#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:43:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179344 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/41/4324186.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_4324186
loop_
_publ_author_name
'Adam Duong'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Using Pyridinyl-Substituted Diaminotriazines to Bind Pd(II) and Create
 Metallotectons for Engineering Hydrogen-Bonded Crystals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5605
_journal_page_last               5618
_journal_paper_doi               10.1021/ic2003047
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety
'C56 H48 N24 Pd, 5(C2 H6 O S), C H4 O, 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C67 H86 N26 O14 Pd S5'
_chemical_formula_weight         1746.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                95.452(7)
_cell_angle_beta                 91.174(6)
_cell_angle_gamma                108.713(6)
_cell_formula_units_Z            2
_cell_length_a                   11.4019(17)
_cell_length_b                   16.516(2)
_cell_length_c                   24.136(3)
_cell_measurement_reflns_used    2724
_cell_measurement_temperature    150
_cell_measurement_theta_max      45.23
_cell_measurement_theta_min      2.84
_cell_volume                     4279.1(10)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_collection       'APEX2  (Bruker AXS, 1)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.1800
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60316
_diffrn_reflns_theta_full        68.02
_diffrn_reflns_theta_max         68.02
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.500
_exptl_absorpt_correction_T_max  0.7047
_exptl_absorpt_correction_T_min  0.5544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         15194
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                6471
_reflns_number_total             15194
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            COD_Inorg_Chem_50_2011_5605_5618.cif
_cod_data_source_block           adam25
_cod_original_cell_volume        4279.2(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4324186
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
Pd1 Pd 0.81475(5) 0.25342(3) 0.75555(2) 0.04873(16) Uani 1 1 d U . .
N1 N 0.9259(5) 0.3639(3) 0.72868(19) 0.0455(11) Uani 1 1 d U . .
C1 C 0.9097(7) 0.3870(4) 0.6795(3) 0.077(2) Uani 1 1 d U . .
H1 H 0.8495 0.3482 0.6533 0.092 Uiso 1 1 calc R . .
C2 C 0.9781(8) 0.4664(4) 0.6647(3) 0.096(3) Uani 1 1 d U . .
H2 H 0.9580 0.4845 0.6306 0.115 Uiso 1 1 calc R . .
C3 C 1.0757(7) 0.5200(4) 0.6994(3) 0.0567(17) Uani 1 1 d U . .
C4 C 1.0907(6) 0.4944(4) 0.7501(3) 0.0499(15) Uani 1 1 d U . .
H4 H 1.1544 0.5302 0.7760 0.060 Uiso 1 1 calc R . .
C5 C 1.0129(6) 0.4156(4) 0.7647(3) 0.0551(17) Uani 1 1 d U . .
H5 H 1.0227 0.3991 0.8007 0.066 Uiso 1 1 calc R . .
C6 C 1.1516(7) 0.6042(4) 0.6827(3) 0.0583(18) Uani 1 1 d U . .
C7 C 1.1864(7) 0.6163(4) 0.6282(3) 0.078(2) Uani 1 1 d U . .
H7 H 1.1576 0.5695 0.5998 0.094 Uiso 1 1 calc R . .
C8 C 1.2614(7) 0.6944(4) 0.6149(3) 0.076(2) Uani 1 1 d U . .
H8 H 1.2880 0.6995 0.5780 0.092 Uiso 1 1 calc R . .
C9 C 1.2985(7) 0.7643(4) 0.6533(3) 0.0624(17) Uani 1 1 d U . .
C10 C 1.2599(6) 0.7544(4) 0.7072(3) 0.0633(19) Uani 1 1 d U . .
H10 H 1.2813 0.8029 0.7345 0.076 Uiso 1 1 calc R . .
C11 C 1.1909(7) 0.6750(4) 0.7212(3) 0.068(2) Uani 1 1 d U . .
H11 H 1.1698 0.6691 0.7589 0.082 Uiso 1 1 calc R . .
C12 C 1.3582(7) 0.8518(4) 0.6379(3) 0.0697(19) Uani 1 1 d U . .
N2 N 1.4403(5) 0.8542(3) 0.5947(2) 0.0658(14) Uani 1 1 d U . .
C13 C 1.4960(8) 0.9361(5) 0.5838(3) 0.077(2) Uani 1 1 d U . .
N3 N 1.4825(6) 1.0065(4) 0.6077(3) 0.0719(15) Uani 1 1 d U . .
C14 C 1.4023(8) 0.9949(5) 0.6474(3) 0.076(2) Uani 1 1 d U . .
N4 N 1.3387(5) 0.9166(3) 0.6675(2) 0.0681(15) Uani 1 1 d U . .
N5 N 1.5791(6) 0.9481(4) 0.5431(3) 0.0831(18) Uani 1 1 d U . .
H5A H 1.6186 1.0004 0.5349 0.100 Uiso 1 1 calc . . .
H5B H 1.5932 0.9036 0.5251 0.100 Uiso 1 1 calc . . .
N6 N 1.3735(6) 1.0629(3) 0.6729(3) 0.0802(17) Uani 1 1 d U . .
H6A H 1.4083 1.1147 0.6628 0.096 Uiso 1 1 calc . . .
H6B H 1.3202 1.0549 0.6993 0.096 Uiso 1 1 calc . . .
N7 N 0.8824(5) 0.1853(3) 0.7006(2) 0.0558(12) Uani 1 1 d U . .
C15 C 0.9998(7) 0.1903(4) 0.7032(3) 0.0686(19) Uani 1 1 d U . .
H15 H 1.0538 0.2323 0.7300 0.082 Uiso 1 1 calc R . .
C16 C 1.0515(7) 0.1371(4) 0.6688(3) 0.0640(17) Uani 1 1 d U . .
