#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:22:27 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559993.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_1559993
loop_
_publ_author_name
'Maisuls, Iván'
'Wang, Cui'
'Gutierrez Suburu, Matias E.'
'Wilde, Sebastian'
'Daniliuc, Constantin-Gabriel'
'Brünink, Dana'
'Doltsinis, Nikos L.'
'Ostendorp, Stefan'
'Wilde, Gerhard'
'Kösters, Jutta'
'Resch-Genger, Ute'
'Strassert, Cristian A.'
_publ_section_title
;
 Ligand-controlled and nanoconfinement-boosted luminescence employing
 Pt(ii) and Pd(ii) complexes: from color-tunable aggregation-enhanced dual
 emitters towards self-referenced oxygen reporters
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3270
_journal_page_last               3281
_journal_paper_doi               10.1039/D0SC06126C
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C29 H17 F4 N3 O Pd'
_chemical_formula_weight         605.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.655(2)
_cell_angle_beta                 96.279(2)
_cell_angle_gamma                113.088(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8675(9)
_cell_length_b                   12.4514(10)
_cell_length_c                   17.2457(14)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.29
_cell_volume                     2308.6(3)
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_collection       'APEX2 v2012.2-0'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28672
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         2.019
_diffrn_source                   MoK\a
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.8878
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0546
_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)+(0.0190P)²+5.9726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7766
_reflns_number_total             10852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06126c2.cif
_cod_data_source_block           Ve26sadp-1_a
_cod_depositor_comments
'Adding full bibliography for 1559992--1559996.cif.'
_cod_database_code               1559993
_shelx_shelxl_version_number     2014/7
_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   0.723
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.18284(3) 0.16913(3) 0.78306(2) 0.03689(9) Uani 1 1 d . . . . .
N1 N 0.1767(4) 0.2407(3) 0.9699(2) 0.0474(9) Uani 1 1 d . . . . .
C2 C 0.1483(4) 0.2520(4) 1.0502(2) 0.0475(11) Uani 1 1 d . . . . .
C3 C 0.2342(5) 0.3381(4) 1.1075(3) 0.0564(13) Uani 1 1 d . . . . .
H3 H 0.3088 0.3921 1.0947 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2094(5) 0.3438(4) 1.1833(3) 0.0568(13) Uani 1 1 d . . . . .
H4 H 0.2659 0.4034 1.2224 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1007(5) 0.2617(4) 1.2022(3) 0.0490(11) Uani 1 1 d . . . . .
C6 C 0.0153(4) 0.1764(4) 1.1445(3) 0.0485(11) Uani 1 1 d . . . . .
H6 H -0.0588 0.1214 1.1572 0.058 Uiso 1 1 calc R U . . .
C7 C 0.0399(4) 0.1728(4) 1.0680(3) 0.0507(12) Uani 1 1 d . . . . .
H7 H -0.0182 0.1157 1.0282 0.061 Uiso 1 1 calc R U . . .
O8 O 0.0868(3) 0.2716(3) 1.27958(18) 0.0631(10) Uani 1 1 d . . . . .
C25 C -0.0068(5) 0.1747(4) 1.3053(3) 0.0540(12) Uani 1 1 d . . . . .
H25A H -0.0878 0.1673 1.2814 0.081 Uiso 1 1 calc R U . . .
H25B H 0.0001 0.1879 1.3621 0.081 Uiso 1 1 calc R U . . .
H25C H 0.0036 0.1029 1.2898 0.081 Uiso 1 1 calc R U . . .
C20 C 0.1369(4) 0.3061(4) 0.9193(3) 0.0458(11) Uani 1 1 d . . . . .
C21 C 0.1135(6) 0.3998(5) 0.9516(3) 0.0677(15) Uani 1 1 d . . . . .
H21 H 0.1298 0.4225 1.0064 0.081 Uiso 1 1 calc R U . . .
C22 C 0.0665(6) 0.4586(5) 0.9028(3) 0.0750(17) Uani 1 1 d . . . . .
H22 H 0.0503 0.5219 0.9243 0.090 Uiso 1 1 calc R U . . .
C23 C 0.0428(5) 0.4262(5) 0.8225(3) 0.0635(14) Uani 1 1 d . . . . .
H23 H 0.0084 0.4653 0.7892 0.076 Uiso 1 1 calc R U . . .
C24 C 0.0704(4) 0.3358(4) 0.7919(3) 0.0463(11) Uani 1 1 d . . . . .
