#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:18:01 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705592.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_7705592
loop_
_publ_author_name
'Bernd, Marco A.'
'Bauer, Elisabeth B.'
'Oberkofler, Jens'
'Bauer, Andreas'
'Reich, Robert M.'
'Kühn, Fritz E'
_publ_section_title
;
 Macrocyclic NHC complexes of group 10 elements with enlarged aromaticity
 for biological studies.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14106
_journal_page_last               14114
_journal_paper_doi               10.1039/d0dt02598d
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C32 H24 N8 Pd, 2(C F3 O3 S), C2 H6 O S'
_chemical_formula_sum            'C36 H30 F6 N8 O7 Pd S3'
_chemical_formula_weight         1003.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.674(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3811(14)
_cell_length_b                   14.4850(12)
_cell_length_c                   16.7476(13)
_cell_measurement_reflns_used    9077
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.6749
_cell_measurement_theta_min      2.6743
_cell_volume                     3767.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            114167
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0378
_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)+(0.0118P)²+15.0882P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                6121
_reflns_number_total             6898
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d0dt02598d2.cif
_cod_data_source_block           berma12_0ma
_cod_depositor_comments
'Adding full bibliography for 7705591--7705593.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705592
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+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 0.56063(2) 0.09866(2) 0.74182(2) 0.01225(8) Uani 1 1 d . . . . .
O1 O 0.77370(17) 0.45783(19) 0.69791(18) 0.0272(6) Uani 1 1 d . . . . .
S1 S 0.78868(6) 0.36617(7) 0.73641(6) 0.01840(19) Uani 1 1 d . . . . .
F1 F 0.95035(14) 0.40093(18) 0.78163(17) 0.0358(6) Uani 1 1 d . . . . .
N1 N 0.75209(17) 0.1057(2) 0.81170(18) 0.0146(6) Uani 1 1 d . . . . .
C1 C 0.6839(2) 0.1099(2) 0.8299(2) 0.0148(7) Uani 1 1 d . . . . .
N2 N 0.71636(18) 0.1217(2) 0.91904(19) 0.0151(6) Uani 1 1 d . . . . .
O2 O 0.74340(18) 0.3456(2) 0.78773(18) 0.0354(7) Uani 1 1 d . . . . .
S2 S 0.31882(6) 0.30941(7) 0.73757(6) 0.0202(2) Uani 1 1 d . . . . .
F2 F 0.93214(17) 0.28869(18) 0.85395(17) 0.0405(6) Uani 1 1 d . . . . .
C2 C 0.8294(2) 0.1114(2) 0.8904(2) 0.0163(7) Uani 1 1 d . . . . .
N3 N 0.57923(18) 0.1183(2) 0.92830(19) 0.0146(6) Uani 1 1 d . . . . .
O3 O 0.78696(17) 0.29346(19) 0.67654(17) 0.0246(6) Uani 1 1 d . . . . .
F3 F 0.91322(16) 0.42752(19) 0.88611(16) 0.0417(7) Uani 1 1 d . . . . .
C3 C 0.9146(2) 0.1038(3) 0.9049(2) 0.0202(8) Uani 1 1 d . . . . .
H3 H 0.9297 0.0949 0.8575 0.024 Uiso 1 1 calc R U . . .
N4 N 0.44796(18) 0.0868(2) 0.83387(18) 0.0143(6) Uani 1 1 d . . . . .
O4 O 0.37852(17) 0.2875(2) 0.70317(19) 0.0291(6) Uani 1 1 d . . . . .
F4 F 0.24154(15) 0.41879(16) 0.59865(15) 0.0302(5) Uani 1 1 d . . . . .
C4 C 0.9755(2) 0.1101(3) 0.9932(3) 0.0267(9) Uani 1 1 d . . . . .
H4 H 1.0347 0.1059 1.0070 0.032 Uiso 1 1 calc R U . . .
N5 N 0.37001(17) 0.0782(2) 0.67145(18) 0.0144(6) Uani 1 1 d . . . . .
O5 O 0.34133(17) 0.3895(2) 0.79538(17) 0.0270(6) Uani 1 1 d . . . . .
F5 F 0.18774(16) 0.28255(17) 0.57975(16) 0.0366(6) Uani 1 1 d . . . . .
C5 C 0.9532(2) 0.1224(3) 1.0624(3) 0.0280(9) Uani 1 1 d . . . . .
