#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:34:36 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302484 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/55/1575537.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_1575537
loop_
_publ_author_name
'Ray, Manaswini'
'Krishnaswamy, Shobhana'
'Chand, Dillip Kumar'
_publ_section_title
;
 Hosting of [Cs(crown ether)₂]⁺ type host-guest
 complexes by a nano-sized molecular cuboid.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              17127
_journal_page_last               17138
_journal_paper_doi               10.1039/d5sc03202d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C176 H216 F84 N32 P16 Pd8'
_chemical_formula_weight         5722.52
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-12 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.9423(6)
_cell_length_b                   30.9423(6)
_cell_length_c                   19.3961(7)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      64.89
_cell_measurement_theta_min      2.69
_cell_volume                     18570.3(8)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63473
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        65.240
_diffrn_reflns_theta_max         65.240
_diffrn_reflns_theta_min         2.689
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    4.383
_exptl_absorpt_correction_T_max  0.4649
_exptl_absorpt_correction_T_min  0.2457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_description       prism
_exptl_crystal_F_000             5720
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.202
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8051
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1080
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3261
_refine_ls_wR_factor_ref         0.3819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3217
_reflns_number_total             8051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03202d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575536--1575539.cif.'
_cod_original_cell_volume        18570.3(10)
_cod_database_code               1575537
_shelx_shelxl_version_number     2019/3
_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   0.318
_shelx_estimated_absorpt_t_max   0.471
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'-y, x, -z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'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 0.49999(3) 0.80617(3) 0.19644(4) 0.1218(5) Uani 1 1 d . . . . .
C1 C 0.4441(4) 0.7307(5) 0.2146(6) 0.137(4) Uani 1 1 d . U . . .
H1 H 0.456542 0.721591 0.172262 0.164 Uiso 1 1 calc R U . . .
C2 C 0.4145(4) 0.7042(4) 0.2497(6) 0.127(3) Uani 1 1 d . U . . .
H2 H 0.405045 0.678388 0.227902 0.152 Uiso 1 1 calc R U . . .
C3 C 0.3989(4) 0.7138(5) 0.3134(6) 0.127(3) Uani 1 1 d . U . . .
C4 C 0.4112(4) 0.7528(5) 0.3414(6) 0.140(4) Uani 1 1 d . U . . .
H4 H 0.400513 0.761123 0.385349 0.168 Uiso 1 1 calc R U . . .
C5 C 0.4399(4) 0.7807(4) 0.3052(6) 0.133(3) Uani 1 1 d . U . . .
H5 H 0.448898 0.807212 0.325223 0.160 Uiso 1 1 calc R U . . .
C6 C 0.3693(2) 0.6853(2) 0.3533(4) 0.137(4) Uani 1 1 d G . . . .
C7 C 0.3411(3) 0.6586(3) 0.3176(3) 0.133(4) Uani 1 1 d G . . . .
H7 H 0.340554 0.659032 0.268588 0.160 Uiso 1 1 calc R U . . .
C8 C 0.3136(2) 0.6311(2) 0.3534(4) 0.141(4) Uani 1 1 d G . . . .
C9 C 0.3143(2) 0.6303(2) 0.4251(4) 0.135(4) Uani 1 1 d G . . . .
H9 H 0.295506 0.611556 0.449594 0.162 Uiso 1 1 calc R U . . .
C10 C 0.3425(3) 0.6571(3) 0.4608(3) 0.116(3) Uani 1 1 d G . . . .
C11 C 0.3700(2) 0.6846(2) 0.4250(4) 0.129(3) Uani 1 1 d G . . . .
H11 H 0.389333 0.702954 0.449418 0.155 Uiso 1 1 calc R U . . .
C12 C 0.5602(4) 0.7811(5) 0.3057(6) 0.138(4) Uani 1 1 d . U . . .
H12 H 0.551870 0.807969 0.325333 0.165 Uiso 1 1 calc R U . . .
C13 C 0.5872(4) 0.7532(4) 0.3411(6) 0.141(4) Uani 1 1 d . U . . .
H13 H 0.597795 0.761346 0.385175 0.169 Uiso 1 1 calc R U . . .
C14 C 0.5988(4) 0.7144(4) 0.3141(6) 0.133(3) Uani 1 1 d . U . . .
C15 C 0.5840(4) 0.7038(4) 0.2501(6) 0.123(3) Uani 1 1 d . U . . .
H15 H 0.592552 0.677180 0.229800 0.148 Uiso 1 1 calc R U . . .
C16 C 0.5574(4) 0.7307(5) 0.2152(6) 0.137(4) Uani 1 1 d . U . . .