N25 N 0.1180(3) 0.2774(3) 0.8405(2) 0.0422(9) Uani 1 1 d . . . . .
C30 C 0.2382(4) 0.1663(4) 0.9579(3) 0.0441(11) Uani 1 1 d . . . . .
C31 C 0.2776(5) 0.1214(5) 1.0231(3) 0.0546(13) Uani 1 1 d . . . . .
H31 H 0.2625 0.1410 1.0736 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3373(5) 0.0498(5) 1.0124(3) 0.0614(14) Uani 1 1 d . . . . .
H32 H 0.3638 0.0200 1.0559 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3601(5) 0.0195(5) 0.9386(3) 0.0566(13) Uani 1 1 d . . . . .
H33 H 0.4006 -0.0311 0.9312 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3216(4) 0.0659(4) 0.8762(3) 0.0429(10) Uani 1 1 d . . . . .
N35 N 0.2594(3) 0.1362(3) 0.88614(19) 0.0387(8) Uani 1 1 d . . . . .
C40 C 0.0479(4) 0.2867(4) 0.7081(3) 0.0435(10) Uani 1 1 d . . . . .
C41 C -0.0165(5) 0.3177(5) 0.6483(3) 0.0569(13) Uani 1 1 d . . . . .
C42 C -0.0471(5) 0.2620(5) 0.5716(3) 0.0602(14) Uani 1 1 d . . . . .
H42 H -0.0913 0.2842 0.5320 0.072 Uiso 1 1 calc R U . . .
C43 C -0.0099(5) 0.1737(5) 0.5569(3) 0.0546(13) Uani 1 1 d . . . . .
C44 C 0.0561(4) 0.1396(4) 0.6119(2) 0.0458(11) Uani 1 1 d . . . . .
H44 H 0.0785 0.0770 0.5981 0.055 Uiso 1 1 calc R U . . .
C45 C 0.0901(4) 0.1977(4) 0.6887(3) 0.0421(10) Uani 1 1 d . . . . .
F46 F -0.0538(3) 0.4058(3) 0.6626(2) 0.0804(10) Uani 1 1 d . . . . .
F47 F -0.0429(3) 0.1137(3) 0.48241(16) 0.0733(9) Uani 1 1 d . . . . .
C50 C 0.3361(4) 0.0417(4) 0.7937(3) 0.0458(11) Uani 1 1 d . . . . .
C51 C 0.4114(5) -0.0121(5) 0.7701(3) 0.0633(14) Uani 1 1 d . . . . .
C52 C 0.4216(6) -0.0377(6) 0.6932(3) 0.0708(16) Uani 1 1 d . . . . .
H52 H 0.4716 -0.0765 0.6788 0.085 Uiso 1 1 calc R U . . .
C53 C 0.3546(5) -0.0037(5) 0.6385(3) 0.0591(13) Uani 1 1 d . . . . .
C54 C 0.2843(4) 0.0551(4) 0.6569(3) 0.0461(11) Uani 1 1 d . . . . .
H54 H 0.2444 0.0804 0.6168 0.055 Uiso 1 1 calc R U . . .
C55 C 0.2707(4) 0.0784(4) 0.7348(2) 0.0424(10) Uani 1 1 d . . . . .
F56 F 0.4802(3) -0.0439(4) 0.82395(19) 0.0911(12) Uani 1 1 d . . . . .
F57 F 0.3609(3) -0.0297(3) 0.56094(18) 0.0850(11) Uani 1 1 d . . . . .
Pd1A Pd 0.40601(3) 0.41555(3) 0.69293(2) 0.03683(9) Uani 1 1 d . . . . .
N1A N 0.3811(3) 0.3006(3) 0.5095(2) 0.0434(9) Uani 1 1 d . . . . .
C2A C 0.3543(4) 0.2322(4) 0.4314(2) 0.0417(10) Uani 1 1 d . . . . .
C3A C 0.4164(4) 0.2833(4) 0.3712(3) 0.0502(12) Uani 1 1 d . . . . .
H3A H 0.4792 0.3600 0.3811 0.060 Uiso 1 1 calc R U . . .
C4A C 0.3849(4) 0.2208(4) 0.2971(3) 0.0476(11) Uani 1 1 d . . . . .
H4A H 0.4272 0.2544 0.2562 0.057 Uiso 1 1 calc R U . . .
C5A C 0.2912(4) 0.1084(4) 0.2823(2) 0.0407(10) Uani 1 1 d . . . . .
C6A C 0.2323(4) 0.0567(4) 0.3424(2) 0.0417(10) Uani 1 1 d . . . . .
