#------------------------------------------------------------------------------
#$Date: 2018-09-26 20:45:16 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/90/7039035.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_7039035
loop_
_publ_author_name
'Schmidt, Andrea'
'Hollering, Manuela'
'Drees, Markus'
'Casini, Angela'
'Kühn, Fritz E'
_publ_section_title
;
 Supramolecular exo-functionalized palladium cages: fluorescent properties
 and biological activity.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8556
_journal_page_last               8565
_journal_paper_doi               10.1039/c6dt00654j
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C120 H72 N16 O4 Pd2, 4(B F4), 4(C3 H7 N O)'
_chemical_formula_sum            'C132 H100 B4 F16 N20 O8 Pd2'
_chemical_formula_weight         2654.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-02-17 deposited with the CCDC.
2016-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.260(3)
_cell_angle_beta                 106.117(3)
_cell_angle_gamma                111.790(3)
_cell_formula_units_Z            1
_cell_length_a                   15.1234(10)
_cell_length_b                   16.0574(10)
_cell_length_c                   19.3244(12)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.5078
_cell_measurement_theta_min      2.2548
_cell_volume                     4066.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            94388
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.187
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         15332
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0573
_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)+(0.0770P)²+7.5907P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                13014
_reflns_number_total             15332
_reflns_threshold_expression     I>2σ(i)
_cod_data_source_file            c6dt00654j2.cif
_cod_data_source_block           compound_1b
_cod_depositor_comments          'Adding full bibliography for 7039035.cif.'
_cod_database_code               7039035
_shelxl_version_number           2014/6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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 0.19556(2) 1.08597(2) 0.28610(2) 0.02416(9) Uani 1 1 d . . . . .
F1 F 0.84337(17) 0.58820(18) 0.37421(13) 0.0477(6) Uani 1 1 d . . . . .
B1 B 0.7449(3) 0.5629(3) 0.3235(3) 0.0378(10) Uani 1 1 d . . . . .
O1 O 1.1094(3) 1.4525(3) 0.4153(3) 0.0743(13) Uani 1 1 d . . . . .
N1 N 0.3024(2) 1.2006(2) 0.27703(15) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.2797(3) 1.2637(3) 0.2440(2) 0.0367(9) Uani 1 1 d . . . . .
H1 H 0.2109 1.2545 0.2246 0.044 Uiso 1 1 calc R U . . .
O2 O 0.4427(2) 0.4799(2) 0.14664(15) 0.0467(7) Uani 1 1 d . . . . .
N2 N 0.1972(2) 1.0163(2) 0.19257(16) 0.0288(6) Uani 1 1 d . . . . .
B2 B 0.9364(6) 0.1170(5) 0.1544(3) 0.0406(16) Uani 0.707(10) 1 d D U P A 1
F5 F 0.9159(3) 0.1648(3) 0.1030(2) 0.0537(14) Uani 0.707(10) 1 d D U P A 1
F6 F 0.9041(5) 0.1322(6) 0.2115(3) 0.104(2) Uani 0.707(10) 1 d D U P A 1
F7 F 0.8959(7) 0.0260(4) 0.1205(3) 0.118(3) Uani 0.707(10) 1 d D U P A 1
F8 F 1.0377(3) 0.1426(5) 0.1883(3) 0.0753(17) Uani 0.707(10) 1 d D U P A 1
B2A B 0.9412(17) 0.1154(16) 0.1528(14) 0.120(4) Uani 0.293(10) 1 d D U P A 2
F5A F 0.8798(15) 0.1446(17) 0.1066(13) 0.120(4) Uani 0.293(10) 1 d D U P A 2
F6A F 0.8807(12) 0.0623(16) 0.1859(12) 0.123(4) Uani 0.293(10) 1 d D U P A 2
F7A F 0.9642(14) 0.0543(14) 0.1150(10) 0.119(4) Uani 0.293(10) 1 d D U P A 2
F8A F 1.0320(13) 0.1863(14) 0.1936(11) 0.120(4) Uani 0.293(10) 1 d D U P A 2
F2 F 0.72480(19) 0.49059(17) 0.26683(13) 0.0469(6) Uani 1 1 d . . . . .
C2 C 0.3547(3) 1.3411(3) 0.2379(3) 0.0444(10) Uani 1 1 d . . . . .
H2 H 0.3377 1.3850 0.2148 0.053 Uiso 1 1 calc R U . . .
F3 F 0.6754(2) 0.5364(2) 0.35875(18) 0.0656(8) Uani 1 1 d . . . . .
O3 O 0.3692(2) 1.0267(2) 0.37812(15) 0.0411(7) Uani 1 1 d . . . . .
N3 N 0.0913(2) 0.9710(2) 0.29863(15) 0.0281(6) Uani 1 1 d . . . . .
C3 C 0.4540(3) 1.3542(3) 0.2655(2) 0.0418(10) Uani 1 1 d . . . . .
H3 H 0.5063 1.4072 0.2615 0.050 Uiso 1 1 calc R U . . .
O4 O 0.5155(3) 0.6875(2) 0.5222(2) 0.0617(9) Uani 1 1 d . . . . .
F4 F 0.74349(19) 0.63884(19) 0.29693(18) 0.0639(8) Uani 1 1 d . . . . .
N4 N 0.1976(2) 1.15776(19) 0.37944(15) 0.0237(6) Uani 1 1 d . . . . .
C4 C 0.4777(3) 1.2891(3) 0.29950(19) 0.0298(8) Uani 1 1 d . . . . .
N5 N 0.7825(2) 1.2712(2) 0.44635(17) 0.0314(7) Uani 1 1 d . . . . .