H5 H 0.9976 0.1261 1.1220 0.034 Uiso 1 1 calc R U . . .
N6 N 0.40264(18) 0.1107(2) 0.56447(18) 0.0145(6) Uani 1 1 d . . . . .
O6 O 0.28640(19) 0.2322(2) 0.76734(19) 0.0334(7) Uani 1 1 d . . . . .
F6 F 0.16379(14) 0.37964(18) 0.66363(16) 0.0326(6) Uani 1 1 d . . . . .
C6 C 0.8683(2) 0.1294(3) 1.0472(2) 0.0229(8) Uani 1 1 d . . . . .
H6 H 0.8532 0.1387 1.0945 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8067(2) 0.1222(2) 0.9591(2) 0.0168(7) Uani 1 1 d . . . . .
N7 N 0.53906(18) 0.1197(2) 0.55401(18) 0.0143(6) Uani 1 1 d . . . . .
C8 C 0.6722(2) 0.1325(3) 0.9746(2) 0.0164(7) Uani 1 1 d . . . . .
H8A H 0.6835 0.1955 1.0003 0.020 Uiso 1 1 calc R U . . .
H8B H 0.6971 0.0882 1.0249 0.020 Uiso 1 1 calc R U . . .
N8 N 0.67288(17) 0.1077(2) 0.64942(18) 0.0143(6) Uani 1 1 d . . . . .
C9 C 0.5286(2) 0.0969(2) 0.8416(2) 0.0141(7) Uani 1 1 d . . . . .
C10 C 0.5312(2) 0.1223(2) 0.9766(2) 0.0155(7) Uani 1 1 d . . . . .
C11 C 0.5536(2) 0.1430(3) 1.0650(2) 0.0181(7) Uani 1 1 d . . . . .
H11 H 0.6111 0.1582 1.1061 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4882(2) 0.1404(3) 1.0905(2) 0.0204(8) Uani 1 1 d . . . . .
H12 H 0.5010 0.1545 1.1506 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4031(2) 0.1175(3) 1.0298(2) 0.0196(8) Uani 1 1 d . . . . .
H13 H 0.3602 0.1154 1.0502 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3805(2) 0.0980(3) 0.9411(2) 0.0183(7) Uani 1 1 d . . . . .
H14 H 0.3229 0.0834 0.8998 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4465(2) 0.1010(2) 0.9157(2) 0.0149(7) Uani 1 1 d . . . . .
C16 C 0.3743(2) 0.0476(3) 0.7562(2) 0.0167(7) Uani 1 1 d . . . . .
H16A H 0.3784 -0.0206 0.7593 0.020 Uiso 1 1 calc R U . . .
H16B H 0.3205 0.0654 0.7587 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4367(2) 0.0939(2) 0.6531(2) 0.0137(7) Uani 1 1 d . . . . .
C18 C 0.2919(2) 0.0841(2) 0.5941(2) 0.0166(7) Uani 1 1 d . . . . .
C19 C 0.2075(2) 0.0691(3) 0.5786(2) 0.0199(8) Uani 1 1 d . . . . .
H19 H 0.1934 0.0533 0.6255 0.024 Uiso 1 1 calc R U . . .
C20 C 0.1449(2) 0.0782(3) 0.4909(3) 0.0239(8) Uani 1 1 d . . . . .
H20 H 0.0863 0.0682 0.4773 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1658(2) 0.1018(3) 0.4222(3) 0.0236(8) Uani 1 1 d . . . . .
H21 H 0.1208 0.1074 0.3631 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2505(2) 0.1173(3) 0.4373(2) 0.0209(8) Uani 1 1 d . . . . .
H22 H 0.2648 0.1344 0.3908 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3125(2) 0.1060(2) 0.5253(2) 0.0171(7) Uani 1 1 d . . . . .
C24 C 0.4460(2) 0.1366(3) 0.5111(2) 0.0161(7) Uani 1 1 d . . . . .
H24A H 0.4359 0.2031 0.4965 0.019 Uiso 1 1 calc R U . . .
H24B H 0.4197 0.1019 0.4542 0.019 Uiso 1 1 calc R U . . .
C25 C 0.5926(2) 0.1082(2) 0.6423(2) 0.0145(7) Uani 1 1 d . . . . .
C32 C 0.7530(2) 0.0838(3) 0.7275(2) 0.0165(7) Uani 1 1 d . . . . .
H32A H 0.7638 0.0169 0.7260 0.020 Uiso 1 1 calc R U . . .