H6A H 0.1713 -0.0209 0.3332 0.050 Uiso 1 1 calc R U . . .
C7A C 0.2646(4) 0.1213(4) 0.4172(3) 0.0434(10) Uani 1 1 d . . . . .
H7A H 0.2235 0.0875 0.4584 0.052 Uiso 1 1 calc R U . . .
O8A O 0.2651(3) 0.0557(3) 0.20608(17) 0.0517(8) Uani 1 1 d . . . . .
C9A C 0.1636(5) -0.0559(5) 0.1865(3) 0.0596(14) Uani 1 1 d . . . . .
H9A1 H 0.1795 -0.1122 0.2168 0.089 Uiso 1 1 calc R U . . .
H9A2 H 0.1535 -0.0825 0.1308 0.089 Uiso 1 1 calc R U . . .
H9A3 H 0.0886 -0.0491 0.1988 0.089 Uiso 1 1 calc R U . . .
C20A C 0.3170(4) 0.3734(4) 0.5174(3) 0.0421(10) Uani 1 1 d . . . . .
C21A C 0.2455(5) 0.3841(4) 0.4502(3) 0.0546(13) Uani 1 1 d . . . . .
H21A H 0.2419 0.3438 0.4009 0.066 Uiso 1 1 calc R U . . .
C22A C 0.1818(5) 0.4533(5) 0.4571(3) 0.0596(14) Uani 1 1 d . . . . .
H22A H 0.1346 0.4609 0.4121 0.072 Uiso 1 1 calc R U . . .
C23A C 0.1850(5) 0.5120(5) 0.5283(3) 0.0565(13) Uani 1 1 d . . . . .
H23A H 0.1400 0.5592 0.5328 0.068 Uiso 1 1 calc R U . . .
C24A C 0.2558(4) 0.5005(4) 0.5937(3) 0.0436(10) Uani 1 1 d . . . . .
N25A N 0.3209(3) 0.4320(3) 0.5874(2) 0.0399(8) Uani 1 1 d . . . . .
C30A C 0.4739(4) 0.2869(4) 0.5624(3) 0.0464(11) Uani 1 1 d . . . . .
C31A C 0.5465(5) 0.2344(5) 0.5323(3) 0.0622(14) Uani 1 1 d . . . . .
H31A H 0.5362 0.2112 0.4778 0.075 Uiso 1 1 calc R U . . .
C32A C 0.6329(5) 0.2166(6) 0.5824(3) 0.0742(17) Uani 1 1 d . . . . .
H32A H 0.6829 0.1817 0.5622 0.089 Uiso 1 1 calc R U . . .
C33A C 0.6477(5) 0.2495(5) 0.6625(3) 0.0692(16) Uani 1 1 d . . . . .
H33A H 0.7073 0.2377 0.6971 0.083 Uiso 1 1 calc R U . . .
C34A C 0.5733(4) 0.3000(4) 0.6904(3) 0.0495(12) Uani 1 1 d . . . . .
N35A N 0.4876(3) 0.3187(3) 0.6402(2) 0.0414(8) Uani 1 1 d . . . . .
C40A C 0.2704(4) 0.5582(4) 0.6743(3) 0.0470(11) Uani 1 1 d . . . . .
C41A C 0.2218(5) 0.6397(5) 0.6944(3) 0.0627(14) Uani 1 1 d . . . . .
C42A C 0.2409(6) 0.6968(5) 0.7696(3) 0.0714(17) Uani 1 1 d . . . . .
H42A H 0.2049 0.7499 0.7820 0.086 Uiso 1 1 calc R U . . .
C43A C 0.3148(6) 0.6722(5) 0.8248(3) 0.0609(14) Uani 1 1 d . . . . .
C44A C 0.3660(5) 0.5938(4) 0.8099(3) 0.0499(12) Uani 1 1 d . . . . .
H44A H 0.4171 0.5810 0.8505 0.060 Uiso 1 1 calc R U . . .
C45A C 0.3431(4) 0.5324(4) 0.7350(2) 0.0394(10) Uani 1 1 d . . . . .
F46A F 0.1509(4) 0.6675(3) 0.63897(19) 0.0948(13) Uani 1 1 d . . . . .
F47A F 0.3370(4) 0.7299(3) 0.89964(18) 0.0864(11) Uani 1 1 d . . . . .
C50A C 0.5695(4) 0.3323(4) 0.7744(3) 0.0453(11) Uani 1 1 d . . . . .