H16 H 1.1368 0.1429 0.6738 0.077 Uiso 1 1 calc R . .
C17 C 0.9767(7) 0.0764(4) 0.6275(3) 0.0611(16) Uani 1 1 d U . .
C18 C 0.8563(7) 0.0755(4) 0.6235(3) 0.0694(19) Uani 1 1 d U . .
H18 H 0.8029 0.0388 0.5943 0.083 Uiso 1 1 calc R . .
C19 C 0.8060(7) 0.1271(4) 0.6612(3) 0.073(2) Uani 1 1 d U . .
H19 H 0.7201 0.1205 0.6585 0.087 Uiso 1 1 calc R . .
C20 C 1.0170(7) 0.0175(4) 0.5924(3) 0.0536(14) Uani 1 1 d U . .
C21 C 1.1372(7) 0.0399(4) 0.5795(3) 0.0599(16) Uani 1 1 d U . .
H21 H 1.1900 0.0969 0.5906 0.072 Uiso 1 1 calc R . .
C22 C 1.1882(7) -0.0191(4) 0.5495(3) 0.0610(17) Uani 1 1 d U . .
H22 H 1.2732 -0.0020 0.5414 0.073 Uiso 1 1 calc R . .
C23 C 1.1106(7) -0.1008(4) 0.5331(3) 0.0566(15) Uani 1 1 d U . .
C24 C 0.9844(7) -0.1232(4) 0.5422(3) 0.072(2) Uani 1 1 d U . .
H24 H 0.9282 -0.1777 0.5278 0.086 Uiso 1 1 calc R . .
C25 C 0.9445(7) -0.0638(4) 0.5726(3) 0.0708(19) Uani 1 1 d U . .
H25 H 0.8593 -0.0805 0.5806 0.085 Uiso 1 1 calc R . .
C26 C 1.1590(7) -0.1702(4) 0.5038(3) 0.0593(16) Uani 1 1 d U . .
N8 N 1.0896(5) -0.2497(3) 0.5061(2) 0.0633(15) Uani 1 1 d U . .
C27 C 1.1395(7) -0.3075(4) 0.4825(3) 0.0642(18) Uani 1 1 d U . .
N9 N 1.2386(6) -0.2910(3) 0.4538(2) 0.0722(16) Uani 1 1 d U . .
C28 C 1.3005(8) -0.2043(5) 0.4542(3) 0.082(2) Uani 1 1 d U . .
N10 N 1.2674(6) -0.1389(3) 0.4795(2) 0.0672(15) Uani 1 1 d U . .
N11 N 1.0785(6) -0.3893(3) 0.4843(2) 0.0782(18) Uani 1 1 d U . .
H11A H 1.1054 -0.4287 0.4668 0.094 Uiso 1 1 calc . . .
H11B H 1.0108 -0.4049 0.5029 0.094 Uiso 1 1 calc . . .
N12 N 1.4033(7) -0.1828(4) 0.4264(4) 0.120(3) Uani 1 1 d U . .
H12A H 1.4460 -0.1283 0.4251 0.145 Uiso 1 1 calc . . .
H12B H 1.4287 -0.2231 0.4093 0.145 Uiso 1 1 calc . . .
N13 N 0.7100(5) 0.1454(3) 0.7842(2) 0.0526(11) Uani 1 1 d U . .
C29 C 0.7547(7) 0.0958(4) 0.8099(3) 0.0625(17) Uani 1 1 d U . .
H29 H 0.8423 0.1118 0.8153 0.075 Uiso 1 1 calc R . .
C30 C 0.6831(6) 0.0204(4) 0.8303(3) 0.0588(16) Uani 1 1 d U . .
H30 H 0.7218 -0.0104 0.8517 0.071 Uiso 1 1 calc R . .
C31 C 0.5582(6) -0.0094(4) 0.8199(2) 0.0439(12) Uani 1 1 d U . .
C32 C 0.5078(6) 0.0404(4) 0.7921(2) 0.0483(13) Uani 1 1 d U . .
H32 H 0.4206 0.0236 0.7851 0.058 Uiso 1 1 calc R . .
C33 C 0.5855(6) 0.1172(4) 0.7736(2) 0.0488(13) Uani 1 1 d U . .
H33 H 0.5492 0.1502 0.7531 0.059 Uiso 1 1 calc R . .
C34 C 0.4780(6) -0.0879(3) 0.8410(2) 0.0451(13) Uani 1 1 d U . .
C35 C 0.5134(6) -0.1623(4) 0.8406(3) 0.0584(17) Uani 1 1 d U . .
H35 H 0.5909 -0.1616 0.8265 0.070 Uiso 1 1 calc R . .
C36 C 0.4409(6) -0.2335(4) 0.8594(3) 0.0529(15) Uani 1 1 d U . .
H36 H 0.4678 -0.2824 0.8583 0.064 Uiso 1 1 calc R . .
C37 C 0.3257(6) -0.2384(4) 0.8809(2) 0.0477(14) Uani 1 1 d U . .
C38 C 0.2834(6) -0.1645(4) 0.8813(3) 0.0534(15) Uani 1 1 d U . .
H38 H 0.2048 -0.1664 0.8946 0.064 Uiso 1 1 calc R . .
C39 C 0.3615(6) -0.0907(4) 0.8616(3) 0.0633(19) Uani 1 1 d U . .
H39 H 0.3362 -0.0412 0.8620 0.076 Uiso 1 1 calc R . .
C40 C 0.2449(6) -0.3186(4) 0.9008(2) 0.0471(14) Uani 1 1 d U . .
N14 N 0.1722(5) -0.3078(3) 0.9418(2) 0.0495(12) Uani 1 1 d U . .
