##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_journal_date_recd_electronic     2024-01-15
_journal_date_accepted     2024-01-17
_journal_name_full     'IUCrData'
_journal_year     2024
_journal_volume     9
_journal_issue      1
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2414314624000592
_journal_coeditor_code     TK4099
_publ_contact_author_name     'Junseong Lee'
_publ_contact_author_address
;
Department of Chemistry
Chonnam National University
Gwangju
Republic of Korea
;
_publ_contact_author_email     leespy@chonnam.ac.kr
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Bis(2-hydroxy-2,3-dihydro-1H-inden-1-aminium) tetrachloridopalladate(II)
hemihydrate
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Singh, Ovender' .
;
Department of Chemistry
Chonnam National University
Gwangju
Republic of Korea
;
    'Mok, Jungwi' .
;
Department of Chemistry
Chonnam National University
Gwangju
Republic of Korea
;
    'Park, Hyoung-Ryun' .
;
Department of Chemistry
Chonnam National University
Gwangju
Republic of Korea
;
    'Lee, Junseong' .
;
Department of Chemistry
Chonnam National University
Gwangju
Republic of Korea
;
_publ_section_synopsis
;
In the title salt hydrate, (C₉H₁₂NO)₂[PdCl₄]\\cdot0.5H₂O, the PdII
atom is coordinated by four chloride anions and the charge balance is provided
by two ammonium cations formed from
(1R,2S)-(+)-1-aminoindan-2-ol.
;
_chemical_name_systematic
;
Bis(2-hydroxy-2,3-dihydro-1H-inden-1-aminium)
tetrachloridopalladate(II) hemihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C9 H12 N O +), (Cl4 Pd 2-), 0.5(H2 O)'
_chemical_formula_sum     'C18 H25 Cl4 N2 O2.5 Pd1'
_chemical_formula_iupac     '(C9 H12 N O)2 [Pd Cl4], 0.5H2 O'
_chemical_formula_weight     557.62
_chemical_melting_point     ?
_chemical_absolute_configuration     rm
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 1 21 1'
_space_group_name_Hall     'P 2yb'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     8.4593(2)
_cell_length_b     8.3940(2)
_cell_length_c     30.7294(6)
_cell_angle_alpha     90
_cell_angle_beta     97.0330(10)
_cell_angle_gamma     90
_cell_volume     2165.60(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6451
_cell_measurement_theta_min     3.439
_cell_measurement_theta_max     25.806
_cell_measurement_temperature     100
_exptl_crystal_description     block
_exptl_crystal_colour     'light yellow'
_exptl_crystal_size_max     0.1
_exptl_crystal_size_mid     0.1
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     1.710
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1124
_exptl_absorpt_coefficient_mu     1.370
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_absorpt_correction_T_min     0.6309
_exptl_absorpt_correction_T_max     0.7453
_exptl_special_details     ?
_diffrn_ambient_temperature     100.00
_diffrn_source     ?
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     29908
_diffrn_reflns_av_R_equivalents     0.0958
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_theta_min     0.668
_diffrn_reflns_theta_max     25.910
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -37
_diffrn_reflns_limit_l_max     37
_refine_special_details     ?
_reflns_number_total     8256
_reflns_number_gt     5555
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1021
_refine_ls_R_factor_gt     0.0571
_refine_ls_wR_factor_gt     0.1061
_refine_ls_wR_factor_ref     0.1289
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_restrained_S_all     1.045
_refine_ls_number_reflns     8256
_refine_ls_number_parameters     500
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0454P)²+0.6412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.661
_refine_diff_density_min     -1.746
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
_refine_ls_abs_structure_details
;
Flack x determined using 1805 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack     -0.02(3)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0030 0.0020
                         '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'
    'Cl' 'Cl' 0.1480 0.1590
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0060 0.0030
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0110 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Pd' 'Pd' -0.9990 1.0070
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
SAINT (Bruker, 2014)
;
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_structure_solution
;
SHELXS1997 (Sheldrick, 2008)
;
_computing_structure_refinement
;
XL (Sheldrick, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Pd Pd1 0.51806(11) 0.01645(12) 0.26089(3) 0.0194(3) Uani d 1 . .
    Cl Cl1 0.6917(4) 0.2318(4) 0.26513(10) 0.0243(8) Uani d 1 . .