H16 H 0.546622 0.722344 0.171266 0.165 Uiso 1 1 calc R U . . .
C17 C 0.5740(6) 0.8162(7) 0.1023(7) 0.221(8) Uani 1 1 d . . . . .
H17A H 0.589168 0.795185 0.131423 0.332 Uiso 1 1 calc R U . . .
H17B H 0.557063 0.800787 0.067356 0.332 Uiso 1 1 calc R U . . .
H17C H 0.595125 0.834961 0.079549 0.332 Uiso 1 1 calc R U . . .
C18 C 0.5721(6) 0.8684(6) 0.1919(7) 0.201(7) Uani 1 1 d . . . . .
H18A H 0.552907 0.886075 0.220626 0.302 Uiso 1 1 calc R U . . .
H18B H 0.589443 0.849470 0.221321 0.302 Uiso 1 1 calc R U . . .
H18C H 0.591187 0.887331 0.165180 0.302 Uiso 1 1 calc R U . . .
C19 C 0.5217(5) 0.8742(6) 0.1039(8) 0.197(5) Uani 1 1 d D U . . .
H19A H 0.530150 0.903059 0.121247 0.236 Uiso 1 1 calc R U . . .
H19B H 0.531780 0.872255 0.055561 0.236 Uiso 1 1 calc R U . . .
C20 C 0.4758(5) 0.8724(6) 0.1031(8) 0.198(5) Uani 1 1 d D U . . .
H20A H 0.465005 0.901415 0.116065 0.237 Uiso 1 1 calc R U . . .
H20B H 0.466735 0.867226 0.054869 0.237 Uiso 1 1 calc R U . . .
C21 C 0.4258(5) 0.8662(6) 0.1957(7) 0.182(6) Uani 1 1 d . . . . .
H21A H 0.410425 0.845582 0.225069 0.272 Uiso 1 1 calc R U . . .
H21B H 0.444017 0.884905 0.224362 0.272 Uiso 1 1 calc R U . . .
H21C H 0.404879 0.883946 0.170447 0.272 Uiso 1 1 calc R U . . .
C22 C 0.4260(6) 0.8137(6) 0.1017(7) 0.206(7) Uani 1 1 d . . . . .
H22A H 0.411062 0.792711 0.131116 0.309 Uiso 1 1 calc R U . . .
H22B H 0.404673 0.831406 0.077327 0.309 Uiso 1 1 calc R U . . .
H22C H 0.443931 0.798243 0.068026 0.309 Uiso 1 1 calc R U . . .
N1 N 0.4544(3) 0.7691(3) 0.2417(4) 0.127(3) Uani 1 1 d . U . . .
N2 N 0.5460(3) 0.7692(3) 0.2423(5) 0.128(3) Uani 1 1 d . U . . .
N3 N 0.5457(4) 0.8418(4) 0.1441(6) 0.154(4) Uani 1 1 d D U . . .
N4 N 0.4539(4) 0.8419(4) 0.1449(6) 0.158(4) Uani 1 1 d D U . . .
P1 P 0.34170(17) 0.8985(2) 0.000000 0.1558(19) Uani 1 2 d S T P . .
F1 F 0.2907(3) 0.8913(4) 0.000000 0.178(4) Uani 1 2 d S T P . .
F2 F 0.3486(4) 0.8488(5) 0.000000 0.216(6) Uani 1 2 d S T P . .
F3 F 0.3421(3) 0.8982(4) 0.0779(5) 0.255(6) Uani 1 1 d . . . . .
F4 F 0.3920(4) 0.9036(4) 0.000000 0.194(4) Uani 1 2 d S T P . .
F5 F 0.3363(5) 0.9472(5) 0.000000 0.323(13) Uani 1 2 d S T P . .
P2 P 0.3980(2) 0.84121(18) 0.500000 0.1591(19) Uani 1 2 d S TU P . .
F6 F 0.3910(4) 0.7904(3) 0.500000 0.165(4) Uani 1 2 d S TU P . .
F7 F 0.3987(4) 0.8413(3) 0.5790(5) 0.236(5) Uani 1 1 d . U . . .
F8 F 0.4048(4) 0.8934(3) 0.500000 0.189(4) Uani 1 2 d S TU P . .
F9 F 0.4479(5) 0.8351(5) 0.500000 0.281(8) Uani 1 2 d S TU P . .
F10 F 0.3468(5) 0.8487(4) 0.500000 0.214(5) Uani 1 2 d S TU P . .
P3 P 0.4992(2) 0.7097(3) 0.000000 0.194(2) Uani 1 2 d DS TU P . .
