#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:38:16 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134092.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_7134092
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 Pd0.73 Pt0.27'
_chemical_formula_weight         746.19
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.123(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.5939(16)
_cell_length_b                   13.4092(6)
_cell_length_c                   13.4299(6)
_cell_measurement_reflns_used    20553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.865
_cell_measurement_theta_min      2.15
_cell_volume                     5811.8(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0888
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34315
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.155
_diffrn_source                   'Mo Genix 3D VHF'
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_correction_T_min  0.9202
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       plate
_exptl_crystal_F_000             2998
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.878
_refine_diff_density_min         -2.323
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0775
_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)+(0.1421P)²+18.5850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4394
_reflns_number_total             6931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03784g2.cif
_cod_data_source_block           SjS3_c2c_a
_cod_depositor_comments
'Adding full bibliography for 7134091--7134093.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7134092
_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.
;
_shelx_estimated_absorpt_t_min   0.607
_shelx_estimated_absorpt_t_max   0.971
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
Pd1 Pd 0.4826(6) 0.7057(12) 0.3609(12) 0.0495(4) Uani 0.728(8) 1 d . . P A 1
Pt1 Pt 0.4842(8) 0.7045(16) 0.3629(17) 0.0495(4) Uani 0.272(8) 1 d . . P A 2
N1 N 0.5830(3) 0.7399(5) 0.4741(6) 0.0536(17) Uani 1 1 d . . . . .
C2 C 0.6261(3) 0.7559(6) 0.5277(7) 0.055(2) Uani 1 1 d . . . . .
C3 C 0.6380(3) 0.7732(6) 0.6339(7) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.617949 0.771117 0.671741 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6787(3) 0.7931(6) 0.6839(7) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.686458 0.804282 0.756640 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7091(3) 0.7975(6) 0.6306(7) 0.057(2) Uani 1 1 d . . . . .
C6 C 0.6961(3) 0.7801(6) 0.5240(7) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.715774 0.783199 0.485161 0.071 Uiso 1 1 calc R U . . .
C7 C 0.6560(3) 0.7587(6) 0.4743(7) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.648243 0.745448 0.401940 0.067 Uiso 1 1 calc R U . . .
C8 C 0.7536(3) 0.8230(7) 0.6856(7) 0.062(2) Uani 1 1 d . . . . .
H8A H 0.771604 0.766222 0.679049 0.074 Uiso 1 1 calc R U . . .
H8AB H 0.756403 0.832920 0.760303 0.074 Uiso 1 1 calc R U . . .
C9 C 0.7685(3) 0.9169(7) 0.6421(7) 0.060(2) Uani 1 1 d . . . . .
H9A H 0.762958 0.909685 0.566101 0.072 Uiso 1 1 calc R U . . .
H9AB H 0.798802 0.923557 0.672114 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7533(4) 1.1038(7) 0.6041(9) 0.072(3) Uani 1 1 d . . . . .
H11A H 0.783387 1.113916 0.614440 0.087 Uiso 1 1 calc R U . . .
H11B H 0.742596 1.163038 0.632398 0.087 Uiso 1 1 calc R U . . .
C10 C 0.7472(4) 1.0124(7) 0.6654(8) 0.065(2) Uani 1 1 d . . . . .
H10A H 0.717092 0.999292 0.650626 0.077 Uiso 1 1 calc R U . . .
H10B H 0.757860 1.027466 0.740233 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6860(4) 1.0872(12) 0.4623(11) 0.101(4) Uani 1 1 d . . . . .
H13A H 0.674290 1.082451 0.387053 0.152 Uiso 1 1 calc R U . . .
H13B H 0.674458 1.145573 0.488300 0.152 Uiso 1 1 calc R U . . .
H13C H 0.679082 1.026803 0.495167 0.152 Uiso 1 1 calc R U . . .
C12 C 0.7320(4) 1.0973(8) 0.4875(8) 0.074(3) Uani 1 1 d . . . . .
H12A H 0.738647 1.158045 0.453422 0.089 Uiso 1 1 calc R U . . .