    Cl Cl2 0.5878(4) -0.0454(4) 0.33361(10) 0.0298(8) Uani d 1 . .
    Cl Cl3 0.3496(4) -0.2011(4) 0.25398(11) 0.0328(8) Uani d 1 . .
    Cl Cl4 0.4437(4) 0.0790(4) 0.18830(9) 0.0229(7) Uani d 1 . .
    Pd Pd2 0.98172(11) 0.53371(12) 0.24203(3) 0.0212(3) Uani d 1 . .
    Cl Cl5 1.0264(4) 0.6271(4) 0.31266(10) 0.0238(8) Uani d 1 . .
    Cl Cl6 0.7552(4) 0.6893(4) 0.23258(11) 0.0280(8) Uani d 1 . .
    Cl Cl7 0.9281(4) 0.4289(4) 0.17266(10) 0.0350(9) Uani d 1 . .
    Cl Cl8 1.2149(4) 0.3883(4) 0.25495(10) 0.0279(8) Uani d 1 . .
    O O1 0.3933(9) 0.7398(10) 0.1478(3) 0.028(2) Uani d 1 . .
    H H1 0.3792 0.7855 0.1705 0.033 Uiso d 1 . .
    N N1 0.4767(11) 0.4627(12) 0.1906(3) 0.021(2) Uani d 1 . .
    H H1A 0.4235 0.4902 0.2127 0.026 Uiso d 1 . .
    H H1B 0.5533 0.5336 0.1881 0.026 Uiso d 1 . .
    H H1C 0.5199 0.3668 0.1957 0.026 Uiso d 1 . .
    C C1 0.3645(14) 0.4583(15) 0.1491(4) 0.020(3) Uani d 1 . .
    H H1D 0.2819 0.3750 0.1519 0.024 Uiso calc 1 . .
    C C2 0.2814(15) 0.6179(14) 0.1392(4) 0.024(3) Uani d 1 . .
    H H2 0.1888 0.6320 0.1562 0.029 Uiso calc 1 . .
    C C3 0.2294(14) 0.6100(16) 0.0904(4) 0.030(3) Uani d 1 . .
    H H3A 0.2231 0.7177 0.0771 0.036 Uiso calc 1 . .
    H H3B 0.1246 0.5569 0.0839 0.036 Uiso calc 1 . .
    C C4 0.3607(13) 0.5117(18) 0.0736(4) 0.022(3) Uani d 1 . .
    C C5 0.4035(16) 0.4977(19) 0.0316(4) 0.032(4) Uani d 1 . .
    H H5 0.3465 0.5538 0.0078 0.038 Uiso calc 1 . .
    C C6 0.5329(16) 0.3988(17) 0.0249(4) 0.034(4) Uani d 1 . .
    H H6 0.5631 0.3862 -0.0037 0.041 Uiso calc 1 . .
    C C7 0.6149(17) 0.3211(17) 0.0597(4) 0.036(4) Uani d 1 . .
    H H7 0.7044 0.2583 0.0548 0.043 Uiso calc 1 . .
    C C8 0.5722(14) 0.3301(15) 0.1026(4) 0.023(3) Uani d 1 . .
    H H8 0.6297 0.2740 0.1263 0.028 Uiso calc 1 . .
    C C9 0.4412(14) 0.4256(15) 0.1085(4) 0.021(3) Uani d 1 . .
    O O2 0.8692(9) 0.4604(10) 0.3926(3) 0.030(2) Uani d 1 . .
    H H2A 0.9532 0.4234 0.3863 0.037 Uiso d 1 . .
    N N2 0.6483(12) 0.5424(15) 0.3288(3) 0.032(3) Uani d 1 . .
    H H2B 0.7439 0.5805 0.3390 0.039 Uiso d 1 . .
    H H2C 0.5783 0.6220 0.3255 0.039 Uiso d 1 . .
    H H2D 0.6532 0.4955 0.3030 0.039 Uiso d 1 . .
    C C10 0.5966(14) 0.4227(15) 0.3603(4) 0.022(3) Uani d 1 . .
    H H10 0.5288 0.3392 0.3441 0.027 Uiso calc 1 . .
    C C11 0.7492(14) 0.3447(15) 0.3858(4) 0.023(3) Uani d 1 . .