F11 F 0.4999(5) 0.6577(4) 0.000000 0.309(8) Uani 1 2 d DS TU P . .
F12 F 0.4963(5) 0.7103(5) 0.0773(5) 0.381(7) Uani 1 1 d D U . . .
F13 F 0.5498(4) 0.7125(6) 0.000000 0.333(8) Uani 1 2 d DS TU P . .
F14 F 0.4477(4) 0.7103(5) 0.000000 0.311(8) Uani 1 2 d DS TU P . .
F15 F 0.4977(5) 0.7623(4) 0.000000 0.353(9) Uani 1 2 d DS TU P . .
P4 P 0.500000 1.000000 0.2141(9) 0.366(7) Uani 1 2 d DS TU P . .
F17 F 0.5083(15) 1.0233(11) 0.1404(13) 0.391(12) Uani 0.5 1 d D U P . .
F16 F 0.4655(6) 1.0362(6) 0.2381(11) 0.366(7) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
N1 Pd1 N2 88.8(4) . . ?
N1 Pd1 N3 176.1(4) . . ?
N2 Pd1 N3 92.0(4) . . ?
N1 Pd1 N4 91.9(4) . . ?
N2 Pd1 N4 176.9(5) . . ?
N3 Pd1 N4 87.1(4) . . ?
N1 C1 C2 119.0(11) . . ?
N1 C1 H1 120.5 . . ?
C2 C1 H1 120.5 . . ?
C3 C2 C1 122.9(11) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 116.9(11) . . ?
C2 C3 C6 124.2(12) . . ?
C4 C3 C6 118.9(10) . . ?
C3 C4 C5 120.6(11) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.5(12) . . ?
N1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C3 118.7(7) . . ?
C11 C6 C3 121.2(8) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C14 119.9(8) . 2_655 ?
C9 C8 C14 119.9(8) . 2_655 ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C10 120.0 . 12_556 ?
C9 C10 C10 119.9 . 12_556 ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
N2 C12 C13 118.4(12) . . ?
N2 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 121.3(12) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 118.5(11) . . ?
C13 C14 C8 118.8(16) . 3_565 ?
C15 C14 C8 122.5(17) . 3_565 ?
C16 C15 C14 120.8(12) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N2 C16 C15 120.4(11) . . ?
N2 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 119.0(13) . . ?
C20 C19 H19A 107.6 . . ?
N3 C19 H19A 107.6 . . ?
C20 C19 H19B 107.6 . . ?
N3 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
N4 C20 C19 119.8(14) . . ?
N4 C20 H20A 107.4 . . ?
C19 C20 H20A 107.4 . . ?
N4 C20 H20B 107.4 . . ?
C19 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 C5 120.8(10) . . ?
C1 N1 Pd1 120.1(8) . . ?
C5 N1 Pd1 118.3(8) . . ?
C16 N2 C12 120.5(10) . . ?
C16 N2 Pd1 120.6(8) . . ?
C12 N2 Pd1 118.1(9) . . ?
C17 N3 C19 112.7(12) . . ?
C17 N3 C18 109.0(13) . . ?
C19 N3 C18 103.3(13) . . ?
C17 N3 Pd1 113.7(10) . . ?
C19 N3 Pd1 106.2(9) . . ?
C18 N3 Pd1 111.5(8) . . ?
C20 N4 C22 110.2(13) . . ?
C20 N4 C21 108.4(13) . . ?
C22 N4 C21 109.1(12) . . ?
C20 N4 Pd1 107.7(9) . . ?
C22 N4 Pd1 111.1(9) . . ?
C21 N4 Pd1 110.4(8) . . ?
F3 P1 F3 178.7(9) 12 . ?
F3 P1 F5 90.4(6) 12 . ?
F3 P1 F5 90.4(6) . . ?
F3 P1 F2 89.6(6) 12 . ?
F3 P1 F2 89.6(6) . . ?
F5 P1 F2 178.4(8) . . ?
F3 P1 F4 89.5(4) 12 . ?
F3 P1 F4 89.5(4) . . ?
F5 P1 F4 90.6(8) . . ?
F2 P1 F4 87.8(7) . . ?
F3 P1 F1 90.4(4) 12 . ?
F3 P1 F1 90.4(4) . . ?
F5 P1 F1 91.8(8) . . ?
F2 P1 F1 89.8(7) . . ?
F4 P1 F1 177.6(9) . . ?
F7 P2 F7 178.4(11) 12_556 . ?
F7 P2 F9 89.2(5) 12_556 . ?
F7 P2 F9 89.2(5) . . ?
F7 P2 F6 90.2(4) 12_556 . ?