C41 C 0.1039(6) -0.3844(4) 0.9613(3) 0.0455(14) Uani 1 1 d U . .
N15 N 0.1094(5) -0.4618(3) 0.9421(2) 0.0501(12) Uani 1 1 d U . .
C42 C 0.1831(6) -0.4616(4) 0.9008(3) 0.0471(14) Uani 1 1 d U . .
N16 N 0.2529(5) -0.3931(3) 0.8772(2) 0.0478(12) Uani 1 1 d U . .
N17 N 0.0337(5) -0.3783(3) 1.0037(2) 0.0536(13) Uani 1 1 d U . .
H17A H -0.0084 -0.4248 1.0187 0.064 Uiso 1 1 calc . . .
H17B H 0.0292 -0.3279 1.0167 0.064 Uiso 1 1 calc . . .
N18 N 0.1918(5) -0.5370(3) 0.8783(2) 0.0516(13) Uani 1 1 d U . .
H18A H 0.1488 -0.5851 0.8913 0.062 Uiso 1 1 calc . . .
H18B H 0.2406 -0.5381 0.8507 0.062 Uiso 1 1 calc . . .
N19 N 0.7469(5) 0.3264(3) 0.8096(2) 0.0494(10) Uani 1 1 d U . .
C43 C 0.7899(6) 0.3430(4) 0.8631(3) 0.0577(16) Uani 1 1 d U . .
H43 H 0.8456 0.3161 0.8763 0.069 Uiso 1 1 calc R . .
C44 C 0.7507(7) 0.4022(4) 0.9005(3) 0.0608(17) Uani 1 1 d U . .
H44 H 0.7809 0.4138 0.9384 0.073 Uiso 1 1 calc R . .
C45 C 0.6733(6) 0.4402(4) 0.8826(2) 0.0473(13) Uani 1 1 d U . .
C46 C 0.6253(7) 0.4212(4) 0.8282(3) 0.075(2) Uani 1 1 d U . .
H46 H 0.5675 0.4463 0.8148 0.090 Uiso 1 1 calc R . .
C47 C 0.6657(7) 0.3625(4) 0.7931(3) 0.067(2) Uani 1 1 d U . .
H47 H 0.6327 0.3483 0.7556 0.080 Uiso 1 1 calc R . .
C48 C 0.6389(6) 0.5053(4) 0.9192(2) 0.0479(14) Uani 1 1 d U . .
C49 C 0.7213(6) 0.5519(4) 0.9637(3) 0.0603(17) Uani 1 1 d U . .
H49 H 0.7981 0.5420 0.9691 0.072 Uiso 1 1 calc R . .
C50 C 0.6927(6) 0.6115(4) 0.9995(3) 0.0589(17) Uani 1 1 d U . .
H50 H 0.7490 0.6423 1.0297 0.071 Uiso 1 1 calc R . .
C51 C 0.5770(6) 0.6271(4) 0.9910(3) 0.0512(14) Uani 1 1 d U . .
C52 C 0.4988(6) 0.5819(4) 0.9474(3) 0.0586(16) Uani 1 1 d U . .
H52 H 0.4222 0.5921 0.9416 0.070 Uiso 1 1 calc R . .
C53 C 0.5273(6) 0.5217(4) 0.9112(3) 0.0621(18) Uani 1 1 d U . .
H53 H 0.4709 0.4914 0.8809 0.075 Uiso 1 1 calc R . .
C54 C 0.5504(6) 0.6926(4) 1.0309(3) 0.0510(14) Uani 1 1 d U . .
N20 N 0.4507(5) 0.7159(3) 1.0165(2) 0.0523(12) Uani 1 1 d U . .
C55 C 0.4327(7) 0.7754(4) 1.0540(3) 0.0570(16) Uani 1 1 d U . .
N21 N 0.5005(5) 0.8122(4) 1.1017(2) 0.0658(16) Uani 1 1 d U . .
C56 C 0.5902(7) 0.7788(5) 1.1121(3) 0.073(2) Uani 1 1 d U . .
N22 N 0.6189(5) 0.7167(3) 1.0785(2) 0.0619(14) Uani 1 1 d U . .
N23 N 0.3354(5) 0.8021(3) 1.0411(2) 0.0594(14) Uani 1 1 d U . .
H23A H 0.2899 0.7803 1.0100 0.071 Uiso 1 1 calc . . .
H23B H 0.3180 0.8411 1.0638 0.071 Uiso 1 1 calc . . .
N24 N 0.6598(6) 0.8057(4) 1.1596(2) 0.087(2) Uani 1 1 d U . .
H24A H 0.6463 0.8449 1.1836 0.105 Uiso 1 1 calc . . .
H24B H 0.7191 0.7843 1.1669 0.105 Uiso 1 1 calc . . .
N26 N 0.0638(6) -0.7574(3) 0.8664(3) 0.0741(18) Uani 1 1 d DU . .
O1 O 0.0338(5) -0.7127(3) 0.9024(2) 0.0960(18) Uani 1 1 d DU . .
O2 O 0.1240(5) -0.7253(3) 0.82592(19) 0.0809(14) Uani 1 1 d DU . .
O3 O 0.0474(5) -0.8345(3) 0.8673(2) 0.0975(18) Uani 1 1 d DU . .
N27 N 1.4509(6) 1.2943(4) 0.68444(14) 0.136(4) Uani 1 1 d DU . .
O4 O 1.5251(6) 1.2563(4) 0.6767(3) 0.131(2) Uani 1 1 d DU . .
O5 O 1.4838(5) 1.3754(3) 0.6871(3) 0.118(2) Uani 1 1 d DU . .
O6 O 1.3399(5) 1.2597(4) 0.6903(3) 0.129(2) Uani 1 1 d DU . .