H32B H 0.8011 0.1174 0.7242 0.020 Uiso 1 1 calc R U . . .
C31 C 0.6722(2) 0.1195(2) 0.5661(2) 0.0162(7) Uani 1 1 d . . . . .
C30 C 0.7385(2) 0.1239(2) 0.5418(2) 0.0170(7) Uani 1 1 d . . . . .
H30 H 0.7971 0.1169 0.5841 0.020 Uiso 1 1 calc R U . . .
C29 C 0.7139(2) 0.1391(2) 0.4516(2) 0.0180(7) Uani 1 1 d . . . . .
H29 H 0.7569 0.1434 0.4315 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6272(2) 0.1482(2) 0.3898(2) 0.0182(7) Uani 1 1 d . . . . .
H28 H 0.6132 0.1588 0.3288 0.022 Uiso 1 1 calc R U . . .
C27 C 0.5611(2) 0.1423(2) 0.4143(2) 0.0174(7) Uani 1 1 d . . . . .
H27 H 0.5023 0.1479 0.3720 0.021 Uiso 1 1 calc R U . . .
C26 C 0.5860(2) 0.1276(2) 0.5048(2) 0.0149(7) Uani 1 1 d . . . . .
C34 C 0.2231(2) 0.3490(3) 0.6396(2) 0.0213(8) Uani 1 1 d . . . . .
C33 C 0.9018(2) 0.3709(3) 0.8187(2) 0.0226(8) Uani 1 1 d . . . . .
S3A S 1.0002(5) 0.1795(7) 0.7176(5) 0.0302(10) Uani 0.68(3) 1 d D U P A 1
O7A O 0.9381(8) 0.1085(15) 0.7198(10) 0.033(2) Uani 0.68(3) 1 d D U P A 1
C34A C 1.0204(11) 0.1501(8) 0.6249(10) 0.049(3) Uani 0.68(3) 1 d D U P A 1
H34A H 0.9668 0.1550 0.5693 0.074 Uiso 0.68(3) 1 calc R U P A 1
H34B H 1.0422 0.0868 0.6319 0.074 Uiso 0.68(3) 1 calc R U P A 1
H34C H 1.0633 0.1926 0.6226 0.074 Uiso 0.68(3) 1 calc R U P A 1
C35A C 1.1036(7) 0.1474(10) 0.8038(11) 0.050(3) Uani 0.68(3) 1 d D U P A 1
H35A H 1.1171 0.0841 0.7935 0.076 Uiso 0.68(3) 1 calc R U P A 1
H35B H 1.1030 0.1508 0.8620 0.076 Uiso 0.68(3) 1 calc R U P A 1
H35C H 1.1474 0.1896 0.8032 0.076 Uiso 0.68(3) 1 calc R U P A 1
S3B S 1.0132(12) 0.1788(16) 0.7352(13) 0.043(3) Uani 0.32(3) 1 d D U P A 2
O7B O 0.9431(18) 0.109(3) 0.717(2) 0.035(5) Uani 0.32(3) 1 d D U P A 2
C34B C 1.0600(19) 0.1487(18) 0.663(2) 0.051(4) Uani 0.32(3) 1 d D U P A 2
H34D H 1.0659 0.0814 0.6621 0.076 Uiso 0.32(3) 1 calc R U P A 2
H34E H 1.1169 0.1774 0.6847 0.076 Uiso 0.32(3) 1 calc R U P A 2
H34F H 1.0228 0.1707 0.6023 0.076 Uiso 0.32(3) 1 calc R U P A 2
C35B C 1.1019(14) 0.143(3) 0.8374(16) 0.051(5) Uani 0.32(3) 1 d D U P A 2
H35D H 1.1143 0.0774 0.8330 0.076 Uiso 0.32(3) 1 calc R U P A 2
H35E H 1.0872 0.1510 0.8870 0.076 Uiso 0.32(3) 1 calc R U P A 2
H35F H 1.1527 0.1799 0.8482 0.076 Uiso 0.32(3) 1 calc R U P A 2
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'
S S 0.1246 0.1234 ' 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
C25 Pd1 C9 176.74(14) . . ?
C25 Pd1 C1 90.13(14) . . ?
C9 Pd1 C1 89.55(14) . . ?
C25 Pd1 C17 89.58(14) . . ?
C9 Pd1 C17 90.59(14) . . ?
C1 Pd1 C17 177.29(14) . . ?
