P A 2
N1 N 0.4172(3) 0.7394(5) 0.5263(6) 0.0457(17) Uani 1 1 d . . . . .
C2 C 0.3740(3) 0.7559(6) 0.4725(7) 0.0442(19) Uani 1 1 d . . . . .
C3 C 0.3441(3) 0.7590(7) 0.5265(8) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.351895 0.747672 0.599186 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3034(3) 0.7785(7) 0.4754(8) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.283422 0.779124 0.513537 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2907(3) 0.7974(6) 0.3686(8) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.3210(3) 0.7932(6) 0.3157(8) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.313355 0.803529 0.242848 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3623(3) 0.7741(6) 0.3671(7) 0.0450(19) Uani 1 1 d . . . . .
H7 H 0.382521 0.773584 0.329577 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2464(3) 0.8231(7) 0.3144(8) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.228526 0.766220 0.320805 0.065 Uiso 1 1 calc R U . . .
H8AB H 0.243669 0.833402 0.239684 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2315(3) 0.9170(7) 0.3584(8) 0.054(2) Uani 1 1 d . . . . .
H9A H 0.201153 0.923645 0.328786 0.064 Uiso 1 1 calc R U . . .
H9AB H 0.237158 0.910126 0.434495 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3143(4) 1.0869(12) 0.5374(12) 0.090(4) Uani 1 1 d . . . . .
H13A H 0.321113 1.025686 0.505651 0.135 Uiso 1 1 calc R U . . .
H13B H 0.325910 1.083329 0.612778 0.135 Uiso 1 1 calc R U . . .
H13C H 0.325917 1.144531 0.510365 0.135 Uiso 1 1 calc R U . . .
C12 C 0.2676(3) 1.0977(8) 0.5117(9) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.256248 1.040261 0.541224 0.074 Uiso 1 1 calc R U . . .
H12B H 0.261031 1.158996 0.545213 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2465(4) 1.1033(8) 0.3965(10) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.256982 1.162734 0.367941 0.076 Uiso 1 1 calc R U . . .
H11B H 0.216460 1.112919 0.386556 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2527(4) 1.0112(8) 0.3339(9) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.241840 1.026313 0.259062 0.072 Uiso 1 1 calc R U . . .
H10B H 0.282734 0.998026 0.348100 0.072 Uiso 1 1 calc R U . . .
C20 C 0.4398(3) 0.8291(7) 0.5588(7) 0.0419(18) Uani 1 1 d . . . . .
C21 C 0.4164(3) 0.9182(6) 0.5494(7) 0.0436(19) Uani 1 1 d . . . . .
H21 H 0.387050 0.917493 0.523783 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4379(3) 1.0064(6) 0.5792(7) 0.047(2) Uani 1 1 d . . . . .
C23 C 0.4802(3) 1.0082(5) 0.6161(6) 0.0406(19) Uani 1 1 d . . . . .
H23 H 0.494326 1.069709 0.635013 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5021(3) 0.9195(6) 0.6257(6) 0.0380(16) Uani 1 1 d . . . . .
N25 N 0.4801(2) 0.8297(5) 0.5977(6) 0.0400(16) Uani 1 1 d . . . . .
O26 O 0.4131(2) 1.0878(5) 0.5669(6) 0.0511(16) Uani 1 1 d . . . . .
C27 C 0.4326(3) 1.1819(6) 0.5958(9) 0.052(2) Uani 1 1 d . . . . .
H27A H 0.452028 1.194985 0.554654 0.078 Uiso 1 1 calc R U . . .
H27B H 0.447622 1.180959 0.669585 0.078 Uiso 1 1 calc R U . . .
H27C H 0.411551 1.234572 0.582946 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4289(3) 0.6390(6) 0.5377(7) 0.0400(17) Uani 1 1 d . . . . .
C31 C 0.3980(3) 0.5663(6) 0.4958(7) 0.0401(17) Uani 1 1 d . . . . .
H31 H 0.370544 0.586107 0.461437 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4084(3) 0.4682(7) 0.5057(7) 0.0453(19) Uani 1 1 d . . . . .
C33 C 0.4486(3) 0.4386(6) 0.5583(6) 0.0414(18) Uani 1 1 d . . . . .
H33 H 0.455602 0.369886 0.566955 0.050 Uiso 1 1 calc R U . . .
C34 C 0.4781(3) 0.5112(6) 0.5976(6) 0.0396(18) Uani 1 1 d . . . . .
N35 N 0.4674(2) 0.6104(5) 0.5863(5) 0.0363(14) Uani 1 1 d . . . . .
O36 O 0.38139(19) 0.3928(4) 0.4714(5) 0.0457(14) Uani 1 1 d . . . . .
C37 C 0.3393(3) 0.4185(7) 0.4241(8) 0.053(2) Uani 1 1 d . . . . .
H37A H 0.337591 0.461291 0.363872 0.079 Uiso 1 1 calc R U . . .