C51A C 0.6314(5) 0.3038(5) 0.8370(3) 0.0600(14) Uani 1 1 d . . . . .
C52A C 0.6146(5) 0.3211(5) 0.9142(3) 0.0607(14) Uani 1 1 d . . . . .
H52A H 0.6586 0.3019 0.9556 0.073 Uiso 1 1 calc R U . . .
C53A C 0.5309(5) 0.3672(4) 0.9270(3) 0.0497(12) Uani 1 1 d . . . . .
C54A C 0.4673(4) 0.3991(4) 0.8682(2) 0.0412(10) Uani 1 1 d . . . . .
H54A H 0.4102 0.4306 0.8803 0.049 Uiso 1 1 calc R U . . .
C55A C 0.4874(4) 0.3849(4) 0.7907(3) 0.0412(10) Uani 1 1 d . . . . .
F56A F 0.7135(4) 0.2553(4) 0.82454(19) 0.0971(13) Uani 1 1 d . . . . .
F57A F 0.5073(3) 0.3802(3) 1.00185(16) 0.0652(8) 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'
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 102.52(18) . . ?
C45 Pd1 N25 82.49(17) . . ?
C55 Pd1 N25 171.73(16) . . ?
C45 Pd1 N35 173.15(16) . . ?
C55 Pd1 N35 82.75(16) . . ?
N25 Pd1 N35 92.81(14) . . ?
C30 N1 C20 132.0(4) . . ?
C30 N1 C2 113.9(4) . . ?
C20 N1 C2 114.1(4) . . ?
C7 C2 C3 120.9(4) . . ?
C7 C2 N1 119.1(4) . . ?
C3 C2 N1 119.9(4) . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O8 C5 C6 124.0(4) . . ?
O8 C5 C4 115.6(4) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 120.1(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C5 O8 C25 117.5(4) . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N25 C20 C21 119.9(4) . . ?
N25 C20 N1 121.1(4) . . ?
C21 C20 N1 119.0(4) . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.8(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N25 C24 C23 120.4(4) . . ?
N25 C24 C40 113.0(4) . . ?
C23 C24 C40 126.5(4) . . ?
C20 N25 C24 120.7(4) . . ?
C20 N25 Pd1 124.6(3) . . ?
C24 N25 Pd1 113.8(3) . . ?
N35 C30 N1 121.7(4) . . ?
N35 C30 C31 119.4(4) . . ?
N1 C30 C31 118.9(4) . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 121.1(5) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 118.0(5) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
N35 C34 C33 121.2(4) . . ?
N35 C34 C50 113.3(4) . . ?
C33 C34 C50 125.4(4) . . ?
C30 N35 C34 120.7(4) . . ?
C30 N35 Pd1 124.4(3) . . ?
C34 N35 Pd1 114.3(3) . . ?
C41 C40 C45 118.2(4) . . ?
C41 C40 C24 124.4(4) . . ?
C45 C40 C24 117.3(4) . . ?
F46 C41 C42 115.8(4) . . ?
F46 C41 C40 120.9(5) . . ?
C42 C41 C40 123.3(5) . . ?
C43 C42 C41 116.1(5) . . ?
C43 C42 H42 122.0 . . ?
C41 C42 H42 122.0 . . ?
C42 C43 C44 124.2(5) . . ?
C42 C43 F47 117.5(4) . . ?
C44 C43 F47 118.3(5) . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 118.1(4) . . ?
C44 C45 Pd1 130.3(4) . . ?
C40 C45 Pd1 111.4(3) . . ?
C51 C50 C55 118.0(4) . . ?
C51 C50 C34 124.2(4) . . ?
C55 C50 C34 117.8(4) . . ?
F56 C51 C52 115.5(5) . . ?
F56 C51 C50 120.5(5) . . ?
C52 C51 C50 123.9(5) . . ?
C51 C52 C53 116.0(5) . . ?
C51 C52 H52 122.0 . . ?
C53 C52 H52 122.0 . . ?
C54 C53 F57 118.7(5) . . ?
C54 C53 C52 123.7(5) . . ?
F57 C53 C52 117.6(5) . . ?
C53 C54 C55 120.5(4) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C50 117.7(4) . . ?
C54 C55 Pd1 130.9(3) . . ?
C50 C55 Pd1 111.2(3) . . ?
C55A Pd1A C45A 102.03(18) . . ?
C55A Pd1A N35A 82.66(16) . . ?
C45A Pd1A N35A 170.29(16) . . ?