O2 S1 O3 114.76(19) . . ?
O2 S1 O1 114.86(19) . . ?
O3 S1 O1 114.56(16) . . ?
O2 S1 C33 104.50(17) . . ?
O3 S1 C33 103.33(17) . . ?
O1 S1 C33 102.66(17) . . ?
C1 N1 C2 110.7(3) . . ?
C1 N1 C32 128.4(3) . . ?
C2 N1 C32 120.2(3) . . ?
N2 C1 N1 106.3(3) . . ?
N2 C1 Pd1 127.4(3) . . ?
N1 C1 Pd1 126.3(2) . . ?
C1 N2 C7 110.6(3) . . ?
C1 N2 C8 129.9(3) . . ?
C7 N2 C8 119.5(3) . . ?
O4 S2 O6 115.79(18) . . ?
O4 S2 O5 114.82(17) . . ?
O6 S2 O5 114.95(18) . . ?
O4 S2 C34 103.92(17) . . ?
O6 S2 C34 102.42(17) . . ?
O5 S2 C34 102.28(16) . . ?
C7 C2 C3 122.9(3) . . ?
C7 C2 N1 106.1(3) . . ?
C3 C2 N1 130.9(3) . . ?
C9 N3 C10 111.1(3) . . ?
C9 N3 C8 129.4(3) . . ?
C10 N3 C8 119.5(3) . . ?
C4 C3 C2 115.1(3) . . ?
C4 C3 H3 122.4 . . ?
C2 C3 H3 122.4 . . ?
C9 N4 C15 111.3(3) . . ?
C9 N4 C16 125.4(3) . . ?
C15 N4 C16 122.2(3) . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C17 N5 C18 110.9(3) . . ?
C17 N5 C16 127.0(3) . . ?
C18 N5 C16 121.7(3) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C17 N6 C23 110.6(3) . . ?
C17 N6 C24 129.0(3) . . ?
C23 N6 C24 120.3(3) . . ?
C5 C6 C7 116.2(3) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 H6 121.9 . . ?
C2 C7 C6 121.5(3) . . ?
C2 C7 N2 106.1(3) . . ?
C6 C7 N2 132.4(3) . . ?
C25 N7 C26 110.8(3) . . ?
C25 N7 C24 128.3(3) . . ?
C26 N7 C24 120.3(3) . . ?
N2 C8 N3 114.9(3) . . ?
N2 C8 H8A 108.6 . . ?
N3 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
N3 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C25 N8 C31 111.5(3) . . ?
C25 N8 C32 127.9(3) . . ?
C31 N8 C32 119.9(3) . . ?
N3 C9 N4 105.9(3) . . ?
N3 C9 Pd1 127.4(2) . . ?
N4 C9 Pd1 126.1(2) . . ?
C11 C10 C15 121.8(3) . . ?
C11 C10 N3 132.2(3) . . ?
C15 C10 N3 106.0(3) . . ?
C12 C11 C10 116.6(3) . . ?
C12 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 116.4(3) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
C14 C15 N4 132.5(3) . . ?
C14 C15 C10 121.8(3) . . ?
N4 C15 C10 105.7(3) . . ?
N5 C16 N4 112.9(3) . . ?
N5 C16 H16A 109.0 . . ?
N4 C16 H16A 109.0 . . ?
N5 C16 H16B 109.0 . . ?
N4 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N5 C17 N6 106.5(3) . . ?
N5 C17 Pd1 126.0(2) . . ?
N6 C17 Pd1 127.4(2) . . ?
C19 C18 C23 121.7(3) . . ?
C19 C18 N5 132.1(3) . . ?
C23 C18 N5 106.1(3) . . ?
C20 C19 C18 116.4(3) . . ?
C20 C19 H19 121.8 . . ?
C18 C19 H19 121.8 . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 122.3(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 115.1(3) . . ?
C23 C22 H22 122.4 . . ?
C21 C22 H22 122.4 . . ?
C18 C23 C22 122.7(3) . . ?
C18 C23 N6 105.9(3) . . ?
C22 C23 N6 131.3(3) . . ?
N6 C24 N7 114.7(3) . . ?
N6 C24 H24A 108.6 . . ?
N7 C24 H24A 108.6 . . ?
N6 C24 H24B 108.6 . . ?
N7 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N8 C25 N7 105.9(3) . . ?
N8 C25 Pd1 126.6(2) . . ?