H12B H 0.743228 1.039326 0.458625 0.089 Uiso 1 1 calc R U . . .
C20 C 0.5610(3) 0.8291(6) 0.4404(7) 0.052(2) Uani 1 1 d . . . . .
C21 C 0.5835(3) 0.9177(6) 0.4497(6) 0.054(2) Uani 1 1 d . . . . .
H21 H 0.612863 0.917524 0.475144 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5618(3) 1.0069(6) 0.4206(7) 0.058(2) Uani 1 1 d . . . . .
C23 C 0.5199(3) 1.0088(6) 0.3838(6) 0.055(2) Uani 1 1 d . . . . .
H23 H 0.505499 1.069827 0.363870 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4986(3) 0.9187(6) 0.3763(6) 0.053(2) Uani 1 1 d . . . . .
N25 N 0.5202(2) 0.8305(5) 0.4036(5) 0.0489(16) Uani 1 1 d . . . . .
O26 O 0.5872(2) 1.0879(4) 0.4331(5) 0.0603(16) Uani 1 1 d . . . . .
C27 C 0.5673(4) 1.1826(6) 0.4025(8) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.588329 1.235278 0.414167 0.093 Uiso 1 1 calc R U . . .
H27B H 0.548022 1.196385 0.443698 0.093 Uiso 1 1 calc R U . . .
H27C H 0.552089 1.180456 0.328833 0.093 Uiso 1 1 calc R U . . .
C30 C 0.5715(3) 0.6388(6) 0.4621(7) 0.053(2) Uani 1 1 d . . . . .
C31 C 0.6018(3) 0.5671(6) 0.5046(6) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.629113 0.587028 0.540655 0.064 Uiso 1 1 calc R U . . .
C32 C 0.5916(3) 0.4679(6) 0.4937(7) 0.053(2) Uani 1 1 d . . . . .
C33 C 0.5513(3) 0.4393(6) 0.4430(6) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.544135 0.370656 0.435840 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5222(3) 0.5101(5) 0.4035(6) 0.049(2) Uani 1 1 d . . . . .
N35 N 0.5330(2) 0.6113(5) 0.4148(5) 0.0504(16) Uani 1 1 d . . . . .
O36 O 0.6187(2) 0.3919(4) 0.5292(4) 0.0542(14) Uani 1 1 d . . . . .
C37 C 0.6607(3) 0.4174(7) 0.5760(8) 0.063(2) Uani 1 1 d . . . . .
H37A H 0.677058 0.356411 0.595580 0.095 Uiso 1 1 calc R U . . .
H37B H 0.662638 0.457854 0.637910 0.095 Uiso 1 1 calc R U . . .
H37C H 0.671387 0.455553 0.526717 0.095 Uiso 1 1 calc R U . . .
C40 C 0.4537(3) 0.9071(6) 0.3390(6) 0.052(2) Uani 1 1 d . . . . .
C41 C 0.4247(4) 0.9820(6) 0.3196(7) 0.059(2) Uani 1 1 d . . . . .
N42 N 0.3847(3) 0.9732(5) 0.2955(6) 0.0558(18) Uani 1 1 d . . . . .
C43 C 0.3712(3) 0.8804(7) 0.2914(7) 0.061(2) Uani 1 1 d . . . . .
C44 C 0.3956(3) 0.7959(6) 0.3080(6) 0.055(2) Uani 1 1 d . . . . .
H44 H 0.383537 0.731520 0.305302 0.066 Uiso 1 1 calc R U . . .
C45 C 0.4376(3) 0.8068(6) 0.3283(7) 0.055(2) Uani 1 1 d . . . . .
F46 F 0.43756(18) 1.0788(3) 0.3240(4) 0.0611(14) Uani 1 1 d . . . . .
F47 F 0.32969(19) 0.8714(4) 0.2683(5) 0.0684(15) Uani 1 1 d . . . . .
C50 C 0.4788(3) 0.4909(6) 0.3475(6) 0.058(3) Uani 1 1 d . . . . .
C51 C 0.4605(3) 0.3987(6) 0.3208(6) 0.052(2) Uani 1 1 d . . . . .