C5 C 0.3989(3) 1.2137(2) 0.30449(18) 0.0266(7) Uani 1 1 d . . . . .
H5 H 0.4142 1.1696 0.3284 0.032 Uiso 1 1 calc R U . . .
N6 N 1.0209(2) 1.5330(2) 0.36787(17) 0.0299(7) Uani 1 1 d . . . . .
H6N H 0.9633 1.5381 0.3610 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5797(3) 1.2991(3) 0.3317(2) 0.0333(8) Uani 1 1 d . . . . .
N7 N 0.4904(3) 0.7957(2) 0.26413(17) 0.0374(7) Uani 1 1 d . . . . .
C7 C 0.6636(3) 1.3066(3) 0.3612(2) 0.0318(8) Uani 1 1 d . . . . .
C8 C 0.7670(3) 1.3226(3) 0.3974(2) 0.0301(8) Uani 1 1 d . . . . .
N9 N 0.5335(2) 1.0522(2) 0.43142(19) 0.0388(8) Uani 1 1 d . . . . .
C9 C 0.8443(3) 1.3883(3) 0.3815(2) 0.0300(8) Uani 1 1 d . . . . .
H9 H 0.8293 1.4222 0.3461 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9435(3) 1.4035(3) 0.4181(2) 0.0293(8) Uani 1 1 d . . . . .
N10 N 0.4116(3) 0.5421(3) 0.4526(2) 0.0440(8) Uani 1 1 d . . . . .
C11 C 1.0330(3) 1.4659(3) 0.4015(2) 0.0348(9) Uani 1 1 d . . . . .
C12 C 1.0932(3) 1.5956(2) 0.3430(2) 0.0301(8) Uani 1 1 d . . . . .
C13 C 1.1960(3) 1.6227(3) 0.3760(2) 0.0377(9) Uani 1 1 d . . . . .
H13 H 1.2201 1.5980 0.4159 0.045 Uiso 1 1 calc R U . . .
C14 C 1.2652(3) 1.6866(3) 0.3513(3) 0.0455(10) Uani 1 1 d . . . . .
H14 H 1.3358 1.7038 0.3739 0.055 Uiso 1 1 calc R U . . .
C15 C 1.2325(3) 1.7243(3) 0.2954(3) 0.0489(11) Uani 1 1 d . . . . .
H15 H 1.2806 1.7686 0.2800 0.059 Uiso 1 1 calc R U . . .
C16 C 1.1277(3) 1.6984(3) 0.2598(3) 0.0425(10) Uani 1 1 d . . . . .
C17 C 1.0558(3) 1.6321(3) 0.2830(2) 0.0351(9) Uani 1 1 d . . . . .
C21 C 0.9508(3) 1.6052(3) 0.2451(2) 0.0406(9) Uani 1 1 d . . . . .
H21 H 0.9020 1.5606 0.2596 0.049 Uiso 1 1 calc R U . . .
C20 C 0.9191(4) 1.6430(4) 0.1880(3) 0.0538(12) Uani 1 1 d . . . . .
H20 H 0.8487 1.6247 0.1636 0.065 Uiso 1 1 calc R U . . .
C19 C 0.9898(4) 1.7081(4) 0.1655(3) 0.0616(14) Uani 1 1 d . . . . .
H19 H 0.9671 1.7332 0.1255 0.074 Uiso 1 1 calc R U . . .
C18 C 1.0905(4) 1.7356(4) 0.2005(3) 0.0617(14) Uani 1 1 d . . . . .
H18 H 1.1375 1.7809 0.1852 0.074 Uiso 1 1 calc R U . . .
C26 C 0.2532(3) 0.9690(3) 0.2007(2) 0.0320(8) Uani 1 1 d . . . . .
H26 H 0.2872 0.9666 0.2494 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2644(3) 0.9220(3) 0.1404(2) 0.0358(9) Uani 1 1 d . . . . .
C24 C 0.2163(4) 0.9287(4) 0.0702(2) 0.0537(12) Uani 1 1 d . . . . .
H24 H 0.2218 0.8984 0.0276 0.064 Uiso 1 1 calc R U . . .
C23 C 0.1604(4) 0.9801(4) 0.0633(2) 0.0593(14) Uani 1 1 d . . . . .
H23 H 0.1274 0.9857 0.0156 0.071 Uiso 1 1 calc R U . . .
C22 C 0.1518(3) 1.0236(3) 0.1251(2) 0.0442(10) Uani 1 1 d . . . . .
H22 H 0.1132 1.0591 0.1196 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3238(3) 0.8704(3) 0.1549(2) 0.0380(9) Uani 1 1 d . . . . .
C28 C 0.3700(3) 0.8262(3) 0.1734(2) 0.0396(9) Uani 1 1 d . . . . .
C29 C 0.4204(3) 0.7668(3) 0.19520(19) 0.0339(8) Uani 1 1 d . . . . .
C30 C 0.3937(3) 0.6842(3) 0.1459(2) 0.0347(8) Uani 1 1 d . . . . .
H30 H 0.3450 0.6680 0.0977 0.042 Uiso 1 1 calc R U . . .
C31 C 0.4386(3) 0.6266(3) 0.1677(2) 0.0331(8) Uani 1 1 d . . . . .
C32 C 0.4135(3) 0.5342(3) 0.1201(2) 0.0339(8) Uani 1 1 d . . . . .