N7 C25 Pd1 127.5(2) . . ?
N1 C32 N8 113.3(3) . . ?
N1 C32 H32A 108.9 . . ?
N8 C32 H32A 108.9 . . ?
N1 C32 H32B 108.9 . . ?
N8 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C30 C31 C26 122.8(3) . . ?
C30 C31 N8 131.5(3) . . ?
C26 C31 N8 105.7(3) . . ?
C31 C30 C29 115.9(3) . . ?
C31 C30 H30 122.1 . . ?
C29 C30 H30 122.1 . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C27 C28 C29 122.4(3) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C27 C26 115.9(3) . . ?
C28 C27 H27 122.0 . . ?
C26 C27 H27 122.0 . . ?
C31 C26 C27 121.5(3) . . ?
C31 C26 N7 106.1(3) . . ?
C27 C26 N7 132.4(3) . . ?
F5 C34 F4 107.3(3) . . ?
F5 C34 F6 108.0(3) . . ?
F4 C34 F6 107.3(3) . . ?
F5 C34 S2 112.2(3) . . ?
F4 C34 S2 111.5(3) . . ?
F6 C34 S2 110.3(3) . . ?
F1 C33 F2 107.1(3) . . ?
F1 C33 F3 108.1(3) . . ?
F2 C33 F3 107.2(3) . . ?
F1 C33 S1 110.8(3) . . ?
F2 C33 S1 112.3(3) . . ?
F3 C33 S1 111.2(3) . . ?
O7A S3A C35A 106.0(5) . . ?
O7A S3A C34A 106.3(5) . . ?
C35A S3A C34A 97.0(5) . . ?
S3A C34A H34A 109.5 . . ?
S3A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
S3A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
S3A C35A H35A 109.5 . . ?
S3A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
S3A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
O7B S3B C34B 106.0(10) . . ?
O7B S3B C35B 105.5(10) . . ?
C34B S3B C35B 96.7(9) . . ?
S3B C34B H34D 109.5 . . ?
S3B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
S3B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
S3B C35B H35D 109.5 . . ?
S3B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
S3B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
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 C25 1.985(3) . ?
Pd1 C9 1.985(3) . ?
Pd1 C1 1.988(3) . ?
Pd1 C17 1.995(3) . ?
O1 S1 1.448(3) . ?
S1 O2 1.433(3) . ?
S1 O3 1.445(3) . ?
S1 C33 1.827(4) . ?
F1 C33 1.325(5) . ?
N1 C1 1.352(4) . ?
N1 C2 1.400(4) . ?
N1 C32 1.452(4) . ?
C1 N2 1.349(4) . ?
N2 C7 1.404(4) . ?
N2 C8 1.457(4) . ?
S2 O4 1.430(3) . ?
S2 O6 1.439(3) . ?
S2 O5 1.448(3) . ?
S2 C34 1.827(4) . ?
F2 C33 1.328(5) . ?
C2 C7 1.382(5) . ?
C2 C3 1.392(5) . ?
N3 C9 1.353(4) . ?
N3 C10 1.400(4) . ?
N3 C8 1.459(4) . ?
F3 C33 1.337(4) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
N4 C9 1.357(4) . ?
N4 C15 1.397(4) . ?
N4 C16 1.469(4) . ?
F4 C34 1.338(4) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
N5 C17 1.346(4) . ?
N5 C18 1.397(4) . ?
N5 C16 1.457(4) . ?
F5 C34 1.325(4) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
N6 C17 1.350(4) . ?
N6 C23 1.402(4) . ?
N6 C24 1.453(4) . ?
F6 C34 1.340(4) . ?
C6 C7 1.384(5) . ?
C6 H6 0.9500 . ?
N7 C25 1.359(4) . ?
N7 C26 1.401(4) . ?
N7 C24 1.466(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N8 C25 1.345(4) . ?
N8 C31 1.401(4) . ?
N8 C32 1.461(4) . ?
C10 C11 1.385(5) . ?
C10 C15 1.397(5) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.387(5) . ?
C18 C23 1.388(5) . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 C30 1.385(5) . ?
C31 C26 1.390(5) . ?
C30 C29 1.389(5) . ?
C30 H30 0.9500 . ?
C29 C28 1.400(5) . ?
C29 H29 0.9500 . ?
C28 C27 1.386(5) . ?
C28 H28 0.9500 . ?
C27 C26 1.392(5) . ?