C55A Pd1A N25A 174.61(16) . . ?
C45A Pd1A N25A 82.95(16) . . ?
N35A Pd1A N25A 92.72(14) . . ?
C20A N1A C30A 131.3(4) . . ?
C20A N1A C2A 114.6(3) . . ?
C30A N1A C2A 114.0(4) . . ?
C7A C2A C3A 120.2(4) . . ?
C7A C2A N1A 119.8(4) . . ?
C3A C2A N1A 120.0(4) . . ?
C4A C3A C2A 119.4(4) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C3A C4A C5A 120.3(4) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
O8A C5A C6A 124.4(4) . . ?
O8A C5A C4A 115.4(4) . . ?
C6A C5A C4A 120.2(4) . . ?
C5A C6A C7A 118.8(4) . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A H6A 120.6 . . ?
C2A C7A C6A 121.0(4) . . ?
C2A C7A H7A 119.5 . . ?
C6A C7A H7A 119.5 . . ?
C5A O8A C9A 117.6(3) . . ?
O8A C9A H9A1 109.5 . . ?
O8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
O8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
N25A C20A N1A 121.9(4) . . ?
N25A C20A C21A 119.3(4) . . ?
N1A C20A C21A 118.8(4) . . ?
C22A C21A C20A 119.5(4) . . ?
C22A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
C21A C22A C23A 121.2(5) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A C24A 118.5(5) . . ?
C22A C23A H23A 120.7 . . ?
C24A C23A H23A 120.7 . . ?
N25A C24A C23A 120.9(4) . . ?
N25A C24A C40A 113.5(4) . . ?
C23A C24A C40A 125.6(4) . . ?
C20A N25A C24A 120.7(4) . . ?
C20A N25A Pd1A 124.9(3) . . ?
C24A N25A Pd1A 114.2(3) . . ?
N35A C30A C31A 120.2(4) . . ?
N35A C30A N1A 121.2(4) . . ?
C31A C30A N1A 118.6(4) . . ?
C32A C31A C30A 119.5(5) . . ?
C32A C31A H31A 120.3 . . ?
C30A C31A H31A 120.3 . . ?
C31A C32A C33A 120.5(5) . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A H32A 119.7 . . ?
C34A C33A C32A 118.5(5) . . ?
C34A C33A H33A 120.7 . . ?
C32A C33A H33A 120.7 . . ?
N35A C34A C33A 121.0(4) . . ?
N35A C34A C50A 113.1(4) . . ?
C33A C34A C50A 125.9(4) . . ?
C30A N35A C34A 120.3(4) . . ?
C30A N35A Pd1A 125.3(3) . . ?
C34A N35A Pd1A 113.9(3) . . ?
C41A C40A C45A 117.8(4) . . ?
C41A C40A C24A 124.3(4) . . ?
C45A C40A C24A 117.9(4) . . ?
F46A C41A C42A 116.0(4) . . ?
F46A C41A C40A 120.5(4) . . ?
C42A C41A C40A 123.5(5) . . ?
C43A C42A C41A 116.3(5) . . ?
C43A C42A H42A 121.9 . . ?
C41A C42A H42A 121.9 . . ?
C42A C43A C44A 123.8(5) . . ?
C42A C43A F47A 117.1(5) . . ?
C44A C43A F47A 119.0(5) . . ?
C43A C44A C45A 120.2(5) . . ?
C43A C44A H44A 119.9 . . ?
C45A C44A H44A 119.9 . . ?
C44A C45A C40A 118.3(4) . . ?
C44A C45A Pd1A 130.5(3) . . ?
C40A C45A Pd1A 111.1(3) . . ?
C51A C50A C55A 118.3(4) . . ?
C51A C50A C34A 124.4(4) . . ?
C55A C50A C34A 117.0(4) . . ?
F56A C51A C52A 115.9(4) . . ?
F56A C51A C50A 120.5(5) . . ?
C52A C51A C50A 123.6(5) . . ?
C53A C52A C51A 116.3(5) . . ?
C53A C52A H52A 121.9 . . ?
C51A C52A H52A 121.9 . . ?
C52A C53A F57A 117.9(4) . . ?
C52A C53A C54A 123.4(5) . . ?
F57A C53A C54A 118.6(5) . . ?
C53A C54A C55A 120.1(4) . . ?
C53A C54A H54A 119.9 . . ?
C55A C54A H54A 119.9 . . ?
C54A C55A C50A 118.1(4) . . ?
C54A C55A Pd1A 129.8(3) . . ?