S1 S 0.8022(4) 0.6082(3) 0.57557(17) 0.0777(11) Uani 0.50 1 d PU A 1
O7 O 0.8688(5) 0.5486(3) 0.5541(2) 0.0935(17) Uani 1 1 d U A 1
C57 C 0.6878(8) 0.5486(5) 0.6206(4) 0.103(3) Uani 1 1 d U A 1
H57A H 0.6161 0.5097 0.5978 0.154 Uiso 1 1 calc R A 1
H57B H 0.6611 0.5888 0.6457 0.154 Uiso 1 1 calc R A 1
H57C H 0.7244 0.5150 0.6427 0.154 Uiso 1 1 calc R A 1
C58 C 0.8955(8) 0.6871(5) 0.6256(3) 0.100(3) Uani 1 1 d U A 1
H58A H 0.8959 0.6628 0.6610 0.150 Uiso 1 1 calc R A 1
H58B H 0.8627 0.7352 0.6306 0.150 Uiso 1 1 calc R A 1
H58C H 0.9803 0.7076 0.6131 0.150 Uiso 1 1 calc R A 1
S1B S 0.8453(5) 0.5624(3) 0.6144(2) 0.1112(17) Uiso 0.50 1 d P B 2
S2 S 0.9260(4) 1.0094(2) 1.24594(14) 0.0554(8) Uani 0.50 1 d PU C 1
O8 O 0.7887(5) 0.9656(3) 1.23693(19) 0.0727(13) Uani 1 1 d U C 1
C59 C 0.9831(8) 1.0361(5) 1.1782(3) 0.108(3) Uani 1 1 d U C 1
H59A H 0.9495 0.9858 1.1507 0.162 Uiso 1 1 calc R C 1
H59B H 1.0738 1.0536 1.1802 0.162 Uiso 1 1 calc R C 1
H59C H 0.9568 1.0835 1.1671 0.162 Uiso 1 1 calc R C 1
C60 C 0.9480(8) 1.1118(4) 1.2804(3) 0.093(3) Uani 1 1 d U C 1
H60A H 0.8706 1.1254 1.2777 0.140 Uiso 1 1 calc R C 1
H60B H 1.0134 1.1545 1.2630 0.140 Uiso 1 1 calc R C 1
H60C H 0.9724 1.1128 1.3197 0.140 Uiso 1 1 calc R C 1
S2B S 0.8872(5) 1.0525(3) 1.2225(2) 0.1021(15) Uiso 0.50 1 d P D 2
S3 S 0.7280(2) 0.89468(13) 0.97812(9) 0.0858(6) Uani 1 1 d DU . .
O9 O 0.8125(4) 0.9377(3) 0.93406(17) 0.0904(15) Uani 1 1 d DU . .
C61 C 0.6218(5) 0.9510(4) 0.9909(3) 0.084(2) Uani 1 1 d DU . .
H61A H 0.6637 1.0125 0.9891 0.126 Uiso 1 1 calc R . .
H61B H 0.5899 0.9419 1.0279 0.126 Uiso 1 1 calc R . .
H61C H 0.5529 0.9299 0.9626 0.126 Uiso 1 1 calc R . .
C62 C 0.8154(5) 0.9377(4) 1.0424(2) 0.083(2) Uani 1 1 d DU . .
H62A H 0.8835 0.9140 1.0454 0.125 Uiso 1 1 calc R . .
H62B H 0.7614 0.9224 1.0735 0.125 Uiso 1 1 calc R . .
H62C H 0.8494 1.0005 1.0437 0.125 Uiso 1 1 calc R . .
S4 S 0.8732(2) 0.70602(13) 0.80856(9) 0.0901(7) Uani 1 1 d DU . .
O10 O 0.8124(4) 0.6406(3) 0.75919(16) 0.0903(16) Uani 1 1 d DU . .
C63 C 0.7555(5) 0.7112(4) 0.8537(2) 0.084(2) Uani 1 1 d DU . .
H63A H 0.7245 0.7577 0.8451 0.126 Uiso 1 1 calc R . .
H63B H 0.7892 0.7223 0.8924 0.126 Uiso 1 1 calc R . .
H63C H 0.6874 0.6564 0.8488 0.126 Uiso 1 1 calc R . .
C64 C 0.9362(6) 0.6481(4) 0.8529(2) 0.088(2) Uani 1 1 d DU . .
H64A H 1.0191 0.6504 0.8414 0.132 Uiso 1 1 calc R . .
H64B H 0.8823 0.5881 0.8501 0.132 Uiso 1 1 calc R . .
H64C H 0.9419 0.6740 0.8915 0.132 Uiso 1 1 calc R . .
S5 S 1.6525(2) 0.72972(13) 0.43681(9) 0.0896(7) Uani 1 1 d DU . .
O11 O 1.6634(5) 0.7682(3) 0.49720(16) 0.0955(17) Uani 1 1 d DU . .
C65 C 1.7625(5) 0.6755(4) 0.4291(3) 0.090(2) Uani 1 1 d DU . .
H65A H 1.8433 0.7132 0.4453 0.135 Uiso 1 1 calc R . .
H65B H 1.7694 0.6597 0.3894 0.135 Uiso 1 1 calc R . .
H65C H 1.7360 0.6234 0.4482 0.135 Uiso 1 1 calc R . .
C66 C 1.5240(5) 0.6329(3) 0.4338(3) 0.084(2) Uani 1 1 d DU . .
H66A H 1.4594 0.6427 0.4571 0.126 Uiso 1 1 calc R . .
H66B H 1.5512 0.5875 0.4475 0.126 Uiso 1 1 calc R . .
H66C H 1.4907 0.6154 0.3952 0.126 Uiso 1 1 calc R . .
O12 O 0.3520(5) 0.4542(3) 0.7837(2) 0.0799(15) Uani 1 1 d U . .