    H H11 0.7853 0.2514 0.3693 0.027 Uiso calc 1 . .
    C C12 0.6896(14) 0.2911(17) 0.4286(4) 0.025(3) Uani d 1 . .
    H H12A 0.6416 0.1835 0.4256 0.030 Uiso calc 1 . .
    H H12B 0.7771 0.2906 0.4531 0.030 Uiso calc 1 . .
    C C13 0.5671(14) 0.4145(16) 0.4354(4) 0.025(3) Uani d 1 . .
    C C14 0.4972(15) 0.4543(16) 0.4728(4) 0.030(3) Uani d 1 . .
    H H14 0.5349 0.4068 0.5001 0.036 Uiso calc 1 . .
    C C15 0.3710(15) 0.5644(17) 0.4701(4) 0.033(4) Uani d 1 . .
    H H15 0.3211 0.5896 0.4953 0.039 Uiso calc 1 . .
    C C16 0.3206(16) 0.6359(17) 0.4298(5) 0.037(4) Uani d 1 . .
    H H16 0.2360 0.7110 0.4281 0.045 Uiso calc 1 . .
    C C17 0.3903(16) 0.6011(17) 0.3920(4) 0.035(4) Uani d 1 . .
    H H17 0.3549 0.6506 0.3648 0.041 Uiso calc 1 . .
    C C18 0.5127(14) 0.4917(16) 0.3961(4) 0.025(3) Uani d 1 . .
    O O3 0.5973(9) 0.9031(10) 0.0991(3) 0.028(2) Uani d 1 . .
    H H3 0.5198 0.8789 0.1114 0.034 Uiso d 1 . .
    N N3 0.8073(11) 0.9780(13) 0.1686(3) 0.026(3) Uani d 1 . .
    H H3C 0.7524 0.9245 0.1877 0.031 Uiso calc 1 . .
    H H3D 0.7429 1.0525 0.1541 0.031 Uiso calc 1 . .
    H H3E 0.8932 1.0268 0.1837 0.031 Uiso calc 1 . .
    C C19 0.8619(14) 0.8638(15) 0.1366(4) 0.021(3) Uani d 1 . .
    H H19 0.9273 0.7788 0.1529 0.025 Uiso calc 1 . .
    C C20 0.7187(14) 0.7862(15) 0.1089(4) 0.023(3) Uani d 1 . .
    H H20 0.6795 0.6896 0.1233 0.028 Uiso calc 1 . .
    C C21 0.7854(14) 0.7463(16) 0.0656(4) 0.028(3) Uani d 1 . .
    H H21A 0.8322 0.6381 0.0668 0.034 Uiso calc 1 . .
    H H21B 0.7005 0.7523 0.0405 0.034 Uiso calc 1 . .
    C C22 0.9131(14) 0.8726(15) 0.0617(4) 0.021(3) Uani d 1 . .
    C C23 0.9887(14) 0.9149(15) 0.0265(4) 0.026(3) Uani d 1 . .
    H H23 0.9594 0.8686 -0.0015 0.031 Uiso calc 1 . .
    C C24 1.1095(14) 1.0275(19) 0.0330(4) 0.029(3) Uani d 1 . .
    H H24 1.1621 1.0600 0.0089 0.034 Uiso calc 1 . .
    C C25 1.1545(16) 1.0925(17) 0.0734(4) 0.033(3) Uani d 1 . .
    H H25 1.2404 1.1662 0.0771 0.039 Uiso calc 1 . .
    C C26 1.0770(14) 1.0527(15) 0.1091(4) 0.025(3) Uani d 1 . .
    H H26 1.1043 1.1021 0.1368 0.030 Uiso calc 1 . .
    C C27 0.9577(13) 0.9380(16) 0.1029(4) 0.020(3) Uani d 1 . .
    O O4 1.0775(9) 0.2777(10) 0.3450(3) 0.028(2) Uani d 1 . .
    H H4 1.1178 0.3539 0.3338 0.033 Uiso d 1 . .
    N N4 0.9755(10) -0.0059(12) 0.3100(3) 0.024(3) Uani d 1 . .
    H H4A 1.0166 0.0122 0.2852 0.028 Uiso d 1 . .