C50A C55A Pd1A 111.8(3) . . ?
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 1.999(4) . ?
Pd1 C55 2.005(5) . ?
Pd1 N25 2.039(4) . ?
Pd1 N35 2.052(3) . ?
N1 C30 1.403(6) . ?
N1 C20 1.405(6) . ?
N1 C2 1.469(5) . ?
C2 C7 1.365(6) . ?
C2 C3 1.385(6) . ?
C3 C4 1.373(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9400 . ?
C5 O8 1.365(5) . ?
C5 C6 1.381(6) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
O8 C25 1.425(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C20 N25 1.346(5) . ?
C20 C21 1.389(7) . ?
C21 C22 1.369(8) . ?
C21 H21 0.9400 . ?
C22 C23 1.376(7) . ?
C22 H22 0.9400 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9400 . ?
C24 N25 1.367(5) . ?
C24 C40 1.476(6) . ?
C30 N35 1.343(5) . ?
C30 C31 1.410(6) . ?
C31 C32 1.352(7) . ?
C31 H31 0.9400 . ?
C32 C33 1.383(7) . ?
C32 H32 0.9400 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9400 . ?
C34 N35 1.360(5) . ?
C34 C50 1.473(6) . ?
C40 C41 1.386(6) . ?
C40 C45 1.415(6) . ?
C41 F46 1.350(6) . ?
C41 C42 1.383(7) . ?
C42 C43 1.352(7) . ?
C42 H42 0.9400 . ?
C43 C44 1.362(6) . ?
C43 F47 1.366(5) . ?
C44 C45 1.391(6) . ?
C44 H44 0.9400 . ?
C50 C51 1.385(7) . ?
C50 C55 1.421(6) . ?
C51 F56 1.355(5) . ?
C51 C52 1.368(7) . ?
C52 C53 1.365(7) . ?
C52 H52 0.9400 . ?
C53 C54 1.354(7) . ?
C53 F57 1.367(5) . ?
C54 C55 1.392(6) . ?
C54 H54 0.9400 . ?
Pd1A C55A 1.989(4) . ?
Pd1A C45A 2.000(4) . ?
Pd1A N35A 2.037(4) . ?
Pd1A N25A 2.048(3) . ?
N1A C20A 1.400(5) . ?
N1A C30A 1.423(5) . ?
N1A C2A 1.464(5) . ?
C2A C7A 1.355(6) . ?
C2A C3A 1.391(6) . ?
C3A C4A 1.373(6) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.386(6) . ?
C4A H4A 0.9400 . ?
C5A O8A 1.365(5) . ?
C5A C6A 1.376(6) . ?
C6A C7A 1.393(6) . ?
C6A H6A 0.9400 . ?
C7A H7A 0.9400 . ?
O8A C9A 1.421(6) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C9A H9A3 0.9700 . ?
C20A N25A 1.346(5) . ?
C20A C21A 1.408(6) . ?
C21A C22A 1.357(7) . ?
C21A H21A 0.9400 . ?
C22A C23A 1.367(7) . ?
C22A H22A 0.9400 . ?
C23A C24A 1.382(6) . ?
C23A H23A 0.9400 . ?
C24A N25A 1.362(5) . ?
C24A C40A 1.472(6) . ?
C30A N35A 1.342(5) . ?
C30A C31A 1.387(6) . ?
C31A C32A 1.365(7) . ?
C31A H31A 0.9400 . ?
C32A C33A 1.381(7) . ?
C32A H32A 0.9400 . ?
C33A C34A 1.373(7) . ?
C33A H33A 0.9400 . ?
C34A N35A 1.365(5) . ?
C34A C50A 1.482(6) . ?
C40A C41A 1.390(6) . ?
C40A C45A 1.421(6) . ?
C41A F46A 1.359(5) . ?
C41A C42A 1.377(7) . ?
C42A C43A 1.358(7) . ?
C42A H42A 0.9400 . ?
C43A C44A 1.359(7) . ?
C43A F47A 1.371(5) . ?
C44A C45A 1.387(6) . ?
C44A H44A 0.9400 . ?
C50A C51A 1.387(6) . ?
C50A C55A 1.411(6) . ?
C51A F56A 1.359(6) . ?
C51A C52A 1.380(7) . ?
C52A C53A 1.357(7) . ?
C52A H52A 0.9400 . ?
C53A F57A 1.361(5) . ?
C53A C54A 1.373(6) . ?
C54A C55A 1.392(6) . ?
C54A H54A 0.9400 . ?