N8 N 0.3638(12) 0.5186(11) 0.0507(9) 0.0462(15) Uani 0.473(11) 1 d D U P B 3
H8N H 0.3472 0.5626 0.0364 0.055 Uiso 0.473(11) 1 calc R U P B 3
C33 C 0.3326(13) 0.4385(8) -0.0057(8) 0.0469(14) Uani 0.473(11) 1 d D U P B 3
C34 C 0.3731(8) 0.4495(8) -0.0609(5) 0.0470(14) Uani 0.473(11) 1 d D U P B 3
H34 H 0.4157 0.5096 -0.0625 0.056 Uiso 0.473(11) 1 calc R U P B 3
C35 C 0.3520(8) 0.3730(8) -0.1150(5) 0.0478(14) Uani 0.473(11) 1 d D U P B 3
H35 H 0.3804 0.3815 -0.1532 0.057 Uiso 0.473(11) 1 calc R U P B 3
C36 C 0.2918(9) 0.2868(8) -0.1136(6) 0.0491(14) Uani 0.473(11) 1 d D U P B 3
H36 H 0.2801 0.2356 -0.1502 0.059 Uiso 0.473(11) 1 calc R U P B 3
C37 C 0.2451(8) 0.2710(7) -0.0580(6) 0.0491(14) Uani 0.473(11) 1 d D U P B 3
C38 C 0.2643(10) 0.3508(7) -0.0042(6) 0.0482(14) Uani 0.473(11) 1 d D U P B 3
C39 C 0.1794(9) 0.1855(7) -0.0562(6) 0.0504(15) Uani 0.473(11) 1 d D U P B 3
H39 H 0.1699 0.1319 -0.0891 0.060 Uiso 0.473(11) 1 calc R U P B 3
C40 C 0.1273(9) 0.1767(7) -0.0072(6) 0.0506(15) Uani 0.473(11) 1 d D U P B 3
H40 H 0.0792 0.1173 -0.0091 0.061 Uiso 0.473(11) 1 calc R U P B 3
C41 C 0.1436(8) 0.2534(7) 0.0456(6) 0.0505(15) Uani 0.473(11) 1 d D U P B 3
H41 H 0.1083 0.2462 0.0799 0.061 Uiso 0.473(11) 1 calc R U P B 3
C42 C 0.2113(9) 0.3382(7) 0.0462(6) 0.0494(14) Uani 0.473(11) 1 d D U P B 3
H42 H 0.2232 0.3905 0.0818 0.059 Uiso 0.473(11) 1 calc R U P B 3
N8A N 0.3524(10) 0.5146(9) 0.0450(7) 0.0365(13) Uani 0.527(11) 1 d D U P B 4
H8O H 0.3308 0.5545 0.0272 0.044 Uiso 0.527(11) 1 calc R U P B 4
C33A C 0.3271(11) 0.4269(6) -0.0011(7) 0.0375(12) Uani 0.527(11) 1 d D U P B 4
C34A C 0.3677(7) 0.4194(6) -0.0549(4) 0.0387(12) Uani 0.527(11) 1 d D U P B 4
H34A H 0.4171 0.4735 -0.0602 0.046 Uiso 0.527(11) 1 calc R U P B 4
C35A C 0.3390(7) 0.3342(7) -0.1030(4) 0.0398(12) Uani 0.527(11) 1 d D U P B 4
H35A H 0.3676 0.3307 -0.1406 0.048 Uiso 0.527(11) 1 calc R U P B 4
C36A C 0.2689(6) 0.2567(6) -0.0942(5) 0.0399(12) Uani 0.527(11) 1 d D U P B 4
H36A H 0.2520 0.1985 -0.1245 0.048 Uiso 0.527(11) 1 calc R U P B 4
C37A C 0.2202(7) 0.2601(6) -0.0407(5) 0.0389(12) Uani 0.527(11) 1 d D U P B 4
C38A C 0.2513(8) 0.3481(6) 0.0071(5) 0.0378(12) Uani 0.527(11) 1 d D U P B 4
C39A C 0.1457(7) 0.1812(6) -0.0348(5) 0.0396(13) Uani 0.527(11) 1 d D U P B 4
H39A H 0.1264 0.1225 -0.0655 0.047 Uiso 0.527(11) 1 calc R U P B 4
C40A C 0.1001(7) 0.1901(6) 0.0168(5) 0.0397(13) Uani 0.527(11) 1 d D U P B 4
H40A H 0.0497 0.1363 0.0215 0.048 Uiso 0.527(11) 1 calc R U P B 4
C41A C 0.1262(6) 0.2774(6) 0.0636(5) 0.0393(13) Uani 0.527(11) 1 d D U P B 4
H41A H 0.0922 0.2818 0.0975 0.047 Uiso 0.527(11) 1 calc R U P B 4
C42A C 0.1997(7) 0.3526(6) 0.0583(5) 0.0382(12) Uani 0.527(11) 1 d D U P B 4
H42A H 0.2181 0.4106 0.0896 0.046 Uiso 0.527(11) 1 calc R U P B 4
C54 C 0.2024(3) 1.2604(3) 0.5054(2) 0.0432(10) Uani 1 1 d . . . . .
H54 H 0.2031 1.2954 0.5486 0.052 Uiso 1 1 calc R U . . .
C53 C 0.1395(4) 1.2548(3) 0.4363(3) 0.0487(11) Uani 1 1 d . . . . .
H53 H 0.0976 1.2872 0.4317 0.058 Uiso 1 1 calc R U . . .
C52 C 0.1375(3) 1.2025(3) 0.3742(2) 0.0343(8) Uani 1 1 d . . . . .
H52 H 0.0930 1.1978 0.3269 0.041 Uiso 1 1 calc R U . . .
C51 C 0.0389(3) 0.6476(2) 0.52974(19) 0.0280(7) Uani 1 1 d . . . . .
H51 H -0.0284 0.6382 0.5029 0.034 Uiso 1 1 calc R U . . .
