#------------------------------------------------------------------------------
#$Date: 2025-12-12 00:29:41 +0100 (Fri 12 de Dec de 2025) $
#$Revision: 304178 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/64/1576414.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_1576414
loop_
_publ_author_name
'Parbin, Minaz'
'Sivalingam, Vellaiyadevan'
'Venkatachalam, Ramkumar'
'Chand, Dillip Kumar'
_publ_section_title
;
 Conformational Adaptability Enabled Higher-Order Self-Sorting Processes
 in Coordination Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05568G
_journal_year                    2026
_chemical_formula_moiety
'C92 H60 N12 O4 Pd2, 2(B F4), 6(C2H6OS),4(C4H8O),3(C2H3N)'
_chemical_formula_sum            'C126 H137 B2 F8 N15 O14 Pd2 S6'
_chemical_formula_weight         2664.32
_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-2025/1
_audit_update_record
;
2025-11-27 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5648(7)
_cell_length_b                   12.5886(4)
_cell_length_c                   43.6132(14)
_cell_measurement_reflns_used    436
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.56
_cell_volume                     12343.6(7)
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_molecular_graphics    'Mercury (Bruno et al., 2002)'
_computing_publication_material  'ORTEP-3 (version 2023.1)(Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2019)'
_computing_structure_solution    'Bruker D8 QUEST'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1805
_diffrn_reflns_av_unetI/netI     0.2162
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11931
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        16.994
_diffrn_reflns_theta_max         16.994
_diffrn_reflns_theta_min         1.931
_diffrn_source                   'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2018'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       Block
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1062P)²+54.8014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2513
_reflns_number_total             3599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05568g2.cif
_cod_data_source_block           MINAZ-6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1576414
_shelx_shelxl_version_number     2025/1
_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   0.913
_shelx_estimated_absorpt_t_max   0.940
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
B1 B 0.8295(15) 0.111(3) 0.1085(9) 0.091(9) Uani 1 1 d . U . . .
C1 C 0.4746(10) 0.6855(18) 0.4659(7) 0.081(7) Uani 1 1 d . . . . .
H1 H 0.449376 0.643571 0.477332 0.097 Uiso 1 1 calc R U . . .
C2 C 0.5127(14) 0.761(2) 0.4806(5) 0.105(8) Uani 1 1 d . . . . .
H2 H 0.513436 0.770922 0.502245 0.125 Uiso 1 1 calc R U . . .
C3 C 0.5506(9) 0.8224(16) 0.4626(6) 0.073(6) Uani 1 1 d . . . . .
H3 H 0.575610 0.875238 0.472381 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5512(9) 0.8060(17) 0.4313(6) 0.066(6) Uani 1 1 d . . . . .
C5 C 0.5087(8) 0.7305(15) 0.4182(5) 0.055(5) Uani 1 1 d . U . . .
H5 H 0.504670 0.720317 0.396522 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5849(9) 0.8752(15) 0.3846(6) 0.057(6) Uani 1 1 d . U . . .
C7 C 0.6298(8) 0.9505(14) 0.3728(4) 0.060(5) Uani 1 1 d . U . . .
C8 C 0.6567(8) 1.0250(15) 0.3905(5) 0.080(6) Uani 1 1 d . U . . .
H8 H 0.648703 1.030537 0.411436 0.095 Uiso 1 1 calc R U . . .
C9 C 0.6971(8) 1.0961(15) 0.3783(5) 0.075(6) Uani 1 1 d . U . . .
H9 H 0.714771 1.152081 0.390533 0.090 Uiso 1 1 calc R U . . .
C10 C 0.7101(8) 1.0823(14) 0.3486(5) 0.068(6) Uani 1 1 d . U . . .
H10 H 0.739514 1.126341 0.340778 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6821(8) 1.0061(14) 0.3293(5) 0.061(5) Uani 1 1 d . U . . .
C12 C 0.6435(7) 0.9382(13) 0.3427(4) 0.054(5) Uani 1 1 d . U . . .
H12 H 0.625887 0.881332 0.330869 0.065 Uiso 1 1 calc R U . . .
C15 C 0.7275(9) 1.0089(17) 0.2412(6) 0.089(7) Uani 1 1 d . U . . .