H37B H 0.328124 0.454169 0.474198 0.079 Uiso 1 1 calc R U . . .
H37C H 0.323152 0.357560 0.401688 0.079 Uiso 1 1 calc R U . . .
C40 C 0.5212(3) 0.4900(6) 0.6521(7) 0.044(2) Uani 1 1 d . . . . .
C41 C 0.5391(3) 0.3993(6) 0.6784(7) 0.0446(19) Uani 1 1 d . . . . .
N42 N 0.5775(2) 0.3808(5) 0.7316(6) 0.0423(15) Uani 1 1 d . . . . .
C43 C 0.6000(3) 0.4610(7) 0.7608(7) 0.0442(19) Uani 1 1 d . . . . .
C44 C 0.5871(3) 0.5595(6) 0.7400(7) 0.0435(18) Uani 1 1 d . . . . .
H44 H 0.605578 0.613236 0.765409 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5477(3) 0.5770(6) 0.6827(7) 0.0407(18) Uani 1 1 d . . . . .
F46 F 0.51654(15) 0.3150(4) 0.6504(4) 0.0480(13) Uani 1 1 d . . . . .
F47 F 0.63941(16) 0.4423(4) 0.8156(4) 0.0509(13) Uani 1 1 d . . . . .
C50 C 0.5453(3) 0.9079(6) 0.6613(7) 0.0433(19) Uani 1 1 d . . . . .
C51 C 0.5749(3) 0.9830(6) 0.6808(7) 0.0444(19) Uani 1 1 d . . . . .
N52 N 0.6157(2) 0.9741(6) 0.7063(6) 0.0477(17) Uani 1 1 d . . . . .
C53 C 0.6291(3) 0.8815(7) 0.7084(7) 0.0448(18) Uani 1 1 d . . . . .
C54 C 0.6041(3) 0.7961(6) 0.6918(8) 0.0428(19) Uani 1 1 d . . . . .
H54 H 0.615947 0.731486 0.693979 0.051 Uiso 1 1 calc R U . . .
C55 C 0.5628(3) 0.8078(5) 0.6725(7) 0.0382(18) Uani 1 1 d . . . . .
F56 F 0.56248(17) 1.0794(4) 0.6762(4) 0.0502(13) Uani 1 1 d . . . . .
F57 F 0.67007(17) 0.8711(4) 0.7316(5) 0.0582(15) 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'
F F 0.0171 0.0103 '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'
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
C55 Pt1 C45 101.5(4) . . ?
C55 Pt1 N25 83.2(4) . . ?
C45 Pt1 N25 174.5(5) . . ?
C55 Pt1 N35 173.2(4) . . ?
C45 Pt1 N35 82.5(4) . . ?
N25 Pt1 N35 93.1(3) . . ?
C45 Pd1 C55 106.1(13) . . ?
C45 Pd1 N35 84.0(12) . . ?
C55 Pd1 N35 169.0(15) . . ?
C45 Pd1 N25 171.9(18) . . ?
C55 Pd1 N25 81.1(11) . . ?
N35 Pd1 N25 89.1(10) . . ?
C30 N1 C20 131.9(8) . . ?
C30 N1 C2 114.5(7) . . ?
C20 N1 C2 113.6(7) . . ?
C7 C2 C3 119.1(9) . . ?
C7 C2 N1 120.0(9) . . ?
C3 C2 N1 120.9(9) . . ?
C4 C3 C2 120.5(9) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.6(10) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 117.0(9) . . ?
C6 C5 C8 121.8(9) . . ?
C4 C5 C8 121.2(9) . . ?
C7 C6 C5 121.6(9) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 C7 C6 120.2(9) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C5 C8 C9 112.8(9) . . ?
C5 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C5 C8 H8AB 109.0 . . ?
C9 C8 H8AB 109.0 . . ?
H8A C8 H8AB 107.8 . . ?
C10 C9 C8 111.8(9) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9AB 109.2 . . ?
C8 C9 H9AB 109.2 . . ?
H9A C9 H9AB 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 C13 113.7(11) . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C11 C10 115.0(9) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C9 C10 C11 113.7(9) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N25 C20 C21 121.2(8) . . ?
N25 C20 N1 122.2(8) . . ?
C21 C20 N1 116.6(8) . . ?
C22 C21 C20 117.4(8) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
O26 C22 C23 124.9(8) . . ?
O26 C22 C21 113.3(9) . . ?
C23 C22 C21 121.8(8) . . ?
C22 C23 C24 119.4(8) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C50 126.8(7) . . ?
C23 C24 N25 118.8(8) . . ?
C50 C24 N25 114.4(7) . . ?
C20 N25 C24 121.4(7) . . ?
C20 N25 Pt1 125.2(6) . . ?
C24 N25 Pt1 113.1(6) . . ?
C20 N25 Pd1 126.3(10) . . ?
C24 N25 Pd1 112.0(10) . . ?