C50 C 0.1204(3) 0.7118(3) 0.51767(19) 0.0299(8) Uani 1 1 d . . . . .
C49 C 0.1027(3) 0.7648(3) 0.4639(2) 0.0308(8) Uani 1 1 d . . . . .
C48 C 0.0823(3) 0.8052(3) 0.4181(2) 0.0311(8) Uani 1 1 d . . . . .
C47 C 0.1200(3) 0.9249(2) 0.34742(19) 0.0273(7) Uani 1 1 d . . . . .
H47 H 0.1904 0.9429 0.3720 0.033 Uiso 1 1 calc R U . . .
C46 C 0.0503(3) 0.8513(3) 0.3633(2) 0.0310(8) Uani 1 1 d . . . . .
C45 C -0.0529(3) 0.8249(3) 0.3267(2) 0.0440(10) Uani 1 1 d . . . . .
H45 H -0.1023 0.7743 0.3359 0.053 Uiso 1 1 calc R U . . .
C44 C -0.0822(3) 0.8731(3) 0.2771(2) 0.0476(11) Uani 1 1 d . . . . .
H44 H -0.1521 0.8564 0.2519 0.057 Uiso 1 1 calc R U . . .
C43 C -0.0085(3) 0.9464(3) 0.2643(2) 0.0405(10) Uani 1 1 d . . . . .
H43 H -0.0290 0.9799 0.2304 0.049 Uiso 1 1 calc R U . . .
C56 C 0.2609(3) 1.1641(2) 0.44614(19) 0.0265(7) Uani 1 1 d . . . . .
H56 H 0.3043 1.1335 0.4491 0.032 Uiso 1 1 calc R U . . .
C55 C 0.2646(3) 1.2141(3) 0.5109(2) 0.0316(8) Uani 1 1 d . . . . .
C59 C 0.4656(3) 1.2608(3) 0.7161(2) 0.0372(9) Uani 1 1 d . . . . .
C58 C 0.3916(3) 1.2333(3) 0.6417(2) 0.0394(9) Uani 1 1 d . . . . .
C57 C 0.3339(3) 1.2210(3) 0.5818(2) 0.0364(9) Uani 1 1 d . . . . .
C60 C 0.4886(3) 1.3451(3) 0.7616(2) 0.0354(9) Uani 1 1 d . . . . .
H60 H 0.4551 1.3826 0.7447 0.042 Uiso 1 1 calc R U . . .
C62 C 0.6146(4) 1.0215(4) 0.4368(3) 0.0595(13) Uani 1 1 d . . . . .
H62A H 0.5894 0.9652 0.3981 0.089 Uiso 1 1 calc R U . . .
H62B H 0.6364 1.0088 0.4856 0.089 Uiso 1 1 calc R U . . .
H62C H 0.6722 1.0700 0.4303 0.089 Uiso 1 1 calc R U . . .
C61 C 0.5612(3) 1.1390(3) 0.4840(2) 0.0467(10) Uani 1 1 d . . . . .
H61A H 0.5048 1.1573 0.4719 0.070 Uiso 1 1 calc R U . . .
H61B H 0.6214 1.1876 0.4804 0.070 Uiso 1 1 calc R U . . .
H61C H 0.5760 1.1300 0.5346 0.070 Uiso 1 1 calc R U . . .
C63 C 0.4411(3) 1.0061(3) 0.3832(2) 0.0411(9) Uani 1 1 d . . . . .
H63 H 0.4287 0.9521 0.3493 0.049 Uiso 1 1 calc R U . . .
C66 C 0.4486(4) 0.6115(4) 0.5114(3) 0.0601(13) Uani 1 1 d . . . . .
H66 H 0.4195 0.6005 0.5491 0.072 Uiso 1 1 calc R U . . .
C65 C 0.4504(5) 0.5552(4) 0.3914(3) 0.0778(17) Uani 1 1 d . . . . .
H65A H 0.3935 0.5335 0.3444 0.117 Uiso 1 1 calc R U . . .
H65B H 0.4910 0.5199 0.3901 0.117 Uiso 1 1 calc R U . . .
H65C H 0.4929 0.6208 0.3984 0.117 Uiso 1 1 calc R U . . .
C64 C 0.3348(4) 0.4521(4) 0.4458(3) 0.0647(14) Uani 1 1 d . . . . .
H64A H 0.3623 0.4059 0.4421 0.097 Uiso 1 1 calc R U . . .
H64B H 0.2760 0.4366 0.4011 0.097 Uiso 1 1 calc R U . . .
H64C H 0.3140 0.4525 0.4895 0.097 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 ' 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
N1 Pd1 N4 90.05(11) . .
N1 Pd1 N3 178.06(11) . .
N4 Pd1 N3 88.94(12) . .
N1 Pd1 N2 88.54(12) . .
N4 Pd1 N2 178.48(12) . .
N3 Pd1 N2 92.45(12) . .
F3 B1 F4 109.6(4) . .
F3 B1 F2 110.4(4) . .
F4 B1 F2 111.1(4) . .
F3 B1 F1 109.8(4) . .
F4 B1 F1 107.9(3) . .
F2 B1 F1 108.0(3) . .
C5 N1 C1 119.4(3) . .
C5 N1 Pd1 118.0(2) . .
C1 N1 Pd1 122.6(2) . .
N1 C1 C2 121.1(3) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
C26 N2 C22 119.9(3) . .
C26 N2 Pd1 117.5(2) . .
C22 N2 Pd1 122.3(3) . .
F5 B2 F7 109.1(5) . .
F5 B2 F6 112.1(6) . .