C16 C 0.7645(12) 1.100(2) 0.2361(7) 0.129(9) Uani 1 1 d . U . . .
H16 H 0.774308 1.153108 0.251186 0.154 Uiso 1 1 calc R U . . .
C17 C 0.7852(14) 1.102(3) 0.2053(8) 0.169(12) Uani 1 1 d . U . . .
H17 H 0.813263 1.154022 0.200587 0.203 Uiso 1 1 calc R U . . .
C18 C 0.7653(12) 1.029(2) 0.1828(7) 0.131(9) Uani 1 1 d . U . . .
H18 H 0.776245 1.038305 0.162359 0.157 Uiso 1 1 calc R U . . .
C19 C 0.7292(9) 0.9437(18) 0.1896(5) 0.090(7) Uani 1 1 d . U . . .
C20 C 0.7110(8) 0.9332(15) 0.2189(5) 0.070(6) Uani 1 1 d . U . . .
H20 H 0.687195 0.874384 0.223835 0.084 Uiso 1 1 calc R U . . .
C21 C 0.7098(10) 0.8657(19) 0.1653(6) 0.082(7) Uani 1 1 d . U . . .
C22 C 0.7038(7) 0.8152(13) 0.1103(4) 0.049(5) Uani 1 1 d . U . . .
C23 C 0.7366(8) 0.8346(14) 0.0845(4) 0.059(5) Uani 1 1 d . U . . .
H23 H 0.767890 0.885076 0.084560 0.071 Uiso 1 1 calc R U . . .
C24 C 0.7189(8) 0.7739(14) 0.0597(4) 0.064(5) Uani 1 1 d . U . . .
H24 H 0.737607 0.784808 0.041294 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6757(8) 0.6981(15) 0.0597(5) 0.071(6) Uani 1 1 d . U . . .
H25 H 0.665745 0.658418 0.041437 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6611(7) 0.7404(13) 0.1100(4) 0.049(5) Uani 1 1 d . U . . .
H26 H 0.640226 0.731103 0.127879 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6843(8) 0.4166(14) 0.0911(5) 0.062(5) Uani 1 1 d . U . . .
H27 H 0.687268 0.429387 0.069839 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7210(9) 0.3472(15) 0.1059(5) 0.074(6) Uani 1 1 d . U . . .
H28 H 0.751590 0.315895 0.095247 0.089 Uiso 1 1 calc R U . . .
C29 C 0.7160(8) 0.3183(14) 0.1371(4) 0.065(6) Uani 1 1 d . U . . .
H29 H 0.740110 0.264068 0.146803 0.079 Uiso 1 1 calc R U . . .
C30 C 0.6748(9) 0.3721(15) 0.1525(5) 0.069(6) Uani 1 1 d . U . . .
C31 C 0.6381(8) 0.4449(15) 0.1363(5) 0.070(6) Uani 1 1 d . U . . .
H31 H 0.608385 0.479640 0.146737 0.085 Uiso 1 1 calc R U . . .
