#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:58:08 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/07/7700711.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_7700711
loop_
_publ_author_name
'Zafar, Muhammad Naveed'
'Masood, Sara'
'Chaudhry, Gul-E-Saba'
'Muhammad, Tengku Sifzizul Tengku'
'Dalebrook, Andrew Francis'
'Nazar, Muhammad Faizan'
'Malik, Fouzia Perveen'
'Mughal, Ehsan Ullah'
'Wright, Leonard James'
_publ_section_title
;
 Synthesis, characterization and anti-cancer properties of water-soluble
 bis(PYE) pro-ligands and derived palladium(ii) complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15408
_journal_page_last               15418
_journal_paper_doi               10.1039/c9dt01923e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'2(C14 H18 N4 Pd0.5), 2(C F3 O3 S), 1.5(O2 H)'
_chemical_formula_sum            'C30 H35.5 F6 N8 O7.5 Pd S2'
_chemical_formula_weight         912.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-04-20 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.473(5)
_cell_angle_beta                 93.890(5)
_cell_angle_gamma                101.967(5)
_cell_formula_units_Z            2
_cell_length_a                   9.609(5)
_cell_length_b                   13.660(5)
_cell_length_c                   15.003(5)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      51.894
_cell_measurement_theta_min      5.358
_cell_volume                     1830.5(13)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'Area detector ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40793
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             927
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.093
_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     603
_refine_ls_number_reflns         8775
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0623P)²+3.4122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                6735
_reflns_number_total             8775
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c9dt01923e2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7700710--7700712.cif.'
_cod_original_formula_sum        'C30 H35.50 F6 N8 O7.50 Pd S2'
_cod_database_code               7700711
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.2074(4) 0.2038(3) 0.5088(3) 0.0339(8) Uani 1 1 d . . .
C5 C 0.1440(4) 0.2600(3) 0.5842(3) 0.0389(8) Uani 1 1 d . C .
H5 H 0.0690 0.2233 0.6068 0.047 Uiso 1 1 calc R . .
C6 C 0.1896(4) 0.3648(3) 0.6237(3) 0.0423(9) Uani 1 1 d . . .
H6 H 0.1332 0.3998 0.6632 0.051 Uiso 1 1 calc R A 1
C7 C 0.2200(5) 0.0418(3) 0.3929(3) 0.0446(9) Uani 1 1 d . . .
H7A H 0.2633 -0.0101 0.4089 0.053 Uiso 1 1 calc R C .
H7B H 0.2924 0.0884 0.3723 0.053 Uiso 1 1 calc R . .
C8 C 0.0960(5) -0.0116(4) 0.3158(3) 0.0499(11) Uani 1 1 d . C .
H8A H 0.0841 0.0347 0.2788 0.060 Uiso 1 1 calc R . .
H8B H 0.1150 -0.0750 0.2747 0.060 Uiso 1 1 calc R . .
C9 C -0.2949(6) -0.1050(3) 0.1469(3) 0.0492(11) Uani 1 1 d . . .
H9 H -0.2966 -0.1133 0.0831 0.059 Uiso 1 1 calc R . .
C10 C -0.1667(5) -0.0759(3) 0.2016(3) 0.0440(10) Uani 1 1 d . . .
H10 H -0.0827 -0.0631 0.1752 0.053 Uiso 1 1 calc R . .
C11 C -0.1582(5) -0.0643(3) 0.3007(3) 0.0392(9) Uani 1 1 d . C .
C12 C -0.2944(5) -0.0819(3) 0.3339(3) 0.0445(9) Uani 1 1 d . . .
H12 H -0.2975 -0.0740 0.3973 0.053 Uiso 1 1 calc R . .
C13 C -0.4182(5) -0.1098(4) 0.2753(3) 0.0525(11) Uani 1 1 d . . .
H13 H -0.5047 -0.1207 0.2995 0.063 Uiso 1 1 calc R . .
C14 C -0.5584(6) -0.1566(4) 0.1197(4) 0.0678(15) Uani 1 1 d . . .
H14A H -0.5416 -0.1552 0.0577 0.102 Uiso 1 1 calc R . .