H12 H 0.3393 0.4114 0.7598 0.120 Uiso 1 1 calc . . .
C67 C 0.4113(8) 0.5292(5) 0.7596(3) 0.092(3) Uani 1 1 d U . .
H67A H 0.3901 0.5773 0.7787 0.137 Uiso 1 1 calc R . .
H67B H 0.3842 0.5216 0.7201 0.137 Uiso 1 1 calc R . .
H67C H 0.5013 0.5414 0.7630 0.137 Uiso 1 1 calc R . .
O13 O 0.1239(5) 0.8836(3) 1.0433(2) 0.0864(16) Uani 1 1 d . . .
H13A H 0.1333 0.9365 1.0517 0.130 Uiso 1 1 d R . .
H13B H 0.0643 0.8548 1.0614 0.130 Uiso 1 1 d R . .
O14 O 0.9993(5) 0.8523(3) 0.9322(2) 0.0879(16) Uani 1 1 d . . .
H14A H 0.9464 0.8787 0.9324 0.132 Uiso 1 1 d R . .
H14B H 1.0395 0.8657 0.9636 0.132 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_publ_flag
N7 PD1 N13 90.2(2) y
N7 PD1 N19 177.8(2) y
N13 PD1 N19 91.7(2) y
N7 PD1 N1 90.07(19) y
N13 PD1 N1 178.0(2) y
N19 PD1 N1 88.05(19) y
C1 N1 C5 120.1(5) y
C1 N1 PD1 122.9(4) y
C5 N1 PD1 116.9(4) y
N1 C1 C2 121.4(6) y
N1 C1 H1 119.3 ?
C2 C1 H1 119.3 ?
C1 C2 C3 120.3(7) y
C1 C2 H2 119.8 ?
C3 C2 H2 119.8 ?
C4 C3 C2 116.7(6) y
C4 C3 C6 122.9(6) y
C2 C3 C6 120.2(6) y
C3 C4 C5 120.5(6) y
C3 C4 H4 119.7 ?
C5 C4 H4 119.7 ?
N1 C5 C4 120.6(6) y
N1 C5 H5 119.7 ?
C4 C5 H5 119.7 ?
C11 C6 C7 116.7(6) y
C11 C6 C3 120.3(6) y
C7 C6 C3 123.0(5) y
C8 C7 C6 121.3(6) y
C8 C7 H7 119.4 ?
C6 C7 H7 119.4 ?
C9 C8 C7 121.4(7) y
C9 C8 H8 119.3 ?
C7 C8 H8 119.3 ?
C8 C9 C10 118.0(6) y
C8 C9 C12 122.4(7) y
C10 C9 C12 118.7(6) y
C11 C10 C9 120.3(6) y
C11 C10 H10 119.8 ?
C9 C10 H10 119.8 ?
C6 C11 C10 122.0(6) y
C6 C11 H11 119 ?
C10 C11 H11 119 ?
N4 C12 N2 128.2(6) y
N4 C12 C9 118.7(7) y
N2 C12 C9 112.8(6) y
C13 N2 C12 110.4(6) y
N3 C13 N2 128.7(8) y
N3 C13 N5 114.6(7) y
N2 C13 N5 116.7(7) y
C13 N3 C14 114.6(7) y
N3 C14 N6 120.2(7) y
N3 C14 N4 126.5(7) y
N6 C14 N4 113.3(7) y
C12 N4 C14 111.4(7) y
C13 N5 H5A 120 ?
C13 N5 H5B 120 ?
H5A N5 H5B 120 ?
C14 N6 H6A 120 ?
C14 N6 H6B 120 ?
H6A N6 H6B 120 ?
C15 N7 C19 117.7(6) y
C15 N7 PD1 121.7(4) y
C19 N7 PD1 120.4(5) y
N7 C15 C16 124.5(6) y
N7 C15 H15 117.7 ?
C16 C15 H15 117.7 ?
C17 C16 C15 119.9(7) y
C17 C16 H16 120.1 ?
C15 C16 H16 120.1 ?
C18 C17 C16 114.5(6) y
C18 C17 C20 120.8(6) y
C16 C17 C20 124.7(7) y
C17 C18 C19 123.8(7) y
C17 C18 H18 118.1 ?
C19 C18 H18 118.1 ?
N7 C19 C18 119.4(7) y
N7 C19 H19 120.3 ?
C18 C19 H19 120.3 ?
C21 C20 C25 115.9(6) y
C21 C20 C17 119.2(6) y
C25 C20 C17 124.8(7) y
C20 C21 C22 122.6(6) y
C20 C21 H21 118.7 ?
C22 C21 H21 118.7 ?
C23 C22 C21 118.1(7) y
C23 C22 H22 121 ?
C21 C22 H22 121 ?
C22 C23 C24 120.3(6) y
C22 C23 C26 121.6(6) y
C24 C23 C26 118.0(6) y
C25 C24 C23 117.5(6) y
C25 C24 H24 121.3 ?
C23 C24 H24 121.3 ?
C20 C25 C24 125.4(7) y
C20 C25 H25 117.3 ?
C24 C25 H25 117.3 ?
N8 C26 N10 129.7(6) y
N8 C26 C23 115.8(6) y
N10 C26 C23 114.5(6) y
C26 N8 C27 113.3(6) y
N9 C27 N11 115.4(6) y
N9 C27 N8 126.5(6) y
N11 C27 N8 117.8(7) y
C27 N9 C28 113.0(6) y
N12 C28 N10 116.6(7) y
N12 C28 N9 116.3(7) y
N10 C28 N9 127.1(7) y
C26 N10 C28 109.9(6) y
C27 N11 H11A 120 ?
C27 N11 H11B 120 ?