C22 O26 C27 117.2(8) . . ?
O26 C27 H27A 109.5 . . ?
O26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N35 C30 N1 122.4(7) . . ?
N35 C30 C31 120.0(7) . . ?
N1 C30 C31 117.6(8) . . ?
C32 C31 C30 119.1(8) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
O36 C32 C31 124.1(8) . . ?
O36 C32 C33 115.2(8) . . ?
C31 C32 C33 120.6(8) . . ?
C34 C33 C32 118.9(8) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
N35 C34 C33 120.0(8) . . ?
N35 C34 C40 115.8(7) . . ?
C33 C34 C40 124.2(8) . . ?
C30 N35 C34 121.3(7) . . ?
C30 N35 Pt1 124.4(6) . . ?
C34 N35 Pt1 114.1(6) . . ?
C30 N35 Pd1 127.3(9) . . ?
C34 N35 Pd1 111.1(9) . . ?
C32 O36 C37 117.6(7) . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C40 C45 116.7(8) . . ?
C41 C40 C34 127.7(8) . . ?
C45 C40 C34 115.6(7) . . ?
N42 C41 F46 112.6(7) . . ?
N42 C41 C40 127.5(8) . . ?
F46 C41 C40 119.9(8) . . ?
C43 N42 C41 114.0(7) . . ?
N42 C43 F47 114.1(7) . . ?
N42 C43 C44 126.6(8) . . ?
F47 C43 C44 119.3(8) . . ?
C45 C44 C43 118.6(8) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C40 116.6(7) . . ?
C44 C45 Pd1 130.1(11) . . ?
C40 C45 Pd1 113.2(11) . . ?
C44 C45 Pt1 131.5(7) . . ?
C40 C45 Pt1 111.8(6) . . ?
C51 C50 C24 127.1(8) . . ?
C51 C50 C55 113.6(8) . . ?
C24 C50 C55 119.1(7) . . ?
N52 C51 F56 112.5(7) . . ?
N52 C51 C50 128.4(8) . . ?
F56 C51 C50 119.1(8) . . ?
C53 N52 C51 114.5(8) . . ?
N52 C53 F57 115.4(7) . . ?
N52 C53 C54 125.3(8) . . ?
F57 C53 C54 119.2(8) . . ?
C55 C54 C53 118.5(8) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C54 C55 C50 119.4(7) . . ?
C54 C55 Pd1 127.6(9) . . ?
C50 C55 Pd1 112.6(9) . . ?
C54 C55 Pt1 130.8(6) . . ?
C50 C55 Pt1 109.4(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 C55 2.028(9) . ?
Pt1 C45 2.029(9) . ?
Pt1 N25 2.037(7) . ?
Pt1 N35 2.050(8) . ?
Pd1 C45 1.93(3) . ?
Pd1 C55 2.00(3) . ?
Pd1 N35 2.09(3) . ?
Pd1 N25 2.14(3) . ?
N1 C30 1.399(11) . ?
N1 C20 1.424(12) . ?
N1 C2 1.449(12) . ?
C2 C7 1.381(13) . ?
C2 C3 1.391(14) . ?
C3 C4 1.376(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(15) . ?
C5 C8 1.506(14) . ?
C6 C7 1.393(14) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.534(14) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.530(14) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C13 C12 1.517(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 C11 1.514(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C11 C10 1.539(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 N25 1.312(11) . ?
C20 C21 1.416(12) . ?
C21 C22 1.387(13) . ?
C21 H21 0.9500 . ?
C22 O26 1.355(11) . ?
C22 C23 1.371(13) . ?
C23 C24 1.387(11) . ?
C23 H23 0.9500 . ?
C24 C50 1.407(14) . ?
C24 N25 1.409(10) . ?
O26 C27 1.426(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 N35 1.336(11) . ?
C30 C31 1.421(11) . ?
C31 C32 1.357(12) . ?
C31 H31 0.9500 . ?
C32 O36 1.351(11) . ?
C32 C33 1.400(13) . ?
C33 C34 1.384(11) . ?
C33 H33 0.9500 . ?
C34 N35 1.375(10) . ?
C34 C40 1.459(12) . ?
O36 C37 1.425(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 C41 1.360(12) . ?
C40 C45 1.457(13) . ?
C41 N42 1.315(11) . ?
C41 F46 1.355(10) . ?
N42 C43 1.311(12) . ?
C43 F47 1.350(10) . ?
C43 C44 1.392(11) . ?
C44 C45 1.357(13) . ?
C44 H44 0.9500 . ?
C50 C51 1.389(12) . ?
C50 C55 1.455(12) . ?
C51 N52 1.323(12) . ?
C51 F56 1.354(9) . ?
N52 C53 1.318(11) . ?
C53 F57 1.332(10) . ?
C53 C54 1.401(12) . ?
C54 C55 1.351(13) . ?
C54 H54 0.9500 . ?