H14B H -0.6189 -0.1101 0.1435 0.102 Uiso 1 1 calc R . .
H14C H -0.6046 -0.2268 0.1176 0.102 Uiso 1 1 calc R . .
C15 C 0.0558(6) 0.7668(4) 0.6604(3) 0.0613(13) Uani 1 1 d . . .
H15A H -0.0357 0.7822 0.6493 0.092 Uiso 1 1 calc R . .
H15B H 0.0672 0.7105 0.6082 0.092 Uiso 1 1 calc R . .
H15C H 0.1309 0.8282 0.6676 0.092 Uiso 1 1 calc R . .
C16 C 0.0907(4) 0.8086(3) 0.8311(3) 0.0421(9) Uani 1 1 d . . .
H16 H 0.1092 0.8790 0.8338 0.051 Uiso 1 1 calc R . .
C17 C 0.0923(4) 0.7844(3) 0.9127(3) 0.0381(8) Uani 1 1 d . . .
H17 H 0.1123 0.8380 0.9696 0.046 Uiso 1 1 calc R . .
C18 C 0.0633(3) 0.6771(3) 0.9121(3) 0.0288(7) Uani 1 1 d . B .
C19 C 0.0370(4) 0.6021(3) 0.8210(3) 0.0319(7) Uani 1 1 d . . .
H19 H 0.0203 0.5309 0.8153 0.038 Uiso 1 1 calc R . .
C20 C 0.0357(4) 0.6324(3) 0.7425(3) 0.0368(8) Uani 1 1 d . . .
H20 H 0.0152 0.5813 0.6842 0.044 Uiso 1 1 calc R . .
C23 C -0.4743(4) 0.4145(3) 1.0768(3) 0.0369(8) Uani 1 1 d . . .
H23 H -0.5248 0.3453 1.0482 0.044 Uiso 1 1 calc R . .
C24 C -0.3366(3) 0.4441(3) 1.0621(2) 0.0291(7) Uani 1 1 d . . .
H24 H -0.2951 0.3948 1.0238 0.035 Uiso 1 1 calc R . .
C25 C -0.2534(3) 0.5494(3) 1.1038(2) 0.0271(7) Uani 1 1 d . B .
C26 C -0.3302(4) 0.6186(3) 1.1603(2) 0.0330(7) Uani 1 1 d . . .
H26 H -0.2839 0.6887 1.1892 0.040 Uiso 1 1 calc R . .
C27 C -0.4673(4) 0.5840(3) 1.1722(3) 0.0377(8) Uani 1 1 d . . .
H27 H -0.5131 0.6312 1.2092 0.045 Uiso 1 1 calc R . .
C28 C -0.6923(4) 0.4476(4) 1.1468(4) 0.0619(15) Uani 1 1 d . . .
H28A H -0.6948 0.4434 1.2095 0.093 Uiso 1 1 calc R . .
H28B H -0.7345 0.3798 1.1027 0.093 Uiso 1 1 calc R . .
H28C H -0.7454 0.4972 1.1378 0.093 Uiso 1 1 calc R . .
C50 C 0.4804(5) 0.1418(4) 0.1787(4) 0.0609(13) Uani 1 1 d D . .
N2 N 0.1660(4) 0.1014(3) 0.4739(2) 0.0390(7) Uani 1 1 d . C .
N3 N -0.0362(4) -0.0384(3) 0.3572(2) 0.0401(7) Uani 1 1 d . . .
N4 N -0.4208(4) -0.1226(3) 0.1814(3) 0.0528(10) Uani 1 1 d . . .
N5 N 0.0636(3) 0.7355(3) 0.7465(2) 0.0387(7) Uani 1 1 d . . .
N6 N 0.0592(3) 0.6466(2) 0.9885(2) 0.0311(6) Uani 1 1 d . . .
N7 N -0.1188(3) 0.5773(2) 1.0905(2) 0.0342(7) Uani 1 1 d . . .
N8 N -0.5413(3) 0.4825(3) 1.1320(2) 0.0416(8) Uani 1 1 d . . .
F1 F 0.4965(4) 0.1026(3) 0.2497(3) 0.0931(12) Uani 1 1 d D E .