H11A N11 H11B 120 ?
C28 N12 H12A 120 ?
C28 N12 H12B 120 ?
H12A N12 H12B 120 ?
C29 N13 C33 116.0(6) y
C29 N13 PD1 123.6(5) y
C33 N13 PD1 120.2(4) y
N13 C29 C30 124.4(7) y
N13 C29 H29 117.8 ?
C30 C29 H29 117.8 ?
C31 C30 C29 120.4(7) y
C31 C30 H30 119.8 ?
C29 C30 H30 119.8 ?
C30 C31 C32 116.8(6) y
C30 C31 C34 122.7(6) y
C32 C31 C34 120.3(6) y
C31 C32 C33 119.8(6) y
C31 C32 H32 120.1 ?
C33 C32 H32 120.1 ?
N13 C33 C32 122.3(6) y
N13 C33 H33 118.8 ?
C32 C33 H33 118.8 ?
C35 C34 C39 118.3(6) y
C35 C34 C31 121.5(6) y
C39 C34 C31 120.2(5) y
C36 C35 C34 121.6(6) y
C36 C35 H35 119.2 ?
C34 C35 H35 119.2 ?
C35 C36 C37 121.7(6) y
C35 C36 H36 119.1 ?
C37 C36 H36 119.1 ?
C36 C37 C38 119.1(6) y
C36 C37 C40 121.2(6) y
C38 C37 C40 119.7(6) y
C39 C38 C37 117.9(6) y
C39 C38 H38 121 ?
C37 C38 H38 121 ?
C38 C39 C34 121.3(6) y
C38 C39 H39 119.3 ?
C34 C39 H39 119.3 ?
N14 C40 N16 126.9(6) y
N14 C40 C37 115.3(5) y
N16 C40 C37 117.8(5) y
C40 N14 C41 113.2(5) y
N17 C41 N15 119.0(5) y
N17 C41 N14 116.6(5) y
N15 C41 N14 124.3(6) y
C42 N15 C41 115.0(5) y
N15 C42 N16 127.2(6) y
N15 C42 N18 118.7(6) y
N16 C42 N18 114.1(6) y
C40 N16 C42 113.3(5) y
C41 N17 H17A 120 ?
C41 N17 H17B 120 ?
H17A N17 H17B 120 ?
C42 N18 H18A 120 ?
C42 N18 H18B 120 ?
H18A N18 H18B 120 ?
C47 N19 C43 118.6(5) y
C47 N19 PD1 121.7(4) y
C43 N19 PD1 119.6(4) y
N19 C43 C44 119.6(6) y
N19 C43 H43 120.2 ?
C44 C43 H43 120.2 ?
C45 C44 C43 120.8(6) y
C45 C44 H44 119.6 ?
C43 C44 H44 119.6 ?
C44 C45 C46 120.0(6) y
C44 C45 C48 121.5(6) y
C46 C45 C48 118.5(6) y
C45 C46 C47 117.3(6) y
C45 C46 H46 121.4 ?
C47 C46 H46 121.4 ?
N19 C47 C46 123.7(6) y
N19 C47 H47 118.2 ?
C46 C47 H47 118.2 ?
C53 C48 C49 118.8(6) y
C53 C48 C45 122.4(6) y
C49 C48 C45 118.8(6) y
C50 C49 C48 121.1(6) y
C50 C49 H49 119.5 ?
C48 C49 H49 119.5 ?
C49 C50 C51 119.5(6) y
C49 C50 H50 120.3 ?
C51 C50 H50 120.3 ?
C52 C51 C50 118.7(6) y
C52 C51 C54 123.8(6) y
C50 C51 C54 117.5(6) y
C51 C52 C53 122.0(7) y
C51 C52 H52 119 ?
C53 C52 H52 119 ?
C52 C53 C48 119.9(6) y
C52 C53 H53 120 ?
C48 C53 H53 120 ?
N22 C54 N20 126.7(6) y
N22 C54 C51 117.3(6) y
N20 C54 C51 115.8(6) y
C55 N20 C54 112.6(6) y
N20 C55 N21 127.8(7) y
N20 C55 N23 114.9(6) y
N21 C55 N23 117.3(6) y
C56 N21 C55 112.8(6) y
N24 C56 N21 119.1(6) y
N24 C56 N22 114.5(7) y
N21 C56 N22 126.4(6) y
C54 N22 C56 113.3(6) y
C55 N23 H23A 120 ?
C55 N23 H23B 120 ?
H23A N23 H23B 120 ?
C56 N24 H24A 120 ?
C56 N24 H24B 120 ?
H24A N24 H24B 120 ?
O1 N26 O3 124.6(6) y
O1 N26 O2 121.1(6) y
O3 N26 O2 114.2(6) y
O4 N27 O6 124.6(7) y
O4 N27 O5 121.2(6) y
O6 N27 O5 114.1(6) y
O7 S1 C58 110.6(4) y
O7 S1 C57 105.8(4) y
C58 S1 C57 98.9(5) y
S1 C57 H57A 109.5 ?
S1 C57 H57B 109.5 ?
H57A C57 H57B 109.5 ?
S1 C57 H57C 109.5 ?
H57A C57 H57C 109.5 ?
H57B C57 H57C 109.5 ?
S1 C58 H58A 109.5 ?
S1 C58 H58B 109.5 ?
H58A C58 H58B 109.5 ?
S1 C58 H58C 109.5 ?
H58A C58 H58C 109.5 ?
H58B C58 H58C 109.5 ?
O8 S2 C60 107.1(4) y
O8 S2 C59 106.3(4) y
C60 S2 C59 101.1(4) y
S2 C59 H59A 109.5 ?
S2 C59 H59B 109.5 ?
H59A C59 H59B 109.5 ?