F7 B2 F6 112.1(7) . .
F5 B2 F8 113.3(6) . .
F7 B2 F8 106.3(6) . .
F6 B2 F8 103.7(6) . .
F5A B2A F6A 103.7(18) . .
F5A B2A F8A 111.7(19) . .
F6A B2A F8A 121(2) . .
F5A B2A F7A 112(2) . .
F6A B2A F7A 103.0(19) . .
F8A B2A F7A 105.2(19) . .
C3 C2 C1 119.6(4) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C47 N3 C43 119.1(3) . .
C47 N3 Pd1 120.4(2) . .
C43 N3 Pd1 120.1(2) . .
C2 C3 C4 119.4(4) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C52 N4 C56 119.8(3) . .
C52 N4 Pd1 119.3(2) . .
C56 N4 Pd1 120.9(2) . .
C5 C4 C3 118.0(3) . .
C5 C4 C6 119.0(3) . .
C3 C4 C6 122.9(3) . .
C50 N5 C8 116.3(3) 2_676 .
N1 C5 C4 122.4(3) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C11 N6 C12 125.7(3) . .
C11 N6 H6N 117.2 . .
C12 N6 H6N 117.2 . .
C7 C6 C4 177.2(4) . .
C59 N7 C29 115.8(3) 2_676 .
C6 C7 C8 175.9(4) . .
N5 C8 C9 123.9(3) . .
N5 C8 C7 116.1(3) . .
C9 C8 C7 119.9(3) . .
C63 N9 C62 122.9(4) . .
C63 N9 C61 121.1(4) . .
C62 N9 C61 115.9(4) . .
C10 C9 C8 118.8(3) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C9 C10 C51 118.1(3) . 2_676
C9 C10 C11 124.3(3) . .
C51 C10 C11 117.5(3) 2_676 .
C66 N10 C64 123.2(4) . .
C66 N10 C65 119.5(4) . .
C64 N10 C65 117.3(4) . .
O1 C11 N6 123.7(3) . .
O1 C11 C10 119.9(3) . .
N6 C11 C10 116.3(3) . .
C13 C12 N6 122.1(3) . .
C13 C12 C17 120.4(3) . .
N6 C12 C17 117.5(3) . .
C12 C13 C14 120.5(4) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 120.8(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 120.7(4) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C15 C16 C18 122.3(4) . .
C15 C16 C17 119.6(4) . .
C18 C16 C17 118.1(4) . .
C21 C17 C16 118.6(4) . .
C21 C17 C12 123.3(3) . .
C16 C17 C12 118.1(4) . .
C20 C21 C17 120.9(4) . .
C20 C21 H21 119.6 . .
C17 C21 H21 119.6 . .
C21 C20 C19 120.4(4) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C18 C19 C20 120.4(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C18 C16 121.7(4) . .
C19 C18 H18 119.2 . .
C16 C18 H18 119.2 . .
N2 C26 C25 122.6(3) . .
N2 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
C24 C25 C26 117.5(4) . .
C24 C25 C27 124.3(4) . .
C26 C25 C27 118.2(3) . .
C23 C24 C25 118.8(4) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C24 C23 C22 120.6(4) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
N2 C22 C23 120.6(4) . .
N2 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C28 C27 C25 173.1(4) . .
C27 C28 C29 176.2(5) . .
N7 C29 C30 123.9(4) . .
N7 C29 C28 116.6(3) . .
C30 C29 C28 119.5(3) . .
C31 C30 C29 119.4(4) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C30 C31 C60 117.9(4) . 2_676
C30 C31 C32 124.1(3) . .
C60 C31 C32 117.9(3) 2_676 .
O2 C32 N8 122.8(8) . .
O2 C32 N8A 123.1(6) . .
O2 C32 C31 120.7(3) . .
N8 C32 C31 116.5(8) . .
N8A C32 C31 116.2(6) . .
C32 N8 C33 127.6(17) . .
C32 N8 H8N 116.2 . .
C33 N8 H8N 116.2 . .
C34 C33 C38 121.2(9) . .
C34 C33 N8 117.1(11) . .
C38 C33 N8 121.7(11) . .
C33 C34 C35 120.3(10) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C36 C35 C34 120.8(10) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C35 C36 C37 121.4(9) . .
C35 C36 H36 119.3 . .
C37 C36 H36 119.3 . .
C39 C37 C36 123.8(10) . .
C39 C37 C38 118.9(10) . .
C36 C37 C38 117.2(9) . .
C42 C38 C33 122.8(9) . .
C42 C38 C37 118.4(9) . .
C33 C38 C37 118.8(9) . .
C37 C39 C40 120.7(9) . .
C37 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C39 C40 C41 121.7(10) . .
C39 C40 H40 119.1 . .
C41 C40 H40 119.1 . .
C42 C41 C40 118.1(10) . .
C42 C41 H41 120.9 . .
C40 C41 H41 120.9 . .
C41 C42 C38 122.0(9) . .
C41 C42 H42 119.0 . .
C38 C42 H42 119.0 . .
C32 N8A C33A 117.1(13) . .
C32 N8A H8O 121.5 . .
C33A N8A H8O 121.5 . .
C34A C33A C38A 120.4(8) . .
C34A C33A N8A 122.0(9) . .
C38A C33A N8A 117.4(9) . .
C33A C34A C35A 122.3(8) . .
C33A C34A H34A 118.9 . .
C35A C34A H34A 118.9 . .
C36A C35A C34A 118.3(7) . .
C36A C35A H35A 120.9 . .
C34A C35A H35A 120.9 . .
C35A C36A C37A 122.4(7) . .
C35A C36A H36A 118.8 . .