F2 F 0.5680(4) 0.2378(3) 0.2018(2) 0.0802(10) Uani 1 1 d D E .
F3 F 0.5289(3) 0.0844(2) 0.1074(2) 0.0719(8) Uani 1 1 d D E .
Pd1 Pd 0.0000 0.5000 1.0000 0.02379(10) Uani 1 2 d S . .
Pd2 Pd 0.0000 0.0000 0.5000 0.03700(12) Uani 1 2 d S . .
C21 C 0.0819(13) 0.7177(6) 1.0829(5) 0.0330(17) Uani 0.67(2) 1 d P B 1
H21A H 0.1079 0.7902 1.0829 0.040 Uiso 0.67(2) 1 calc PR B 1
H21B H 0.1571 0.7048 1.1213 0.040 Uiso 0.67(2) 1 calc PR B 1
C22 C -0.0608(9) 0.6941(5) 1.1183(6) 0.030(2) Uani 0.67(2) 1 d P B 1
H22A H -0.0487 0.7234 1.1861 0.036 Uiso 1 1 calc R B 1
H22B H -0.1278 0.7259 1.0918 0.036 Uiso 1 1 calc R B 1
C22A C -0.0123(16) 0.6772(9) 1.1486(10) 0.025(4) Uani 0.33(2) 1 d P B 2
C21A C 0.021(2) 0.7282(10) 1.0721(9) 0.025(3) Uani 0.33(2) 1 d P B 2
N1 N 0.3082(10) 0.4189(7) 0.6091(6) 0.0384(18) Uani 0.588(16) 1 d P C 1
C1 C 0.3593(13) 0.5315(9) 0.6558(8) 0.052(3) Uani 0.588(16) 1 d P C 1
H1A H 0.3170 0.5693 0.6206 0.078 Uiso 0.588(16) 1 calc PR C 1
H1B H 0.4619 0.5511 0.6595 0.078 Uiso 0.588(16) 1 calc PR C 1
H1C H 0.3326 0.5483 0.7178 0.078 Uiso 0.588(16) 1 calc PR C 1
C2 C 0.3772(9) 0.3680(6) 0.5399(6) 0.041(2) Uani 0.588(16) 1 d P C 1
H2 H 0.4600 0.4058 0.5254 0.049 Uiso 0.588(16) 1 calc PR C 1
C3 C 0.3298(10) 0.2650(7) 0.4921(8) 0.0377(19) Uani 0.588(16) 1 d P C 1
H3 H 0.3815 0.2343 0.4463 0.045 Uiso 0.588(16) 1 calc PR C 1
N1A N 0.2800(11) 0.4267(8) 0.5740(11) 0.033(3) Uani 0.412(16) 1 d P C 2
C1A C 0.3330(16) 0.5435(11) 0.6167(15) 0.055(4) Uani 0.412(16) 1 d P C 2
H1A1 H 0.4061 0.5584 0.6688 0.082 Uiso 0.412(16) 1 calc PR C 2
H1A2 H 0.2546 0.5733 0.6381 0.082 Uiso 0.412(16) 1 calc PR C 2
H1A3 H 0.3721 0.5735 0.5706 0.082 Uiso 0.412(16) 1 calc PR C 2
C2A C 0.3231(11) 0.3779(8) 0.4935(9) 0.040(3) Uani 0.412(16) 1 d P C 2
H2A H 0.3767 0.4186 0.4618 0.048 Uiso 0.412(16) 1 calc PR C 2
C3A C 0.2921(13) 0.2717(9) 0.4561(10) 0.034(3) Uani 0.412(16) 1 d P C 2
H3A H 0.3218 0.2407 0.3994 0.040 Uiso 0.412(16) 1 calc PR C 2
S2 S -0.2474(2) 0.29374(18) 0.65493(16) 0.0448(6) Uani 0.554(3) 1 d PD D 1
O4 O -0.3580(7) 0.3540(6) 0.6668(5) 0.0749(10) Uani 0.554(3) 1 d PD D 1
O5 O -0.1127(6) 0.3611(6) 0.6588(5) 0.0749(10) Uani 0.554(3) 1 d PD D 1
O6 O -0.2583(7) 0.2196(5) 0.7062(5) 0.0749(10) Uani 0.554(3) 1 d PD D 1