S2 C59 H59C 109.5 ?
H59A C59 H59C 109.5 ?
H59B C59 H59C 109.5 ?
S2 C60 H60A 109.5 ?
S2 C60 H60B 109.5 ?
H60A C60 H60B 109.5 ?
S2 C60 H60C 109.5 ?
H60A C60 H60C 109.5 ?
H60B C60 H60C 109.5 ?
O9 S3 C61 107.5(2) y
O9 S3 C62 104.4(2) y
C61 S3 C62 93.9(2) y
S3 C61 H61A 109.5 ?
S3 C61 H61B 109.5 ?
H61A C61 H61B 109.5 ?
S3 C61 H61C 109.5 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
S3 C62 H62A 109.5 ?
S3 C62 H62B 109.5 ?
H62A C62 H62B 109.5 ?
S3 C62 H62C 109.5 ?
H62A C62 H62C 109.5 ?
H62B C62 H62C 109.5 ?
O10 S4 C63 107.4(2) y
O10 S4 C64 104.3(2) y
C63 S4 C64 93.8(2) y
S4 C63 H63A 109.5 ?
S4 C63 H63B 109.5 ?
H63A C63 H63B 109.5 ?
S4 C63 H63C 109.5 ?
H63A C63 H63C 109.5 ?
H63B C63 H63C 109.5 ?
S4 C64 H64A 109.5 ?
S4 C64 H64B 109.5 ?
H64A C64 H64B 109.5 ?
S4 C64 H64C 109.5 ?
H64A C64 H64C 109.5 ?
H64B C64 H64C 109.5 ?
O11 S5 C65 107.5(2) y
O11 S5 C66 104.3(2) y
C65 S5 C66 93.8(2) y
S5 C65 H65A 109.5 ?
S5 C65 H65B 109.5 ?
H65A C65 H65B 109.5 ?
S5 C65 H65C 109.5 ?
H65A C65 H65C 109.5 ?
H65B C65 H65C 109.5 ?
S5 C66 H66A 109.5 ?
S5 C66 H66B 109.5 ?
H66A C66 H66B 109.5 ?
S5 C66 H66C 109.5 ?
H66A C66 H66C 109.5 ?
H66B C66 H66C 109.5 ?
C67 O12 H12 109.5 ?
O12 C67 H67A 109.5 ?
O12 C67 H67B 109.5 ?
H67A C67 H67B 109.5 ?
O12 C67 H67C 109.5 ?
H67A C67 H67C 109.5 ?
H67B C67 H67C 109.5 ?
H13A O13 H13B 107.7 ?
H14A O14 H14B 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N7 1.983(5) y
Pd1 N13 1.997(5) y
Pd1 N19 2.023(5) y
Pd1 N1 2.032(5) y
N1 C1 1.309(7) y
N1 C5 1.322(7) y
C1 C2 1.379(9) y
C1 H1 0.95 ?
C2 C3 1.382(9) y
C2 H2 0.95 ?
C3 C4 1.357(8) y
C3 C6 1.482(8) y
C4 C5 1.401(8) y
C4 H4 0.95 ?
C5 H5 0.95 ?
C6 C11 1.369(8) y
C6 C7 1.395(9) y
C7 C8 1.372(8) y
C7 H7 0.95 ?
C8 C9 1.355(9) y
C8 H8 0.95 ?
C9 C10 1.391(9) y
C9 C12 1.473(9) y
C10 C11 1.373(8) y
C10 H10 0.95 ?
C11 H11 0.95 ?
C12 N4 1.311(9) y
C12 N2 1.410(9) y
N2 C13 1.351(8) y
C13 N3 1.304(9) y
C13 N5 1.362(9) y
N3 C14 1.325(9) y
C14 N6 1.363(10) y
C14 N4 1.401(8) y
N5 H5a 0.88 ?
N5 H5b 0.88 ?
N6 H6a 0.88 ?
N6 H6b 0.88 ?
N7 C15 1.314(8) y
N7 C19 1.358(8) y
C15 C16 1.423(9) y
C15 H15 0.95 ?
C16 C17 1.398(9) y
C16 H16 0.95 ?
C17 C18 1.370(9) y
C17 C20 1.421(9) y
C18 C19 1.438(9) y
C18 H18 0.95 ?
C19 H19 0.95 ?
C20 C21 1.352(9) y
C20 C25 1.366(8) y
C21 C22 1.433(9) y
C21 H21 0.95 ?
C22 C23 1.370(8) y
C22 H22 0.95 ?
C23 C24 1.394(9) y
C23 C26 1.545(9) y
C24 C25 1.368(9) y
C24 H24 0.95 ?
C25 H25 0.95 ?
C26 N8 1.305(7) y
C26 N10 1.348(8) y
N8 C27 1.348(8) y
C27 N9 1.304(8) y
C27 N11 1.312(8) y
N9 C28 1.378(8) y
C28 N12 1.327(9) y
C28 N10 1.351(9) y
N11 H11a 0.88 ?
N11 H11b 0.88 ?
N12 H12a 0.88 ?
N12 H12b 0.88 ?
N13 C29 1.293(7) y
N13 C33 1.354(7) y
C29 C30 1.393(8) y
C29 H29 0.95 ?
C30 C31 1.358(8) y
C30 H30 0.95 ?
C31 C32 1.360(8) y
C31 C34 1.470(8) y
C32 C33 1.412(8) y
C32 H32 0.95 ?
C33 H33 0.95 ?
C34 C35 1.411(8) y
C34 C39 1.417(8) y
C35 C36 1.329(8) y
C35 H35 0.95 ?
C36 C37 1.404(8) y
C36 H36 0.95 ?