C37A C36A H36A 118.8 . .
C39A C37A C38A 120.8(8) . .
C39A C37A C36A 121.7(7) . .
C38A C37A C36A 117.5(7) . .
C33A C38A C42A 123.2(7) . .
C33A C38A C37A 119.0(7) . .
C42A C38A C37A 117.8(7) . .
C40A C39A C37A 118.4(7) . .
C40A C39A H39A 120.8 . .
C37A C39A H39A 120.8 . .
C39A C40A C41A 122.5(8) . .
C39A C40A H40A 118.7 . .
C41A C40A H40A 118.7 . .
C42A C41A C40A 118.4(8) . .
C42A C41A H41A 120.8 . .
C40A C41A H41A 120.8 . .
C41A C42A C38A 122.1(8) . .
C41A C42A H42A 119.0 . .
C38A C42A H42A 119.0 . .
C53 C54 C55 119.2(4) . .
C53 C54 H54 120.4 . .
C55 C54 H54 120.4 . .
C52 C53 C54 119.9(4) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
N4 C52 C53 121.0(4) . .
N4 C52 H52 119.5 . .
C53 C52 H52 119.5 . .
C50 C51 C10 119.2(3) . 2_676
C50 C51 H51 120.4 . .
C10 C51 H51 120.4 2_676 .
N5 C50 C51 123.7(3) 2_676 .
N5 C50 C49 116.9(3) 2_676 .
C51 C50 C49 119.4(3) . .
C48 C49 C50 176.2(4) . .
C49 C48 C46 175.7(4) . .
N3 C47 C46 122.2(3) . .
N3 C47 H47 118.9 . .
C46 C47 H47 118.9 . .
C47 C46 C45 118.7(3) . .
C47 C46 C48 121.4(3) . .
C45 C46 C48 119.9(3) . .
C44 C45 C46 119.0(4) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
C45 C44 C43 119.4(4) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
N3 C43 C44 121.7(3) . .
N3 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
N4 C56 C55 121.8(3) . .
N4 C56 H56 119.1 . .
C55 C56 H56 119.1 . .
C56 C55 C54 118.2(3) . .
C56 C55 C57 121.0(3) . .
C54 C55 C57 120.7(4) . .
N7 C59 C60 124.1(4) 2_676 .
N7 C59 C58 117.6(4) 2_676 .
C60 C59 C58 118.3(4) . .
C57 C58 C59 172.7(4) . .
C58 C57 C55 175.0(4) . .
C31 C60 C59 118.9(4) 2_676 .
C31 C60 H60 120.6 2_676 .
C59 C60 H60 120.6 . .
N9 C62 H62A 109.5 . .
N9 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N9 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N9 C61 H61A 109.5 . .
N9 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N9 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O3 C63 N9 125.7(4) . .
O3 C63 H63 117.2 . .
N9 C63 H63 117.2 . .
O4 C66 N10 126.8(5) . .
O4 C66 H66 116.6 . .
N10 C66 H66 116.6 . .
N10 C65 H65A 109.5 . .
N10 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N10 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N10 C64 H64A 109.5 . .
N10 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N10 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.013(3) .
Pd1 N4 2.018(3) .
Pd1 N3 2.025(3) .
Pd1 N2 2.031(3) .
F1 B1 1.413(5) .
B1 F3 1.372(5) .
B1 F4 1.379(5) .
B1 F2 1.384(5) .
O1 C11 1.215(5) .
N1 C5 1.332(4) .
N1 C1 1.352(5) .
C1 C2 1.380(6) .
C1 H1 0.9500 .
O2 C32 1.216(5) .
N2 C26 1.322(5) .
N2 C22 1.334(5) .
B2 F5 1.357(7) .
B2 F7 1.358(8) .
B2 F6 1.359(8) .
B2 F8 1.364(8) .
B2A F5A 1.354(18) .
B2A F6A 1.355(18) .
B2A F8A 1.358(17) .
B2A F7A 1.362(19) .
C2 C3 1.371(6) .
C2 H2 0.9500 .
O3 C63 1.232(5) .
N3 C47 1.338(4) .
N3 C43 1.349(5) .
C3 C4 1.397(5) .
C3 H3 0.9500 .
O4 C66 1.211(6) .
N4 C52 1.341(4) .
N4 C56 1.342(4) .
C4 C5 1.383(5) .
C4 C6 1.434(5) .
N5 C50 1.345(5) 2_676
N5 C8 1.349(5) .
C5 H5 0.9500 .
N6 C11 1.360(5) .
N6 C12 1.421(5) .
N6 H6N 0.8800 .
C6 C7 1.191(5) .
N7 C59 1.338(5) 2_676
N7 C29 1.352(5) .
C7 C8 1.435(5) .
C8 C9 1.389(5) .
N9 C63 1.315(5) .
N9 C62 1.465(6) .
N9 C61 1.474(6) .
C9 C10 1.383(5) .
C9 H9 0.9500 .
C10 C51 1.398(5) 2_676
C10 C11 1.497(5) .
N10 C66 1.325(6) .
N10 C64 1.443(6) .
N10 C65 1.462(7) .
C12 C13 1.379(5) .
C12 C17 1.427(5) .
C13 C14 1.402(6) .
C13 H13 0.9500 .
C14 C15 1.359(7) .
C14 H14 0.9500 .
C15 C16 1.414(6) .
C15 H15 0.9500 .
C16 C18 1.424(6) .
C16 C17 1.426(5) .
C17 C21 1.421(6) .
C21 C20 1.373(6) .
C21 H21 0.9500 .
C20 C19 1.397(7) .
C20 H20 0.9500 .