C51 C -0.2957(11) 0.2102(10) 0.5308(9) 0.040(3) Uani 0.554(3) 1 d PD D 1
F4 F -0.1924(10) 0.1610(10) 0.5040(9) 0.051(2) Uani 0.554(3) 1 d PD D 1
F6 F -0.3159(9) 0.2692(6) 0.4764(5) 0.0576(18) Uani 0.554(3) 1 d P D 1
F5 F -0.4162(8) 0.1375(7) 0.5197(5) 0.0577(19) Uani 0.554(3) 1 d PD D 1
S2A S -0.2766(3) 0.3453(3) 0.6182(2) 0.0616(11) Uani 0.446(3) 1 d PD D 2
C51A C -0.3394(13) 0.2256(12) 0.5219(10) 0.044(4) Uani 0.446(3) 1 d PD D 2
O4A O -0.3842(8) 0.4038(7) 0.6129(7) 0.0749(10) Uani 0.446(3) 1 d PD D 2
O6A O -0.2811(11) 0.3053(8) 0.6983(6) 0.0749(10) Uani 0.446(3) 1 d PD D 2
O5A O -0.1377(7) 0.3862(7) 0.5999(7) 0.0749(10) Uani 0.446(3) 1 d PD D 2
F4A F -0.2406(13) 0.1690(12) 0.5117(11) 0.057(3) Uani 0.446(3) 1 d PD D 2
F5A F -0.4586(10) 0.1655(8) 0.5358(8) 0.062(3) Uani 0.446(3) 1 d PD D 2
F6A F -0.3645(10) 0.2414(7) 0.4399(6) 0.052(2) Uani 0.446(3) 1 d PD D 2
S1 S 0.29165(16) 0.13518(16) 0.14404(12) 0.0421(4) Uani 0.743(3) 1 d PD E 1
O1 O 0.2227(5) 0.0247(4) 0.1169(3) 0.0564(7) Uani 0.743(3) 1 d PD E 1
O2 O 0.3012(8) 0.1833(4) 0.0697(4) 0.0564(7) Uani 0.743(3) 1 d PD E 1
O3 O 0.2550(5) 0.1990(4) 0.2295(3) 0.0564(7) Uani 0.743(3) 1 d PD E 1
S1A S 0.3197(4) 0.2010(4) 0.1797(3) 0.0403(12) Uani 0.257(3) 1 d PD E 2
O3A O 0.3248(14) 0.2913(10) 0.2571(8) 0.0564(7) Uani 0.257(3) 1 d PD E 2
O1A O 0.2222(13) 0.1068(10) 0.1848(9) 0.0564(7) Uani 0.257(3) 1 d PD E 2
O2A O 0.309(2) 0.2130(14) 0.0866(9) 0.0564(7) Uani 0.257(3) 1 d PD E 2
O7 O 0.0000 0.5000 0.5000 0.131(3) Uiso 1 2 d S . .
O8 O 0.2707(9) 0.4623(7) 0.4011(6) 0.102(3) Uiso 0.603(10) 1 d P . .
O8A O 0.019(2) -0.0260(15) 0.0457(13) 0.154(8) Uiso 0.397(10) 1 d P . .
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'
F F 0.0171 0.0103 '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'
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
N2 C4 C3 125.1(5) . .
N2 C4 C5 121.1(3) . .
C3 C4 C5 112.6(5) . .
N2 C4 C3A 122.1(5) . .
C3 C4 C3A 25.9(4) . .
C5 C4 C3A 114.7(5) . .
C6 C5 C4 121.9(4) . .
N1 C6 C5 123.0(5) . .
N1 C6 N1A 24.9(3) . .
C5 C6 N1A 119.1(6) . .
N2 C7 C8 108.2(3) . .
N3 C8 C7 109.5(3) . .
N4 C9 C10 122.4(4) . .
C9 C10 C11 120.9(4) . .
N3 C11 C12 122.0(4) . .
N3 C11 C10 123.7(4) . .
C12 C11 C10 114.4(4) . .
C13 C12 C11 121.4(4) . .
C12 C13 N4 122.1(5) . .