N52 N 0.4226(3) 0.3815(5) 0.2691(5) 0.0543(17) Uani 1 1 d . . . . .
C53 C 0.3994(3) 0.4604(6) 0.2384(7) 0.055(2) Uani 1 1 d . . . . .
C54 C 0.4125(3) 0.5596(6) 0.2582(6) 0.055(2) Uani 1 1 d . . . . .
H54 H 0.394288 0.613608 0.232116 0.066 Uiso 1 1 calc R U . . .
C55 C 0.4519(3) 0.5757(6) 0.3154(6) 0.053(2) Uani 1 1 d . . . . .
F56 F 0.48393(18) 0.3152(4) 0.3499(4) 0.0599(14) Uani 1 1 d . . . . .
F57 F 0.36056(17) 0.4424(4) 0.1844(4) 0.0602(13) 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
C45 Pd1 C55 103.1(9) . . ?
C45 Pd1 N35 171.8(9) . . ?
C55 Pd1 N35 83.0(7) . . ?
C45 Pd1 N25 83.1(7) . . ?
C55 Pd1 N25 173.0(11) . . ?
N35 Pd1 N25 91.2(8) . . ?
N35 Pt1 C45 172.8(13) . . ?
N35 Pt1 C55 84.0(9) . . ?
C45 Pt1 C55 101.0(11) . . ?
N35 Pt1 N25 93.1(10) . . ?
C45 Pt1 N25 82.3(9) . . ?
C55 Pt1 N25 175.1(15) . . ?
C30 N1 C20 132.5(8) . . ?
C30 N1 C2 114.0(7) . . ?
C20 N1 C2 113.4(7) . . ?
C7 C2 C3 118.9(9) . . ?
C7 C2 N1 121.0(8) . . ?
C3 C2 N1 120.0(9) . . ?
C4 C3 C2 119.9(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.7(9) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 116.8(9) . . ?
C6 C5 C8 121.7(9) . . ?
C4 C5 C8 121.5(8) . . ?
C7 C6 C5 121.7(9) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 120.9(9) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C5 C8 C9 112.4(8) . . ?
C5 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C5 C8 H8AB 109.1 . . ?
C9 C8 H8AB 109.1 . . ?
H8A C8 H8AB 107.8 . . ?
C8 C9 C10 112.8(8) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9AB 109.0 . . ?
C10 C9 H9AB 109.0 . . ?
H9A C9 H9AB 107.8 . . ?
C10 C11 C12 114.3(9) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C10 C9 114.8(8) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
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 . . ?
C13 C12 C11 113.4(10) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N25 C20 C21 120.0(8) . . ?
N25 C20 N1 121.9(8) . . ?
C21 C20 N1 118.1(9) . . ?
C20 C21 C22 118.5(9) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 O26 125.5(8) . . ?
C23 C22 C21 121.7(8) . . ?
O26 C22 C21 112.8(9) . . ?
C22 C23 C24 118.0(9) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
N25 C24 C23 120.0(9) . . ?
N25 C24 C40 114.7(7) . . ?
C23 C24 C40 125.3(8) . . ?
C20 N25 C24 121.8(7) . . ?
C20 N25 Pt1 124.0(9) . . ?
C24 N25 Pt1 113.7(9) . . ?
C20 N25 Pd1 125.4(7) . . ?
C24 N25 Pd1 112.3(8) . . ?
C22 O26 C27 116.3(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 C31 120.4(8) . . ?
N35 C30 N1 121.6(8) . . ?
C31 C30 N1 117.9(8) . . ?
C32 C31 C30 119.4(9) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
O36 C32 C31 124.4(9) . . ?
O36 C32 C33 115.6(7) . . ?
C31 C32 C33 120.0(9) . . ?
C34 C33 C32 119.7(8) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 N35 119.7(8) . . ?
C33 C34 C50 125.6(7) . . ?
N35 C34 C50 114.6(7) . . ?
C30 N35 C34 120.7(7) . . ?
C30 N35 Pt1 125.6(9) . . ?
C34 N35 Pt1 113.5(9) . . ?
C30 N35 Pd1 126.1(7) . . ?