C34 C 0.6375(11) 0.341(2) 0.2427(5) 0.073(6) Uani 0.469(15) 1 d G U P A 1
C35 C 0.6247(11) 0.2448(17) 0.2562(6) 0.073(6) Uani 0.469(15) 1 d G U P A 1
H35 H 0.626597 0.180711 0.244865 0.087 Uiso 0.469(15) 1 calc R U P A 1
C36 C 0.6092(11) 0.2421(17) 0.2864(6) 0.073(6) Uani 0.469(15) 1 d G U P A 1
H36 H 0.600432 0.176245 0.295626 0.087 Uiso 0.469(15) 1 calc R U P A 1
C37 C 0.6064(11) 0.336(2) 0.3030(5) 0.072(6) Uani 0.469(15) 1 d G U P A 1
C38 C 0.6192(12) 0.4323(17) 0.2895(6) 0.073(6) Uani 0.469(15) 1 d G U P A 1
H38 H 0.617264 0.496408 0.300918 0.087 Uiso 0.469(15) 1 calc R U P A 1
C39 C 0.6347(11) 0.4350(17) 0.2594(6) 0.073(6) Uani 0.469(15) 1 d G U P A 1
H39 H 0.643429 0.500876 0.250157 0.087 Uiso 0.469(15) 1 calc R U P A 1
C34A C 0.6198(11) 0.3196(19) 0.2372(4) 0.074(6) Uani 0.531(15) 1 d G U P A 2
C35A C 0.6605(8) 0.2793(18) 0.2600(6) 0.074(6) Uani 0.531(15) 1 d G U P A 2
H35A H 0.698053 0.254249 0.254781 0.088 Uiso 0.531(15) 1 calc R U P A 2
C36A C 0.6462(9) 0.2756(18) 0.2903(5) 0.074(6) Uani 0.531(15) 1 d G U P A 2
H36A H 0.673982 0.248079 0.305888 0.088 Uiso 0.531(15) 1 calc R U P A 2
C37A C 0.5912(11) 0.3122(19) 0.2979(4) 0.074(6) Uani 0.531(15) 1 d G U P A 2
C38A C 0.5505(8) 0.3525(17) 0.2751(6) 0.074(6) Uani 0.531(15) 1 d G U P A 2
H38A H 0.512866 0.377541 0.280304 0.088 Uiso 0.531(15) 1 calc R U P A 2
C39A C 0.5648(10) 0.3562(17) 0.2448(5) 0.074(6) Uani 0.531(15) 1 d G U P A 2
H39A H 0.536936 0.383712 0.229197 0.088 Uiso 0.531(15) 1 calc R U P A 2
C42 C 0.5471(9) 0.3590(16) 0.3865(5) 0.074(6) Uani 1 1 d . U . . .
C43 C 0.5628(8) 0.2958(16) 0.4118(5) 0.079(6) Uani 1 1 d . U . . .
H43 H 0.591117 0.240257 0.410732 0.095 Uiso 1 1 calc R U . . .
C44 C 0.5361(10) 0.3157(17) 0.4388(5) 0.097(7) Uani 1 1 d . U . . .
H44 H 0.547194 0.275844 0.456877 0.116 Uiso 1 1 calc R U . . .
C45 C 0.4930(9) 0.3943(16) 0.4391(5) 0.079(6) Uani 1 1 d . U . . .
H45 H 0.472673 0.402838 0.457096 0.095 Uiso 1 1 calc R U . . .
C46 C 0.5060(8) 0.4415(15) 0.3896(5) 0.074(6) Uani 1 1 d . U . . .
H46 H 0.497010 0.487433 0.372534 0.089 Uiso 1 1 calc R U . . .
C47 C 0.5319(7) 0.6467(16) 0.3132(4) 0.079(6) Uani 1 1 d . . . . .
H47A H 0.544236 0.684148 0.295133 0.118 Uiso 1 1 calc R U . . .
H47B H 0.561901 0.657071 0.330588 0.118 Uiso 1 1 calc R U . . .
H47C H 0.527924 0.570665 0.308654 0.118 Uiso 1 1 calc R U . . .
C48 C 0.4167(9) 0.6396(17) 0.2919(4) 0.091(7) Uani 1 1 d . . . . .
H48A H 0.424288 0.675488 0.272678 0.137 Uiso 1 1 calc R U . . .
H48B H 0.426938 0.564214 0.290486 0.137 Uiso 1 1 calc R U . . .
H48C H 0.374524 0.646552 0.295354 0.137 Uiso 1 1 calc R U . . .
C49 C 0.3195(13) 0.339(2) 0.5041(7) 0.171(13) Uani 1 1 d . . . . .
H49A H 0.310280 0.309645 0.523952 0.257 Uiso 1 1 calc R U . . .
H49B H 0.282849 0.364928 0.492878 0.257 Uiso 1 1 calc R U . . .
H49C H 0.336937 0.283074 0.491980 0.257 Uiso 1 1 calc R U . . .
C50 C 0.3244(11) 0.537(2) 0.5267(6) 0.131(9) Uani 1 1 d . . . . .
H50A H 0.315978 0.511312 0.547085 0.196 Uiso 1 1 calc R U . . .
H50B H 0.343030 0.607414 0.528721 0.196 Uiso 1 1 calc R U . . .
H50C H 0.287193 0.542211 0.513463 0.196 Uiso 1 1 calc R U . . .