F7 P2 F6 90.2(4) . . ?
F9 P2 F6 90.8(8) . . ?
F7 P2 F10 90.8(5) 12_556 . ?
F7 P2 F10 90.8(5) . . ?
F9 P2 F10 178.7(9) . . ?
F6 P2 F10 90.5(7) . . ?
F7 P2 F8 89.8(4) 12_556 . ?
F7 P2 F8 89.8(4) . . ?
F9 P2 F8 89.6(8) . . ?
F6 P2 F8 179.6(8) . . ?
F10 P2 F8 89.1(7) . . ?
F12 P3 F12 173.1(12) 12 . ?
F12 P3 F13 93.3(6) 12 . ?
F12 P3 F13 93.3(6) . . ?
F12 P3 F14 86.6(6) 12 . ?
F12 P3 F14 86.6(6) . . ?
F13 P3 F14 176.1(9) . . ?
F12 P3 F11 90.7(6) 12 . ?
F12 P3 F11 90.7(6) . . ?
F13 P3 F11 92.4(8) . . ?
F14 P3 F11 91.5(8) . . ?
F12 P3 F15 89.2(6) 12 . ?
F12 P3 F15 89.2(6) . . ?
F13 P3 F15 88.4(8) . . ?
F14 P3 F15 87.7(8) . . ?
F11 P3 F15 179.2(9) . . ?
P4 P4 F16 73.2(11) 14_465 4_675 ?
P4 P4 F16 73.2(11) 14_465 . ?
F16 P4 F16 146(2) 4_675 . ?
P4 P4 F17 151.8(12) 14_465 4_675 ?
F16 P4 F17 92.9(17) 4_675 4_675 ?
F16 P4 F17 117(2) . 4_675 ?
P4 P4 F17 151.8(12) 14_465 . ?
F16 P4 F17 117(2) 4_675 . ?
F16 P4 F17 92.9(17) . . ?
F17 P4 F17 56(2) 4_675 . ?
P4 P4 F16 59.1(7) 14_465 14_465 ?
F16 P4 F16 81.5(6) 4_675 14_465 ?
F16 P4 F16 81.5(6) . 14_465 ?
F17 P4 F16 144.6(17) 4_675 14_465 ?
F17 P4 F16 95.2(14) . 14_465 ?
P4 P4 F16 59.1(7) 14_465 15_655 ?
F16 P4 F16 81.5(6) 4_675 15_655 ?
F16 P4 F16 81.5(6) . 15_655 ?
F17 P4 F16 95.2(14) 4_675 15_655 ?
F17 P4 F16 144.6(17) . 15_655 ?
F16 P4 F16 118.1(15) 14_465 15_655 ?
F17 F17 P4 61.8(12) 4_675 . ?
P4 F16 P4 47.7(13) . 14_465 ?
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 N1 2.019(9) . ?
Pd1 N2 2.032(9) . ?
Pd1 N3 2.062(10) . ?
Pd1 N4 2.063(11) . ?
C1 N1 1.335(14) . ?
C1 C2 1.405(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.361(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(16) . ?
C3 C6 1.489(13) . ?
C4 C5 1.424(15) . ?
C4 H4 0.9500 . ?
C5 N1 1.359(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C14 1.527(13) 2_655 ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 C10 1.519(12) 12_556 ?
C11 H11 0.9500 . ?
C12 N2 1.357(13) . ?
C12 C13 1.382(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.358(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(14) . ?
C15 C16 1.352(15) . ?
C15 H15 0.9500 . ?
C16 N2 1.351(14) . ?
C16 H16 0.9500 . ?
C17 N3 1.432(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.484(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.423(9) . ?
C19 N3 1.470(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N4 1.416(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N4 1.513(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N4 1.487(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
P1 F3 1.512(9) 12 ?
P1 F3 1.512(9) . ?
P1 F5 1.515(16) . ?
P1 F2 1.555(13) . ?
P1 F4 1.564(12) . ?
P1 F1 1.593(11) . ?
P2 F7 1.532(9) 12_556 ?
P2 F7 1.532(9) . ?
P2 F9 1.556(16) . ?
P2 F6 1.587(11) . ?
P2 F10 1.599(14) . ?
P2 F8 1.628(12) . ?
P3 F12 1.501(9) 12 ?
P3 F12 1.501(9) . ?
P3 F13 1.568(12) . ?
P3 F14 1.592(12) . ?
P3 F11 1.608(12) . ?
P3 F15 1.630(12) . ?
P4 P4 1.39(3) 14_465 ?
P4 F16 1.617(12) 4_675 ?
P4 F16 1.617(12) . ?