C19 C18 1.355(7) .
C19 H19 0.9500 .
C18 H18 0.9500 .
C26 C25 1.403(5) .
C26 H26 0.9500 .
C25 C24 1.386(6) .
C25 C27 1.427(6) .
C24 C23 1.375(7) .
C24 H24 0.9500 .
C23 C22 1.379(6) .
C23 H23 0.9500 .
C22 H22 0.9500 .
C27 C28 1.186(6) .
C28 C29 1.456(6) .
C29 C30 1.394(5) .
C30 C31 1.373(5) .
C30 H30 0.9500 .
C31 C60 1.395(5) 2_676
C31 C32 1.510(5) .
C32 N8 1.285(16) .
C32 N8A 1.414(13) .
N8 C33 1.423(11) .
N8 H8N 0.8800 .
C33 C34 1.366(11) .
C33 C38 1.413(11) .
C34 C35 1.396(11) .
C34 H34 0.9500 .
C35 C36 1.353(14) .
C35 H35 0.9500 .
C36 C37 1.438(13) .
C36 H36 0.9500 .
C37 C39 1.375(13) .
C37 C38 1.439(11) .
C38 C42 1.411(11) .
C39 C40 1.377(14) .
C39 H39 0.9500 .
C40 C41 1.408(14) .
C40 H40 0.9500 .
C41 C42 1.364(12) .
C41 H41 0.9500 .
C42 H42 0.9500 .
N8A C33A 1.435(10) .
N8A H8O 0.8800 .
C33A C34A 1.362(10) .
C33A C38A 1.417(10) .
C34A C35A 1.407(10) .
C34A H34A 0.9500 .
C35A C36A 1.367(12) .
C35A H35A 0.9500 .
C36A C37A 1.433(11) .
C36A H36A 0.9500 .
C37A C39A 1.389(11) .
C37A C38A 1.433(9) .
C38A C42A 1.431(10) .
C39A C40A 1.384(12) .
C39A H39A 0.9500 .
C40A C41A 1.432(12) .
C40A H40A 0.9500 .
C41A C42A 1.341(10) .
C41A H41A 0.9500 .
C42A H42A 0.9500 .
C54 C53 1.378(6) .
C54 C55 1.389(6) .
C54 H54 0.9500 .
C53 C52 1.375(6) .
C53 H53 0.9500 .
C52 H52 0.9500 .
C51 C50 1.380(5) .
C51 C10 1.398(5) 2_676
C51 H51 0.9500 .
C50 N5 1.345(5) 2_676
C50 C49 1.444(5) .
C49 C48 1.192(5) .
C48 C46 1.435(5) .
C47 C46 1.391(5) .
C47 H47 0.9500 .
C46 C45 1.395(5) .
C45 C44 1.376(6) .
C45 H45 0.9500 .
C44 C43 1.390(6) .
C44 H44 0.9500 .
C43 H43 0.9500 .
C56 C55 1.387(5) .
C56 H56 0.9500 .
C55 C57 1.438(5) .
C59 N7 1.338(5) 2_676
C59 C60 1.396(6) .
C59 C58 1.455(5) .
C58 C57 1.186(6) .
C60 C31 1.395(5) 2_676
C60 H60 0.9500 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C63 H63 0.9500 .
C66 H66 0.9500 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
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_4
C5 N1 C1 C2 0.3(6) . .
Pd1 N1 C1 C2 -179.2(3) . .
N1 C1 C2 C3 0.3(7) . .
C1 C2 C3 C4 -0.2(7) . .
C2 C3 C4 C5 -0.5(6) . .
C2 C3 C4 C6 -178.0(4) . .
C1 N1 C5 C4 -1.1(5) . .
Pd1 N1 C5 C4 178.5(3) . .
C3 C4 C5 N1 1.2(5) . .
C6 C4 C5 N1 178.8(3) . .
C50 N5 C8 C9 1.9(5) 2_676 .
C50 N5 C8 C7 -177.8(3) 2_676 .
N5 C8 C9 C10 -0.7(6) . .
C7 C8 C9 C10 178.9(3) . .
C8 C9 C10 C51 -0.8(5) . 2_676
C8 C9 C10 C11 174.3(4) . .
C12 N6 C11 O1 1.2(7) . .
C12 N6 C11 C10 -175.7(3) . .
C9 C10 C11 O1 -154.2(5) . .
C51 C10 C11 O1 20.9(6) 2_676 .
C9 C10 C11 N6 22.8(6) . .
C51 C10 C11 N6 -162.0(3) 2_676 .
C11 N6 C12 C13 -28.5(6) . .
C11 N6 C12 C17 153.2(4) . .
N6 C12 C13 C14 -178.2(4) . .
C17 C12 C13 C14 0.1(6) . .
C12 C13 C14 C15 1.3(7) . .
C13 C14 C15 C16 -1.4(7) . .
C14 C15 C16 C18 -179.4(5) . .
C14 C15 C16 C17 0.1(7) . .
C15 C16 C17 C21 -178.3(4) . .
C18 C16 C17 C21 1.2(6) . .
C15 C16 C17 C12 1.2(6) . .
C18 C16 C17 C12 -179.3(4) . .
C13 C12 C17 C21 178.2(4) . .
N6 C12 C17 C21 -3.4(6) . .
C13 C12 C17 C16 -1.3(6) . .
N6 C12 C17 C16 177.1(3) . .
C16 C17 C21 C20 -0.8(6) . .
C12 C17 C21 C20 179.7(4) . .
C17 C21 C20 C19 0.6(8) . .
C21 C20 C19 C18 -0.9(9) . .
C20 C19 C18 C16 1.3(9) . .