F1 F 0.8372(5) 0.1745(11) 0.1339(3) 0.119(4) Uani 1 1 d . . . . .
F2 F 0.8189(7) 0.1718(11) 0.0836(3) 0.137(5) Uani 1 1 d . . . . .
F3 F 0.8851(11) 0.0752(16) 0.1044(6) 0.250(12) Uani 1 1 d . . . . .
F4 F 0.7900(14) 0.0450(16) 0.1104(3) 0.300(17) Uani 1 1 d . . . . .
N1 N 0.4743(6) 0.6735(11) 0.4361(5) 0.060(4) Uani 1 1 d . . . . .
C13 C 0.6968(9) 0.9973(17) 0.2987(6) 0.075(7) Uani 1 1 d . . . . .
C14 C 0.7092(8) 1.0015(16) 0.2738(6) 0.070(7) Uani 1 1 d . . . . .
N4 N 0.6466(6) 0.6778(11) 0.0850(3) 0.059(4) Uani 1 1 d . . . . .
N5 N 0.6427(6) 0.4695(10) 0.1059(3) 0.051(4) Uani 1 1 d . . . . .
C32 C 0.6612(9) 0.3528(16) 0.1843(6) 0.077(7) Uani 1 1 d . . . . .
C33 C 0.6465(12) 0.338(2) 0.2091(7) 0.107(10) Uani 1 1 d . . . . .
C40 C 0.5819(11) 0.3309(19) 0.3323(7) 0.101(9) Uani 1 1 d . . . . .
C41 C 0.5671(10) 0.3406(17) 0.3569(6) 0.077(7) Uani 1 1 d . . . . .
N6 N 0.4787(6) 0.4586(11) 0.4152(3) 0.060(4) Uani 1 1 d . . . . .
N2 N 0.5860(7) 0.8697(11) 0.4150(4) 0.062(5) Uani 1 1 d . . . . .
H2A H 0.611564 0.910957 0.425613 0.074 Uiso 1 1 calc R U . . .
O2 O 0.5511(6) 0.8258(9) 0.3667(3) 0.072(4) Uani 1 1 d . . . . .
O3 O 0.6818(6) 0.7876(11) 0.1742(3) 0.085(4) Uani 1 1 d . . . . .
N3 N 0.7219(7) 0.8833(12) 0.1360(3) 0.072(5) Uani 1 1 d . . . . .
H3A H 0.742263 0.940762 0.132252 0.087 Uiso 1 1 calc R U . . .
O5 O 0.4455(5) 0.6379(9) 0.3507(3) 0.067(4) Uani 1 1 d . . . . .
O6 O 0.3847(7) 0.4894(12) 0.4797(3) 0.104(5) Uani 1 1 d . . . . .
Pd1 Pd 0.41554(7) 0.57044(11) 0.41518(3) 0.0624(8) Uani 1 1 d . . . . .
S1 S 0.4609(2) 0.6988(4) 0.32310(12) 0.0742(18) Uani 1 1 d . . . . .
S2 S 0.3726(3) 0.4489(5) 0.51041(16) 0.106(2) 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'
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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 '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
F4 B1 F2 111(3) . . ?
F4 B1 F1 113(3) . . ?
F2 B1 F1 109(3) . . ?
F4 B1 F3 118(3) . . ?
F2 B1 F3 101(3) . . ?
F1 B1 F3 104(3) . . ?
N1 C1 C2 119(2) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C1 C2 C3 119(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 121(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
N2 C4 C3 118.9(18) . . ?
N2 C4 C5 125(2) . . ?
C3 C4 C5 115(2) . . ?
N1 C5 C4 121.3(19) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
O2 C6 N2 124.9(19) . . ?
O2 C6 C7 120(2) . . ?
N2 C6 C7 114.6(19) . . ?
C8 C7 C12 120.1(18) . . ?
C8 C7 C6 122.4(19) . . ?
C12 C7 C6 117.6(17) . . ?
C7 C8 C9 121(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.2(19) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 122.7(19) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 116.0(19) . . ?
C12 C11 C13 124.1(18) . . ?
C10 C11 C13 119.8(17) . . ?
C7 C12 C11 122.1(17) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C20 C15 C16 124(2) . . ?