N5 C16 C17 123.0(4) . .
C16 C17 C18 120.5(4) . .
N6 C18 C19 121.0(3) . .
N6 C18 C17 124.4(3) . .
C19 C18 C17 114.7(3) . .
C20 C19 C18 121.3(4) . .
C19 C20 N5 121.9(4) . .
C24 C23 N8 122.2(3) . .
C23 C24 C25 121.6(3) . .
N7 C25 C24 121.4(3) . .
N7 C25 C26 124.7(3) . .
C24 C25 C26 113.9(3) . .
C27 C26 C25 121.5(3) . .
C26 C27 N8 122.3(3) . .
F3 C50 F1 107.3(4) . .
F3 C50 F2 105.6(4) . .
F1 C50 F2 108.2(5) . .
F3 C50 S1 108.5(4) . .
F1 C50 S1 111.6(3) . .
F2 C50 S1 115.2(4) . .
F3 C50 S1A 129.2(4) . .
F1 C50 S1A 113.0(4) . .
F2 C50 S1A 90.1(4) . .
S1 C50 S1A 27.37(16) . .
C4 N2 C7 123.0(3) . .
C4 N2 Pd2 129.7(3) . .
C7 N2 Pd2 106.4(2) . .
C11 N3 C8 116.3(3) . .
C11 N3 Pd2 129.8(3) . .
C8 N3 Pd2 112.7(3) . .
C9 N4 C13 118.7(4) . .
C9 N4 C14 121.1(4) . .
C13 N4 C14 120.2(5) . .
C16 N5 C20 118.5(3) . .
C16 N5 C15 120.3(4) . .
C20 N5 C15 121.1(4) . .
C18 N6 C21 124.2(4) . .
C18 N6 C21A 112.5(7) . .
C21 N6 C21A 24.8(5) . .
C18 N6 Pd1 129.4(2) . .
C21 N6 Pd1 106.1(3) . .
C21A N6 Pd1 110.9(5) . .
C25 N7 C22 113.6(4) . .
C25 N7 C22A 125.0(5) . .
C22 N7 C22A 28.6(5) . .
C25 N7 Pd1 131.0(2) . .
C22 N7 Pd1 111.3(3) . .
C22A N7 Pd1 103.9(5) . .
C23 N8 C27 118.4(3) . .
C23 N8 C28 120.9(3) . .
C27 N8 C28 120.7(3) . .
N6 Pd1 N6 180.000(1) 2_567 .
N6 Pd1 N7 101.10(12) 2_567 .
N6 Pd1 N7 78.90(12) . .
N6 Pd1 N7 78.90(12) 2_567 2_567
N6 Pd1 N7 101.10(12) . 2_567
N7 Pd1 N7 180.00(16) . 2_567
N2 Pd2 N2 180.0 2_556 .
N2 Pd2 N3 101.69(13) 2_556 .
N2 Pd2 N3 78.31(13) . .
N2 Pd2 N3 78.31(13) 2_556 2_556
N2 Pd2 N3 101.69(13) . 2_556
N3 Pd2 N3 180.000(1) . 2_556
N6 C21 C22 104.3(8) . .
N7 C22 C21 109.3(6) . .
N7 C22A C21A 99.3(12) . .
C22A C21A N6 108.4(12) . .
C6 N1 C2 116.7(7) . .
C6 N1 C1 122.3(9) . .
C2 N1 C1 120.7(9) . .
C3 C2 N1 122.6(7) . .
C2 C3 C4 122.2(7) . .
C2A N1A C6 119.9(9) . .
C2A N1A C1A 119.8(11) . .
C6 N1A C1A 120.1(10) . .
N1A C2A C3A 123.0(10) . .
C2A C3A C4 119.0(10) . .
O5 S2 O6 119.2(5) . .
O5 S2 O4 109.7(5) . .
O6 S2 O4 114.4(5) . .
O5 S2 C51 105.3(5) . .
O6 S2 C51 103.6(5) . .
O4 S2 C51 102.5(5) . .
F5 C51 F4 107.8(10) . .
F5 C51 F6 107.9(10) . .
F4 C51 F6 110.2(10) . .
F5 C51 S2 111.0(8) . .