C15 C16 C18 C19 178.0(5) . .
C17 C16 C18 C19 -1.5(8) . .
C22 N2 C26 C25 -2.5(6) . .
Pd1 N2 C26 C25 -176.7(3) . .
N2 C26 C25 C24 1.8(6) . .
N2 C26 C25 C27 -177.9(4) . .
C26 C25 C24 C23 -0.2(7) . .
C27 C25 C24 C23 179.4(5) . .
C25 C24 C23 C22 -0.5(8) . .
C26 N2 C22 C23 1.8(7) . .
Pd1 N2 C22 C23 175.6(4) . .
C24 C23 C22 N2 -0.3(8) . .
C59 N7 C29 C30 -0.3(6) 2_676 .
C59 N7 C29 C28 178.5(4) 2_676 .
N7 C29 C30 C31 1.3(6) . .
C28 C29 C30 C31 -177.5(4) . .
C29 C30 C31 C60 -1.5(6) . 2_676
C29 C30 C31 C32 178.1(4) . .
C30 C31 C32 O2 -167.4(4) . .
C60 C31 C32 O2 12.2(6) 2_676 .
C30 C31 C32 N8 15.1(11) . .
C60 C31 C32 N8 -165.3(10) 2_676 .
C30 C31 C32 N8A 10.5(9) . .
C60 C31 C32 N8A -169.9(8) 2_676 .
O2 C32 N8 C33 1(2) . .
C31 C32 N8 C33 178.8(13) . .
C32 N8 C33 C34 -116(2) . .
C32 N8 C33 C38 63(3) . .
C38 C33 C34 C35 -4(2) . .
N8 C33 C34 C35 175.1(14) . .
C33 C34 C35 C36 -0.2(16) . .
C34 C35 C36 C37 1.7(15) . .
C35 C36 C37 C39 176.7(10) . .
C35 C36 C37 C38 0.6(15) . .
C34 C33 C38 C42 -171.9(14) . .
N8 C33 C38 C42 9(2) . .
C34 C33 C38 C37 6(2) . .
N8 C33 C38 C37 -172.8(16) . .
C39 C37 C38 C42 -2.7(17) . .
C36 C37 C38 C42 173.6(11) . .
C39 C37 C38 C33 179.4(12) . .
C36 C37 C38 C33 -4.3(18) . .
C36 C37 C39 C40 -171.6(10) . .
C38 C37 C39 C40 4.5(15) . .
C37 C39 C40 C41 -4.0(15) . .
C39 C40 C41 C42 1.5(15) . .
C40 C41 C42 C38 0.3(17) . .
C33 C38 C42 C41 178.2(14) . .
C37 C38 C42 C41 0.4(18) . .
O2 C32 N8A C33A -1.7(15) . .
C31 C32 N8A C33A -179.6(8) . .
C32 N8A C33A C34A -108.9(16) . .
C32 N8A C33A C38A 76.3(16) . .
C38A C33A C34A C35A -1.7(18) . .
N8A C33A C34A C35A -176.4(12) . .
C33A C34A C35A C36A -0.9(14) . .
C34A C35A C36A C37A 3.5(12) . .
C35A C36A C37A C39A 176.9(8) . .
C35A C36A C37A C38A -3.3(12) . .
C34A C33A C38A C42A -174.7(11) . .
N8A C33A C38A C42A 0(2) . .
C34A C33A C38A C37A 1.8(18) . .
N8A C33A C38A C37A 176.7(12) . .
C39A C37A C38A C33A -179.6(10) . .
C36A C37A C38A C33A 0.7(15) . .
C39A C37A C38A C42A -3.0(14) . .
C36A C37A C38A C42A 177.3(9) . .
C38A C37A C39A C40A 1.9(13) . .
C36A C37A C39A C40A -178.4(8) . .
C37A C39A C40A C41A 0.7(12) . .
C39A C40A C41A C42A -2.0(12) . .
C40A C41A C42A C38A 0.8(13) . .
C33A C38A C42A C41A 178.1(11) . .
C37A C38A C42A C41A 1.6(15) . .
C55 C54 C53 C52 1.3(7) . .
C56 N4 C52 C53 -0.1(6) . .
Pd1 N4 C52 C53 -177.6(3) . .
C54 C53 C52 N4 -1.4(7) . .
C10 C51 C50 N5 -0.2(6) 2_676 2_676
C10 C51 C50 C49 -179.9(3) 2_676 .
C43 N3 C47 C46 0.8(5) . .
Pd1 N3 C47 C46 173.3(3) . .
N3 C47 C46 C45 0.3(6) . .
N3 C47 C46 C48 -177.3(3) . .
C47 C46 C45 C44 -1.0(6) . .
C48 C46 C45 C44 176.7(4) . .
C46 C45 C44 C43 0.5(7) . .
C47 N3 C43 C44 -1.3(6) . .
Pd1 N3 C43 C44 -173.8(3) . .
C45 C44 C43 N3 0.7(7) . .
C52 N4 C56 C55 1.6(5) . .
Pd1 N4 C56 C55 179.1(3) . .
N4 C56 C55 C54 -1.6(5) . .
N4 C56 C55 C57 -179.2(3) . .
C53 C54 C55 C56 0.1(6) . .
C53 C54 C55 C57 177.7(4) . .
N7 C59 C60 C31 -0.2(6) 2_676 2_676
C58 C59 C60 C31 -178.3(4) . 2_676
C62 N9 C63 O3 177.0(4) . .
C61 N9 C63 O3 -2.8(6) . .
C64 N10 C66 O4 176.9(5) . .
C65 N10 C66 O4 -2.1(8) . .