P4 F17 1.621(17) 4_675 ?
P4 F17 1.621(17) . ?
P4 F16 1.805(16) 14_465 ?
P4 F16 1.805(16) 15_655 ?
F17 F17 1.53(6) 4_675 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 F12 0.95 2.24 3.179(17) 168.2 . yes
C4 H4 F6 0.95 2.42 3.348(12) 165.6 . yes
C4 H4 F7 0.95 2.57 3.167(16) 120.7 12_556 yes
C13 H13 F1 0.95 2.43 3.361(12) 166.5 6_655 yes
C13 H13 F3 0.95 2.60 3.200(15) 121.2 15_655 yes
C16 H16 F12 0.95 2.43 3.335(17) 160.1 . yes
C17 H17A N2 0.98 2.66 3.199(17) 115.2 . yes
C17 H17B F15 0.98 2.55 3.51(2) 165.1 . yes
C17 H17C F10 0.98 2.35 3.250(17) 151.7 6_654 yes
C18 H18A F16 0.98 2.49 3.29(3) 138.8 4_675 yes
C19 H19A F17 0.99 2.60 3.38(4) 136.0 4_675 yes
C20 H20A F17 0.99 2.52 3.34(4) 141.0 4_675 yes
C22 H22A N1 0.98 2.63 3.170(16) 114.7 . yes
C22 H22B F2 0.98 2.35 3.286(17) 158.5 . yes
C22 H22C F15 0.98 2.40 3.37(2) 170.0 . yes
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 -6.5(19) . . . . ?
C1 C2 C3 C4 4.1(19) . . . . ?
C1 C2 C3 C6 -176.9(11) . . . . ?
C2 C3 C4 C5 -1.6(19) . . . . ?
C6 C3 C4 C5 179.3(10) . . . . ?
C3 C4 C5 N1 1.5(19) . . . . ?
C2 C3 C6 C7 -29.5(15) . . . . ?
C4 C3 C6 C7 149.5(10) . . . . ?
C2 C3 C6 C11 149.3(10) . . . . ?
C4 C3 C6 C11 -31.7(14) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C3 C6 C7 C8 178.8(8) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C14 -174.4(8) . . . 2_655 ?
C7 C8 C9 C10 0.0 . . . . ?
C14 C8 C9 C10 174.4(8) 2_655 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C10 178.5 . . . 12_556 ?
C9 C10 C11 C6 0.0 . . . . ?
C10 C10 C11 C6 -178.5 12_556 . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C3 C6 C11 C10 -178.8(9) . . . . ?
N2 C12 C13 C14 -1.2(19) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C12 C13 C14 C8 176(2) . . . 3_565 ?
C13 C14 C15 C16 -2(2) . . . . ?
C8 C14 C15 C16 -176(2) 3_565 . . . ?
C14 C15 C16 N2 2(2) . . . . ?
N3 C19 C20 N4 5(3) . . . . ?
C2 C1 N1 C5 6.2(18) . . . . ?
C2 C1 N1 Pd1 175.5(8) . . . . ?
C4 C5 N1 C1 -3.9(18) . . . . ?
C4 C5 N1 Pd1 -173.4(9) . . . . ?
C15 C16 N2 C12 -1.7(19) . . . . ?
C15 C16 N2 Pd1 -171.8(9) . . . . ?
C13 C12 N2 C16 1.2(18) . . . . ?
C13 C12 N2 Pd1 171.5(9) . . . . ?
C20 C19 N3 C17 119.4(18) . . . . ?
C20 C19 N3 C18 -123.1(17) . . . . ?
C20 C19 N3 Pd1 -6(2) . . . . ?
C19 C20 N4 C22 -122.4(18) . . . . ?
C19 C20 N4 C21 118.3(18) . . . . ?
C19 C20 N4 Pd1 -1(2) . . . . ?
P4 P4 F17 F17 180.000(16) 14_465 . . 4_675 ?
F16 P4 F17 F17 74(4) 4_675 . . 4_675 ?
F16 P4 F17 F17 -121(3) . . . 4_675 ?
F16 P4 F17 F17 157(3) 14_465 . . 4_675 ?
F16 P4 F17 F17 -42(5) 15_655 . . 4_675 ?
F16 P4 F16 P4 0.000(3) 4_675 . . 14_465 ?
F17 P4 F16 P4 151.7(15) 4_675 . . 14_465 ?
F17 P4 F16 P4 -155.0(14) . . . 14_465 ?
F16 P4 F16 P4 -60.2(7) 14_465 . . 14_465 ?
F16 P4 F16 P4 60.2(7) 15_655 . . 14_465 ?