C20 C15 C14 122.4(19) . . ?
C16 C15 C14 114(2) . . ?
C15 C16 C17 113(3) . . ?
C15 C16 H16 123.7 . . ?
C17 C16 H16 123.7 . . ?
C18 C17 C16 122(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 121(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120(2) . . ?
C20 C19 C21 120(2) . . ?
C18 C19 C21 120(2) . . ?
C15 C20 C19 120(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O3 C21 N3 125(2) . . ?
O3 C21 C19 115(2) . . ?
N3 C21 C19 120(2) . . ?
C26 C22 C23 122.2(18) . . ?
C26 C22 N3 125.3(16) . . ?
C23 C22 N3 112.4(15) . . ?
C24 C23 C22 113.4(18) . . ?
C24 C23 H23 123.3 . . ?
C22 C23 H23 123.3 . . ?
C23 C24 C25 124.0(19) . . ?
C23 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
C24 C25 N4 121.7(19) . . ?
C24 C25 H25 119.2 . . ?
N4 C25 H25 119.2 . . ?
C22 C26 N4 122.3(17) . . ?
C22 C26 H26 118.8 . . ?
N4 C26 H26 118.8 . . ?
C28 C27 N5 121.2(19) . . ?
C28 C27 H27 119.4 . . ?
N5 C27 H27 119.4 . . ?
C27 C28 C29 122.3(19) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 117.1(18) . . ?
C30 C29 H29 121.5 . . ?
C28 C29 H29 121.5 . . ?
C29 C30 C31 118(2) . . ?
C29 C30 C32 126.0(18) . . ?
C31 C30 C32 115.3(18) . . ?
N5 C31 C30 123.4(19) . . ?
N5 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 116(2) . . ?
C39 C34 C33 123(2) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C40 122(2) . . ?
C36 C37 C40 118(2) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A C33 111.6(19) . . ?
C39A C34A C33 127.0(18) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A C40 120.0(18) . . ?
C36A C37A C40 118.5(18) . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A C34A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C34A C39A H39A 120.0 . . ?
C43 C42 C46 119(2) . . ?
C43 C42 C41 123(2) . . ?
C46 C42 C41 118(2) . . ?
C42 C43 C44 118(2) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C45 C44 C43 119(2) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
N6 C45 C44 123(2) . . ?
N6 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
N6 C46 C42 123(2) . . ?
N6 C46 H46 118.3 . . ?
C42 C46 H46 118.3 . . ?
S1 C47 H47A 109.5 . . ?
S1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S1 C48 H48A 109.5 . . ?
S1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
S2 C49 H49A 109.5 . . ?
S2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S2 C50 H50A 109.5 . . ?
S2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C1 N1 C5 123.8(17) . . ?
C1 N1 Pd1 118.1(16) . . ?
C5 N1 Pd1 118.0(16) . . ?
C14 C13 C11 173(2) . . ?
C13 C14 C15 178(2) . . ?
C26 N4 C25 116.4(17) . . ?
C26 N4 Pd1 121.9(11) . 2_655 ?
C25 N4 Pd1 121.6(13) . 2_655 ?
C27 N5 C31 117.3(15) . . ?
C27 N5 Pd1 123.3(12) . 2_655 ?
C31 N5 Pd1 119.2(11) . 2_655 ?
C33 C32 C30 176(2) . . ?
C32 C33 C34A 171(3) . . ?
C32 C33 C34 166(3) . . ?
C41 C40 C37 170(3) . . ?
C41 C40 C37A 171(3) . . ?
C40 C41 C42 176(3) . . ?
C45 N6 C46 117.1(17) . . ?
C45 N6 Pd1 123.4(14) . . ?
C46 N6 Pd1 119.4(13) . . ?
C6 N2 C4 126.2(17) . . ?
C6 N2 H2A 116.9 . . ?
C4 N2 H2A 116.9 . . ?
C21 N3 C22 124.9(17) . . ?
C21 N3 H3A 117.5 . . ?
C22 N3 H3A 117.5 . . ?
N4 Pd1 N5 89.7(5) 2_655 2_655 ?
N4 Pd1 N6 179.3(6) 2_655 . ?
N5 Pd1 N6 89.6(6) 2_655 . ?