    H H4B 0.9059 0.0706 0.3141 0.028 Uiso d 1 . .
    H H4C 0.9263 -0.0997 0.3084 0.028 Uiso d 1 . .
    C C28 1.1051(13) -0.0067(15) 0.3470(3) 0.021(3) Uani d 1 . .
    H H28 1.1828 -0.0927 0.3421 0.025 Uiso calc 1 . .
    C C29 1.1930(13) 0.1520(15) 0.3522(4) 0.024(3) Uani d 1 . .
    H H29 1.2766 0.1605 0.3320 0.029 Uiso calc 1 . .
    C C30 1.2655(15) 0.1539(16) 0.4003(4) 0.033(4) Uani d 1 . .
    H H30A 1.3707 0.1006 0.4043 0.040 Uiso calc 1 . .
    H H30B 1.2773 0.2641 0.4117 0.040 Uiso calc 1 . .
    C C31 1.1432(14) 0.0609(17) 0.4228(4) 0.028(3) Uani d 1 . .
    C C32 1.1172(16) 0.053(2) 0.4668(4) 0.038(4) Uani d 1 . .
    H H32 1.1828 0.1120 0.4883 0.046 Uiso calc 1 . .
    C C33 0.9965(17) -0.0411(19) 0.4788(4) 0.041(4) Uani d 1 . .
    H H33 0.9770 -0.0446 0.5086 0.050 Uiso calc 1 . .
    C C34 0.9044(16) -0.1296(18) 0.4479(4) 0.036(4) Uani d 1 . .
    H H34 0.8214 -0.1942 0.4565 0.044 Uiso calc 1 . .
    C C35 0.9302(15) -0.1262(16) 0.4049(4) 0.031(3) Uani d 1 . .
    H H35 0.8662 -0.1898 0.3841 0.037 Uiso calc 1 . .
    C C36 1.0479(13) -0.0315(14) 0.3914(4) 0.020(3) Uani d 1 . .
    O O5 1.0720(9) 0.0508(12) 0.2273(3) 0.033(2) Uani d 1 . .
    H H5A 1.1084 0.1478 0.2282 0.049 Uiso d 1 . .
    H H5B 1.1490 -0.0053 0.2410 0.049 Uiso d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pd1 Cl1 . 2.323(3) ?
    Pd1 Cl2 . 2.300(3) ?
    Pd1 Cl3 . 2.310(3) ?
    Pd1 Cl4 . 2.303(3) ?
    Pd2 Cl5 . 2.295(3) ?
    Pd2 Cl6 . 2.307(3) ?
    Pd2 Cl7 . 2.299(3) ?
    Pd2 Cl8 . 2.312(3) ?
    O1 H1 . 0.8198 ?
    O1 C2 . 1.397(14) ?
    N1 H1A . 0.8897 ?
    N1 H1B . 0.8901 ?
    N1 H1C . 0.8899 ?
    N1 C1 . 1.494(13) ?
    C1 H1D . 1.0000 ?
    C1 C2 . 1.526(16) ?
    C1 C9 . 1.499(15) ?
    C2 H2 . 1.0000 ?
    C2 C3 . 1.514(16) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C3 C4 . 1.522(17) ?
    C4 C5 . 1.389(15) ?
    C4 C9 . 1.399(16) ?
    C5 H5 . 0.9500 ?
    C5 C6 . 1.410(18) ?
    C6 H6 . 0.9500 ?
    C6 C7 . 1.366(18) ?
    C7 H7 . 0.9500 ?
    C7 C8 . 1.411(17) ?
    C8 H8 . 0.9500 ?
    C8 C9 . 1.398(16) ?
    O2 H2A . 0.8203 ?
    O2 C11 . 1.402(14) ?
    N2 H2B . 0.8899 ?
    N2 H2C . 0.8902 ?
    N2 H2D . 0.8899 ?
    N2 C10 . 1.498(15) ?
    C10 H10 . 1.0000 ?
    C10 C11 . 1.568(16) ?
    C10 C18 . 1.495(15) ?
    C11 H11 . 1.0000 ?
    C11 C12 . 1.532(16) ?
    C12 H12A . 0.9900 ?
    C12 H12B . 0.9900 ?
    C12 C13 . 1.498(17) ?
    C13 C14 . 1.394(16) ?