F4 C51 S2 110.2(9) . .
F6 C51 S2 109.7(9) . .
O5A S2A O4A 117.8(6) . .
O5A S2A O6A 115.3(6) . .
O4A S2A O6A 112.4(6) . .
O5A S2A C51A 103.1(6) . .
O4A S2A C51A 104.0(6) . .
O6A S2A C51A 101.5(6) . .
F6A C51A F5A 107.8(11) . .
F6A C51A F4A 105.6(13) . .
F5A C51A F4A 107.1(12) . .
F6A C51A S2A 113.7(10) . .
F5A C51A S2A 111.9(11) . .
F4A C51A S2A 110.3(10) . .
O1 S1 O3 115.6(3) . .
O1 S1 O2 116.4(3) . .
O3 S1 O2 114.2(3) . .
O1 S1 C50 104.5(3) . .
O3 S1 C50 101.4(3) . .
O2 S1 C50 101.7(3) . .
O3A S1A O1A 113.4(8) . .
O3A S1A O2A 117.5(9) . .
O1A S1A O2A 112.8(10) . .
O3A S1A C50 116.0(6) . .
O1A S1A C50 93.1(6) . .
O2A S1A C50 100.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C4 N2 1.309(5) .
C4 C3 1.377(9) .
C4 C5 1.427(5) .
C4 C3A 1.529(13) .
C5 C6 1.347(6) .
C6 N1 1.292(9) .
C6 N1A 1.471(13) .
C7 N2 1.453(5) .
C7 C8 1.504(6) .
C8 N3 1.475(5) .
C9 N4 1.351(6) .
C9 C10 1.351(6) .
C10 C11 1.443(5) .
C11 N3 1.320(5) .
C11 C12 1.430(6) .
C12 C13 1.346(6) .
C13 N4 1.367(6) .
C14 N4 1.469(6) .
C15 N5 1.473(5) .
C16 N5 1.344(6) .
C16 C17 1.356(6) .
C17 C18 1.431(5) .
C18 N6 1.326(4) .
C18 C19 1.426(5) .
C19 C20 1.354(5) .
C20 N5 1.360(5) .
C23 C24 1.354(5) .
C23 N8 1.359(5) .
C24 C25 1.430(5) .
C25 N7 1.316(4) .
C25 C26 1.441(5) .
C26 C27 1.347(5) .
C27 N8 1.360(5) .
C28 N8 1.483(5) .
C50 F3 1.311(6) .
C50 F1 1.335(5) .
C50 F2 1.339(6) .
C50 S1 1.829(5) .
C50 S1A 1.885(7) .
N2 Pd2 2.023(3) .
N3 Pd2 2.043(3) .
N6 C21 1.444(8) .
N6 C21A 1.545(14) .
N6 Pd1 2.026(3) .
N7 C22 1.501(6) .
N7 C22A 1.514(11) .
N7 Pd1 2.039(3) .
Pd1 N6 2.026(3) 2_567
Pd1 N7 2.039(3) 2_567
Pd2 N2 2.023(3) 2_556
Pd2 N3 2.043(3) 2_556
C21 C22 1.510(13) .
C22A C21A 1.52(2) .
N1 C2 1.370(11) .
N1 C1 1.458(14) .
C2 C3 1.348(11) .
N1A C2A 1.342(15) .
N1A C1A 1.502(17) .
C2A C3A 1.358(15) .
S2 O5 1.411(6) .
S2 O6 1.427(6) .
S2 O4 1.465(6) .
S2 C51 1.855(14) .
C51 F5 1.325(11) .
C51 F4 1.332(9) .
C51 F6 1.332(12) .
S2A O5A 1.413(6) .
S2A O4A 1.443(7) .
S2A O6A 1.454(7) .
S2A C51A 1.805(16) .
C51A F6A 1.322(12) .
C51A F5A 1.331(12) .
C51A F4A 1.334(11) .
S1 O1 1.443(5) .
S1 O3 1.443(5) .
S1 O2 1.446(5) .
S1A O3A 1.423(11) .
S1A O1A 1.452(11) .
S1A O2A 1.451(12) .
O8A O8A 1.77(4) 2