C34 N35 Pd1 113.0(8) . . ?
C32 O36 C37 117.5(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 115.9(9) . . ?
C41 C40 C24 126.8(8) . . ?
C45 C40 C24 117.2(7) . . ?
N42 C41 F46 113.0(9) . . ?
N42 C41 C40 127.7(8) . . ?
F46 C41 C40 119.3(9) . . ?
C41 N42 C43 114.6(9) . . ?
N42 C43 F47 114.6(9) . . ?
N42 C43 C44 125.8(10) . . ?
F47 C43 C44 119.6(8) . . ?
C45 C44 C43 118.5(9) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C40 117.2(8) . . ?
C44 C45 Pd1 130.6(8) . . ?
C40 C45 Pd1 111.9(9) . . ?
C44 C45 Pt1 131.2(9) . . ?
C40 C45 Pt1 111.2(10) . . ?
C51 C50 C55 115.4(9) . . ?
C51 C50 C34 126.7(8) . . ?
C55 C50 C34 117.8(7) . . ?
N52 C51 F56 114.4(7) . . ?
N52 C51 C50 126.9(8) . . ?
F56 C51 C50 118.7(8) . . ?
C51 N52 C53 115.8(8) . . ?
N52 C53 F57 115.6(7) . . ?
N52 C53 C54 125.4(9) . . ?
F57 C53 C54 119.0(8) . . ?
C55 C54 C53 117.7(8) . . ?
C55 C54 H54 121.1 . . ?
C53 C54 H54 121.1 . . ?
C54 C55 C50 118.6(7) . . ?
C54 C55 Pd1 130.1(8) . . ?
C50 C55 Pd1 111.2(8) . . ?
C54 C55 Pt1 131.6(9) . . ?
C50 C55 Pt1 109.7(9) . . ?
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 C45 1.986(19) . ?
Pd1 C55 2.032(18) . ?
Pd1 N35 2.077(18) . ?
Pd1 N25 2.079(18) . ?
Pt1 N35 2.03(2) . ?
Pt1 C45 2.03(3) . ?
Pt1 C55 2.04(2) . ?
Pt1 N25 2.06(2) . ?
N1 C30 1.407(10) . ?
N1 C20 1.413(11) . ?
N1 C2 1.441(12) . ?
C2 C7 1.386(13) . ?
C2 C3 1.389(12) . ?
C3 C4 1.372(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(13) . ?
C5 C8 1.512(15) . ?
C6 C7 1.358(14) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.530(13) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.540(13) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C11 C10 1.523(13) . ?
C11 C12 1.533(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C13 C12 1.492(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 N25 1.321(12) . ?
C20 C21 1.395(12) . ?
C21 C22 1.397(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.358(14) . ?
C22 O26 1.363(11) . ?
C23 C24 1.395(12) . ?
C23 H23 0.9500 . ?
C24 N25 1.383(10) . ?
C24 C40 1.457(15) . ?
O26 C27 1.440(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 N35 1.325(12) . ?
C30 C31 1.400(12) . ?
C31 C32 1.372(11) . ?
C31 H31 0.9500 . ?
C32 O36 1.361(11) . ?
C32 C33 1.388(13) . ?
C33 C34 1.361(12) . ?
C33 H33 0.9500 . ?
C34 N35 1.401(10) . ?
C34 C50 1.464(13) . ?
O36 C37 1.418(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 C41 1.373(13) . ?
C40 C45 1.443(11) . ?
C41 N42 1.297(13) . ?
C41 F46 1.363(9) . ?
N42 C43 1.321(11) . ?
C43 F47 1.348(12) . ?
C43 C44 1.381(13) . ?
C44 C45 1.368(14) . ?
C44 H44 0.9500 . ?
C50 C51 1.384(12) . ?
C50 C55 1.443(12) . ?
C51 N52 1.291(12) . ?
C51 F56 1.361(9) . ?
N52 C53 1.310(11) . ?
C53 F57 1.329(11) . ?
C53 C54 1.403(11) . ?
C54 C55 1.350(13) . ?
C54 H54 0.9500 . ?