C37 C38 1.448(8) y
C37 C40 1.479(8) y
C38 C39 1.392(8) y
C38 H38 0.95 ?
C39 H39 0.95 ?
C40 N14 1.338(7) y
C40 N16 1.338(7) y
N14 C41 1.387(7) y
C41 N17 1.326(7) y
C41 N15 1.339(7) y
N15 C42 1.317(8) y
C42 N16 1.342(7) y
C42 N18 1.345(7) y
N17 H17a 0.88 ?
N17 H17b 0.88 ?
N18 H18a 0.88 ?
N18 H18b 0.88 ?
N19 C47 1.325(7) y
N19 C43 1.343(7) y
C43 C44 1.449(9) y
C43 H43 0.95 ?
C44 C45 1.325(8) y
C44 H44 0.95 ?
C45 C46 1.378(9) y
C45 C48 1.481(8) y
C46 C47 1.421(9) y
C46 H46 0.95 ?
C47 H47 0.95 ?
C48 C53 1.397(8) y
C48 C49 1.402(8) y
C49 C50 1.370(8) y
C49 H49 0.95 ?
C50 C51 1.437(9) y
C50 H50 0.95 ?
C51 C52 1.358(8) y
C51 C54 1.488(9) y
C52 C53 1.384(8) y
C52 H52 0.95 ?
C53 H53 0.95 ?
C54 N22 1.329(8) y
C54 N20 1.362(8) y
N20 C55 1.339(8) y
C55 N21 1.350(8) y
C55 N23 1.359(8) y
N21 C56 1.337(8) y
C56 N24 1.335(9) y
C56 N22 1.372(8) y
N23 H23a 0.88 ?
N23 H23b 0.88 ?
N24 H24a 0.88 ?
N24 H24b 0.88 ?
N26 O1 1.213(6) y
N26 O3 1.228(6) y
N26 O2 1.264(6) y
N27 O4 1.213(6) y
N27 O6 1.228(6) y
N27 O5 1.264(6) y
S1 O7 1.488(6) y
S1 C58 1.745(8) y
S1 C57 1.813(9) y
C57 H57a 0.98 ?
C57 H57b 0.98 ?
C57 H57c 0.98 ?
C58 H58a 0.98 ?
C58 H58b 0.98 ?
C58 H58c 0.98 ?
S2 O8 1.500(6) y
S2 C60 1.751(7) y
S2 C59 1.813(8) y
C59 H59a 0.98 ?
C59 H59b 0.98 ?
C59 H59c 0.98 ?
C60 H60a 0.98 ?
C60 H60b 0.98 ?
C60 H60c 0.98 ?
S3 O9 1.520(3) y
S3 C61 1.763(4) y
S3 C62 1.783(4) y
C61 H61a 0.98 ?
C61 H61b 0.98 ?
C61 H61c 0.98 ?
C62 H62a 0.98 ?
C62 H62b 0.98 ?
C62 H62c 0.98 ?
S4 O10 1.520(3) y
S4 C63 1.764(4) y
S4 C64 1.783(4) y
C63 H63a 0.98 ?
C63 H63b 0.98 ?
C63 H63c 0.98 ?
C64 H64a 0.98 ?
C64 H64b 0.98 ?
C64 H64c 0.98 ?
S5 O11 1.520(3) y
S5 C65 1.764(4) y
S5 C66 1.783(4) y
C65 H65a 0.98 ?
C65 H65b 0.98 ?
C65 H65c 0.98 ?
C66 H66a 0.98 ?
C66 H66b 0.98 ?
C66 H66c 0.98 ?
O12 C67 1.397(8) y
O12 H12 0.84 ?
C67 H67a 0.98 ?
C67 H67b 0.98 ?
C67 H67c 0.98 ?
O13 H13a 0.85 ?
O13 H13b 0.85 ?
O14 H14a 0.85 ?
O14 H14b 0.8499 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A N10 0.88 2.3 3.180(8) 175 2_866
N5 H5B O11 0.88 2.64 3.498(8) 164.5 .
N6 H6A O4 0.88 2.28 3.099(8) 155.1 .
N6 H6B O8 0.88 1.98 2.861(8) 174.8 2_777
N11 H11A O7 0.88 2.11 2.952(7) 159.6 2_756
N11 H11B O7 0.88 2.05 2.921(8) 170.3 1_545
N12 H12A N3 0.88 2.15 2.986(9) 159.2 2_866
N12 H12B O4 0.88 2.21 2.911(10) 136.1 2_866
N17 H17A N15 0.88 2.17 3.054(7) 178.5 2_547
N17 H17B O1 0.88 2.21 2.856(7) 129.8 2_547
N18 H18A O1 0.88 2.14 3.002(7) 166.5 .
N18 H18A O2 0.88 2.61 3.089(6) 115.5 .
N18 H18A N26 0.88 2.7 3.441(7) 143 .
N18 H18B O12 0.88 2.09 2.974(7) 177.7 1_545
N23 H23A N14 0.88 2.2 3.054(7) 164 1_565
N23 H23B O13 0.88 2.58 3.116(7) 120.2 .
N24 H24A O8 0.88 2.37 3.013(7) 130.1 .
N24 H24B O2 0.88 2.31 3.181(8) 172.8 2_657
O12 H12 O5 0.84 2.59 3.195(8) 130.2 1_445
O13 H13A O9 0.85 1.96 2.801(7) 168.9 2_677
O13 H13B O3 0.85 2.15 2.935(8) 153.4 2_557
O13 H13B O1 0.85 2.5 3.234(7) 144.6 2_557
O13 H13B N26 0.85 2.62 3.444(8) 162.4 2_557
O14 H14A O9 0.85 2.06 2.906(7) 177.3 .
O14 H14B O13 0.85 2.09 2.932(7) 172.7 1_655