    C13 C18 . 1.400(17) ?
    C14 H14 . 0.9500 ?
    C14 C15 . 1.407(17) ?
    C15 H15 . 0.9500 ?
    C15 C16 . 1.394(17) ?
    C16 H16 . 0.9500 ?
    C16 C17 . 1.397(17) ?
    C17 H17 . 0.9500 ?
    C17 C18 . 1.379(17) ?
    O3 H3 . 0.8205 ?
    O3 C20 . 1.425(14) ?
    N3 H3C . 0.9100 ?
    N3 H3D . 0.9100 ?
    N3 H3E . 0.9100 ?
    N3 C19 . 1.487(14) ?
    C19 H19 . 1.0000 ?
    C19 C20 . 1.536(16) ?
    C19 C27 . 1.523(16) ?
    C20 H20 . 1.0000 ?
    C20 C21 . 1.544(16) ?
    C21 H21A . 0.9900 ?
    C21 H21B . 0.9900 ?
    C21 C22 . 1.529(16) ?
    C22 C23 . 1.369(16) ?
    C22 C27 . 1.389(16) ?
    C23 H23 . 0.9500 ?
    C23 C24 . 1.389(17) ?
    C24 H24 . 0.9500 ?
    C24 C25 . 1.366(17) ?
    C25 H25 . 0.9500 ?
    C25 C26 . 1.386(16) ?
    C26 H26 . 0.9500 ?
    C26 C27 . 1.390(16) ?
    O4 H4 . 0.8203 ?
    O4 C29 . 1.437(13) ?
    N4 H4A . 0.8896 ?
    N4 H4B . 0.8900 ?
    N4 H4C . 0.8898 ?
    N4 C28 . 1.481(13) ?
    C28 H28 . 1.0000 ?
    C28 C29 . 1.524(16) ?
    C28 C36 . 1.516(15) ?
    C29 H29 . 1.0000 ?
    C29 C30 . 1.530(17) ?
    C30 H30A . 0.9900 ?
    C30 H30B . 0.9900 ?
    C30 C31 . 1.527(17) ?
    C31 C32 . 1.396(17) ?
    C31 C36 . 1.411(17) ?
    C32 H32 . 0.9500 ?
    C32 C33 . 1.376(19) ?
    C33 H33 . 0.9500 ?
    C33 C34 . 1.371(19) ?
    C34 H34 . 0.9500 ?
    C34 C35 . 1.365(17) ?
    C35 H35 . 0.9500 ?
    C35 C36 . 1.377(16) ?
    O5 H5A . 0.8701 ?
    O5 H5B . 0.8700 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Cl2 Pd1 Cl1 . . 92.07(11) ?
    Cl2 Pd1 Cl3 . . 89.58(13) ?
    Cl2 Pd1 Cl4 . . 179.00(12) ?
    Cl3 Pd1 Cl1 . . 177.56(13) ?
    Cl4 Pd1 Cl1 . . 88.45(12) ?
    Cl4 Pd1 Cl3 . . 89.94(12) ?
    Cl5 Pd2 Cl6 . . 87.93(12) ?
    Cl5 Pd2 Cl7 . . 176.74(13) ?
    Cl5 Pd2 Cl8 . . 88.82(11) ?
    Cl6 Pd2 Cl8 . . 176.45(13) ?
    Cl7 Pd2 Cl6 . . 91.92(12) ?
    Cl7 Pd2 Cl8 . . 91.40(12) ?
    C2 O1 H1 . . 109.7 ?
    H1A N1 H1B . . 109.5 ?
    H1A N1 H1C . . 109.5 ?
    H1B N1 H1C . . 109.5 ?
    C1 N1 H1A . . 109.3 ?
    C1 N1 H1B . . 109.6 ?
    C1 N1 H1C . . 109.5 ?
    N1 C1 H1D . . 108.8 ?
    N1 C1 C2 . . 112.2(9) ?
    N1 C1 C9 . . 114.8(10) ?
    C2 C1 H1D . . 108.8 ?
    C9 C1 H1D . . 108.8 ?
    C9 C1 C2 . . 103.4(10) ?
    O1 C2 C1 . . 108.7(9) ?
    O1 C2 H2 . . 111.8 ?
    O1 C2 C3 . . 109.0(10) ?