C27 H27 0.9500 . ?
S3A O7A 1.503(6) . ?
S3A C35A 1.789(8) . ?
S3A C34A 1.790(6) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
S3B O7B 1.503(8) . ?
S3B C34B 1.789(10) . ?
S3B C35B 1.793(10) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 2.3(4) . . . . ?
C32 N1 C1 N2 172.7(3) . . . . ?
C2 N1 C1 Pd1 -176.8(2) . . . . ?
C32 N1 C1 Pd1 -6.4(5) . . . . ?
N1 C1 N2 C7 -1.9(4) . . . . ?
Pd1 C1 N2 C7 177.2(3) . . . . ?
N1 C1 N2 C8 178.6(3) . . . . ?
Pd1 C1 N2 C8 -2.4(5) . . . . ?
C1 N1 C2 C7 -1.8(4) . . . . ?
C32 N1 C2 C7 -173.1(3) . . . . ?
C1 N1 C2 C3 175.1(4) . . . . ?
C32 N1 C2 C3 3.7(6) . . . . ?
C7 C2 C3 C4 -1.5(6) . . . . ?
N1 C2 C3 C4 -177.9(4) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C3 C2 C7 C6 2.3(6) . . . . ?
N1 C2 C7 C6 179.5(3) . . . . ?
C3 C2 C7 N2 -176.6(3) . . . . ?
N1 C2 C7 N2 0.6(4) . . . . ?
C5 C6 C7 C2 -1.9(6) . . . . ?
C5 C6 C7 N2 176.7(4) . . . . ?
C1 N2 C7 C2 0.8(4) . . . . ?
C8 N2 C7 C2 -179.6(3) . . . . ?
C1 N2 C7 C6 -178.0(4) . . . . ?
C8 N2 C7 C6 1.6(6) . . . . ?
C1 N2 C8 N3 7.6(5) . . . . ?
C7 N2 C8 N3 -171.9(3) . . . . ?
C9 N3 C8 N2 -0.3(5) . . . . ?
C10 N3 C8 N2 176.7(3) . . . . ?
C10 N3 C9 N4 -0.2(4) . . . . ?
C8 N3 C9 N4 176.9(3) . . . . ?
C10 N3 C9 Pd1 171.2(3) . . . . ?
C8 N3 C9 Pd1 -11.6(5) . . . . ?
C15 N4 C9 N3 -0.4(4) . . . . ?
C16 N4 C9 N3 -168.5(3) . . . . ?
C15 N4 C9 Pd1 -172.0(2) . . . . ?
C16 N4 C9 Pd1 20.0(5) . . . . ?
C9 N3 C10 C11 -178.5(4) . . . . ?
C8 N3 C10 C11 4.1(6) . . . . ?
C9 N3 C10 C15 0.7(4) . . . . ?
C8 N3 C10 C15 -176.7(3) . . . . ?
C15 C10 C11 C12 0.8(5) . . . . ?
N3 C10 C11 C12 179.9(4) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C13 C14 C15 N4 -179.1(4) . . . . ?
C13 C14 C15 C10 0.1(5) . . . . ?
C9 N4 C15 C14 -179.8(4) . . . . ?
C16 N4 C15 C14 -11.3(6) . . . . ?
C9 N4 C15 C10 0.9(4) . . . . ?
C16 N4 C15 C10 169.3(3) . . . . ?
C11 C10 C15 C14 -1.0(6) . . . . ?
N3 C10 C15 C14 179.7(3) . . . . ?
C11 C10 C15 N4 178.4(3) . . . . ?
N3 C10 C15 N4 -0.9(4) . . . . ?
C17 N5 C16 N4 36.2(5) . . . . ?
C18 N5 C16 N4 -151.9(3) . . . . ?
C9 N4 C16 N5 -41.2(5) . . . . ?
C15 N4 C16 N5 152.0(3) . . . . ?
C18 N5 C17 N6 0.5(4) . . . . ?
C16 N5 C17 N6 173.1(3) . . . . ?
C18 N5 C17 Pd1 177.1(2) . . . . ?
C16 N5 C17 Pd1 -10.3(5) . . . . ?
C23 N6 C17 N5 0.1(4) . . . . ?
C24 N6 C17 N5 176.3(3) . . . . ?
C23 N6 C17 Pd1 -176.4(3) . . . . ?
C24 N6 C17 Pd1 -0.2(5) . . . . ?
C17 N5 C18 C19 176.3(4) . . . . ?