N4 Pd1 N1 90.1(5) 2_655 . ?
N5 Pd1 N1 179.4(6) 2_655 . ?
N6 Pd1 N1 90.7(6) . . ?
O5 S1 C48 104.3(8) . . ?
O5 S1 C47 106.0(8) . . ?
C48 S1 C47 96.7(9) . . ?
O6 S2 C50 108.5(11) . . ?
O6 S2 C49 107.0(12) . . ?
C50 S2 C49 96.9(13) . . ?
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
B1 F4 1.23(3) . ?
B1 F2 1.33(3) . ?
B1 F1 1.36(3) . ?
B1 F3 1.36(3) . ?
C1 N1 1.31(2) . ?
C1 C2 1.40(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.44(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 N2 1.36(2) . ?
C4 C5 1.43(2) . ?
C5 N1 1.35(2) . ?
C5 H5 0.9500 . ?
C6 O2 1.21(2) . ?
C6 N2 1.33(2) . ?
C6 C7 1.51(2) . ?
C7 C8 1.33(2) . ?
C7 C12 1.38(2) . ?
C8 C9 1.41(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(2) . ?
C11 C13 1.41(3) . ?
C12 H12 0.9500 . ?
C15 C20 1.39(2) . ?
C15 C16 1.45(3) . ?
C15 C14 1.52(3) . ?
C16 C17 1.46(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.40(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.38(3) . ?
C19 C21 1.48(3) . ?
C20 H20 0.9500 . ?
C21 O3 1.25(2) . ?
C21 N3 1.35(3) . ?
C22 C26 1.35(2) . ?
C22 C23 1.42(2) . ?
C22 N3 1.44(2) . ?
C23 C24 1.35(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 N4 1.36(2) . ?
C25 H25 0.9500 . ?
C26 N4 1.36(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.33(2) . ?
C27 N5 1.36(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.42(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.39(2) . ?
C30 C32 1.47(3) . ?
C31 N5 1.37(2) . ?
C31 H31 0.9500 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C34 C33 1.50(3) . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C40 1.43(3) . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C34A C33 1.43(3) . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C40 1.55(3) . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C42 C43 1.38(2) . ?
C42 C46 1.41(2) . ?
C42 C41 1.42(3) . ?
C43 C44 1.39(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.39(2) . ?
C44 H44 0.9500 . ?
C45 N6 1.34(2) . ?
C45 H45 0.9500 . ?
C46 N6 1.34(2) . ?
C46 H46 0.9500 . ?
C47 S1 1.816(17) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 S1 1.781(19) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 S2 1.84(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 S2 1.75(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N1 Pd1 2.016(15) . ?
C13 C14 1.14(2) . ?
N4 Pd1 1.947(15) 2_655 ?
N5 Pd1 1.995(13) 2_655 ?
C32 C33 1.17(3) . ?
C40 C41 1.16(3) . ?
N6 Pd1 2.004(14) . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
O5 S1 1.493(12) . ?
O6 S2 1.481(14) . ?
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
N1 C1 C2 C3 0(3) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 N2 177.2(18) . . . . ?
C2 C3 C4 C5 5(3) . . . . ?
N2 C4 C5 N1 -177.3(16) . . . . ?
C3 C4 C5 N1 -5(2) . . . . ?
O2 C6 C7 C8 162.5(18) . . . . ?
N2 C6 C7 C8 -17(2) . . . . ?
O2 C6 C7 C12 -19(2) . . . . ?
N2 C6 C7 C12 161.5(16) . . . . ?
C12 C7 C8 C9 3(3) . . . . ?
C6 C7 C8 C9 -177.9(16) . . . . ?
C7 C8 C9 C10 -4(3) . . . . ?
C8 C9 C10 C11 5(3) . . . . ?
C9 C10 C11 C12 -5(3) . . . . ?
C9 C10 C11 C13 178.9(18) . . . . ?
C8 C7 C12 C11 -4(3) . . . . ?
C6 C7 C12 C11 176.9(15) . . . . ?
C10 C11 C12 C7 5(2) . . . . ?
C13 C11 C12 C7 -179.4(17) . . . . ?
C20 C15 C16 C17 -3(3) . . . . ?