C16 N5 C18 C19 3.2(6) . . . . ?
C17 N5 C18 C23 -0.9(4) . . . . ?
C16 N5 C18 C23 -174.0(3) . . . . ?
C23 C18 C19 C20 -0.8(5) . . . . ?
N5 C18 C19 C20 -177.6(4) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C19 C18 C23 C22 2.2(6) . . . . ?
N5 C18 C23 C22 179.7(3) . . . . ?
C19 C18 C23 N6 -176.6(3) . . . . ?
N5 C18 C23 N6 0.9(4) . . . . ?
C21 C22 C23 C18 -2.2(6) . . . . ?
C21 C22 C23 N6 176.2(4) . . . . ?
C17 N6 C23 C18 -0.7(4) . . . . ?
C24 N6 C23 C18 -177.2(3) . . . . ?
C17 N6 C23 C22 -179.3(4) . . . . ?
C24 N6 C23 C22 4.1(6) . . . . ?
C17 N6 C24 N7 16.8(5) . . . . ?
C23 N6 C24 N7 -167.3(3) . . . . ?
C25 N7 C24 N6 -20.1(5) . . . . ?
C26 N7 C24 N6 169.8(3) . . . . ?
C31 N8 C25 N7 0.5(4) . . . . ?
C32 N8 C25 N7 -170.0(3) . . . . ?
C31 N8 C25 Pd1 -177.5(2) . . . . ?
C32 N8 C25 Pd1 12.0(5) . . . . ?
C26 N7 C25 N8 -0.7(4) . . . . ?
C24 N7 C25 N8 -171.6(3) . . . . ?
C26 N7 C25 Pd1 177.3(2) . . . . ?
C24 N7 C25 Pd1 6.4(5) . . . . ?
C1 N1 C32 N8 28.0(5) . . . . ?
C2 N1 C32 N8 -162.3(3) . . . . ?
C25 N8 C32 N1 -31.0(5) . . . . ?
C31 N8 C32 N1 159.2(3) . . . . ?
C25 N8 C31 C30 179.6(4) . . . . ?
C32 N8 C31 C30 -9.1(6) . . . . ?
C25 N8 C31 C26 -0.1(4) . . . . ?
C32 N8 C31 C26 171.3(3) . . . . ?
C26 C31 C30 C29 1.4(5) . . . . ?
N8 C31 C30 C29 -178.2(4) . . . . ?
C31 C30 C29 C28 -0.7(5) . . . . ?
C30 C29 C28 C27 -0.3(6) . . . . ?
C29 C28 C27 C26 0.6(5) . . . . ?
C30 C31 C26 C27 -1.1(6) . . . . ?
N8 C31 C26 C27 178.6(3) . . . . ?
C30 C31 C26 N7 180.0(3) . . . . ?
N8 C31 C26 N7 -0.3(4) . . . . ?
C28 C27 C26 C31 0.1(5) . . . . ?
C28 C27 C26 N7 178.6(4) . . . . ?
C25 N7 C26 C31 0.6(4) . . . . ?
C24 N7 C26 C31 172.4(3) . . . . ?
C25 N7 C26 C27 -178.1(4) . . . . ?
C24 N7 C26 C27 -6.3(6) . . . . ?
O4 S2 C34 F5 64.8(3) . . . . ?
O6 S2 C34 F5 -56.1(3) . . . . ?
O5 S2 C34 F5 -175.4(3) . . . . ?
O4 S2 C34 F4 -55.6(3) . . . . ?
O6 S2 C34 F4 -176.5(3) . . . . ?
O5 S2 C34 F4 64.2(3) . . . . ?
O4 S2 C34 F6 -174.7(3) . . . . ?
O6 S2 C34 F6 64.4(3) . . . . ?
O5 S2 C34 F6 -54.9(3) . . . . ?
O2 S1 C33 F1 -172.1(3) . . . . ?
O3 S1 C33 F1 67.5(3) . . . . ?
O1 S1 C33 F1 -51.9(3) . . . . ?
O2 S1 C33 F2 68.2(3) . . . . ?
O3 S1 C33 F2 -52.2(3) . . . . ?
O1 S1 C33 F2 -171.6(3) . . . . ?
O2 S1 C33 F3 -51.9(3) . . . . ?
O3 S1 C33 F3 -172.3(3) . . . . ?
O1 S1 C33 F3 68.3(3) . . . . ?