C14 C15 C16 C17 176(2) . . . . ?
C15 C16 C17 C18 7(4) . . . . ?
C16 C17 C18 C19 -7(4) . . . . ?
C17 C18 C19 C20 3(4) . . . . ?
C17 C18 C19 C21 -178(2) . . . . ?
C16 C15 C20 C19 -1(3) . . . . ?
C14 C15 C20 C19 -179.6(18) . . . . ?
C18 C19 C20 C15 1(3) . . . . ?
C21 C19 C20 C15 -177.6(18) . . . . ?
C20 C19 C21 O3 -7(3) . . . . ?
C18 C19 C21 O3 175(2) . . . . ?
C20 C19 C21 N3 172.1(18) . . . . ?
C18 C19 C21 N3 -7(3) . . . . ?
C26 C22 C23 C24 2(2) . . . . ?
N3 C22 C23 C24 -177.8(14) . . . . ?
C22 C23 C24 C25 -3(2) . . . . ?
C23 C24 C25 N4 0(3) . . . . ?
C23 C22 C26 N4 1(2) . . . . ?
N3 C22 C26 N4 -179.2(14) . . . . ?
N5 C27 C28 C29 5(3) . . . . ?
C27 C28 C29 C30 -6(3) . . . . ?
C28 C29 C30 C31 5(3) . . . . ?
C28 C29 C30 C32 178.0(18) . . . . ?
C29 C30 C31 N5 -3(3) . . . . ?
C32 C30 C31 N5 -177.1(16) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C36 -173(2) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C40 171(2) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C40 C37 C38 C39 -171(2) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C33 C34 C39 C38 172(2) . . . . ?
C39A C34A C35A C36A 0.0 . . . . ?
C33 C34A C35A C36A 168(2) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C35A C36A C37A C40 -166(2) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C40 C37A C38A C39A 166(2) . . . . ?
C37A C38A C39A C34A 0.0 . . . . ?
C35A C34A C39A C38A 0.0 . . . . ?
C33 C34A C39A C38A -166(3) . . . . ?
C46 C42 C43 C44 1(3) . . . . ?
C41 C42 C43 C44 -174.0(19) . . . . ?
C42 C43 C44 C45 3(3) . . . . ?
C43 C44 C45 N6 -5(3) . . . . ?
C43 C42 C46 N6 -4(3) . . . . ?
C41 C42 C46 N6 171.9(18) . . . . ?
C2 C1 N1 C5 0(3) . . . . ?
C2 C1 N1 Pd1 -176.5(15) . . . . ?
C4 C5 N1 C1 3(3) . . . . ?
C4 C5 N1 Pd1 179.5(12) . . . . ?
C22 C26 N4 C25 -3(2) . . . . ?
C22 C26 N4 Pd1 -179.7(12) . . . 2_655 ?
C24 C25 N4 C26 3(2) . . . . ?
C24 C25 N4 Pd1 179.4(12) . . . 2_655 ?
C28 C27 N5 C31 -3(2) . . . . ?
C28 C27 N5 Pd1 -177.7(13) . . . 2_655 ?
C30 C31 N5 C27 2(2) . . . . ?
C30 C31 N5 Pd1 177.0(13) . . . 2_655 ?
C35 C34 C33 C32 -151(10) . . . . ?
C39 C34 C33 C32 36(11) . . . . ?
C38 C37 C40 C41 -33(16) . . . . ?
C36 C37 C40 C41 156(15) . . . . ?
C44 C45 N6 C46 3(3) . . . . ?
C44 C45 N6 Pd1 178.8(14) . . . . ?
C42 C46 N6 C45 1(3) . . . . ?
C42 C46 N6 Pd1 -174.4(14) . . . . ?
O2 C6 N2 C4 2(3) . . . . ?
C7 C6 N2 C4 -178.2(15) . . . . ?
C3 C4 N2 C6 -169.1(17) . . . . ?
C5 C4 N2 C6 3(3) . . . . ?
O3 C21 N3 C22 1(3) . . . . ?
C19 C21 N3 C22 -178.0(17) . . . . ?
C26 C22 N3 C21 17(3) . . . . ?
C23 C22 N3 C21 -162.4(17) . . . . ?