    C1 C2 H2 . . 111.8 ?
    C3 C2 C1 . . 103.3(10) ?
    C3 C2 H2 . . 111.8 ?
    C2 C3 H3A . . 111.2 ?
    C2 C3 H3B . . 111.2 ?
    C2 C3 C4 . . 102.9(9) ?
    H3A C3 H3B . . 109.1 ?
    C4 C3 H3A . . 111.2 ?
    C4 C3 H3B . . 111.2 ?
    C5 C4 C3 . . 130.1(12) ?
    C5 C4 C9 . . 120.8(13) ?
    C9 C4 C3 . . 109.2(10) ?
    C4 C5 H5 . . 120.6 ?
    C4 C5 C6 . . 118.8(12) ?
    C6 C5 H5 . . 120.6 ?
    C5 C6 H6 . . 120.2 ?
    C7 C6 C5 . . 119.7(12) ?
    C7 C6 H6 . . 120.2 ?
    C6 C7 H7 . . 118.6 ?
    C6 C7 C8 . . 122.8(13) ?
    C8 C7 H7 . . 118.6 ?
    C7 C8 H8 . . 121.6 ?
    C9 C8 C7 . . 116.8(12) ?
    C9 C8 H8 . . 121.6 ?
    C4 C9 C1 . . 108.9(11) ?
    C8 C9 C1 . . 130.1(11) ?
    C8 C9 C4 . . 121.0(11) ?
    C11 O2 H2A . . 109.5 ?
    H2B N2 H2C . . 109.5 ?
    H2B N2 H2D . . 109.5 ?
    H2C N2 H2D . . 109.5 ?
    C10 N2 H2B . . 109.7 ?
    C10 N2 H2C . . 109.6 ?
    C10 N2 H2D . . 109.2 ?
    N2 C10 H10 . . 110.0 ?
    N2 C10 C11 . . 108.4(9) ?
    C11 C10 H10 . . 110.0 ?
    C18 C10 N2 . . 114.7(10) ?
    C18 C10 H10 . . 110.0 ?
    C18 C10 C11 . . 103.4(10) ?
    O2 C11 C10 . . 108.8(10) ?
    O2 C11 H11 . . 111.0 ?
    O2 C11 C12 . . 112.5(10) ?
    C10 C11 H11 . . 111.0 ?
    C12 C11 C10 . . 102.3(9) ?
    C12 C11 H11 . . 111.0 ?
    C11 C12 H12A . . 111.2 ?
    C11 C12 H12B . . 111.2 ?
    H12A C12 H12B . . 109.1 ?
    C13 C12 C11 . . 102.9(10) ?
    C13 C12 H12A . . 111.2 ?
    C13 C12 H12B . . 111.2 ?
    C14 C13 C12 . . 130.7(12) ?
    C14 C13 C18 . . 118.2(12) ?
    C18 C13 C12 . . 111.0(11) ?
    C13 C14 H14 . . 119.9 ?
    C13 C14 C15 . . 120.3(12) ?
    C15 C14 H14 . . 119.9 ?
    C14 C15 H15 . . 120.6 ?
    C16 C15 C14 . . 118.9(11) ?
    C16 C15 H15 . . 120.6 ?
    C15 C16 H16 . . 118.9 ?
    C15 C16 C17 . . 122.2(13) ?
    C17 C16 H16 . . 118.9 ?
    C16 C17 H17 . . 121.5 ?
    C18 C17 C16 . . 117.0(13) ?
    C18 C17 H17 . . 121.5 ?
    C13 C18 C10 . . 108.7(11) ?
    C17 C18 C10 . . 127.7(12) ?
    C17 C18 C13 . . 123.4(11) ?
    C20 O3 H3 . . 109.2 ?
    H3C N3 H3D . . 109.5 ?
    H3C N3 H3E . . 109.5 ?
    H3D N3 H3E . . 109.5 ?
    C19 N3 H3C . . 109.5 ?
    C19 N3 H3D . . 109.5 ?
    C19 N3 H3E . . 109.5 ?
    N3 C19 H19 . . 109.0 ?
    N3 C19 C20 . . 110.6(9) ?
    N3 C19 C27 . . 114.9(10) ?
    C20 C19 H19 . . 109.0 ?
    C27 C19 H19 . . 109.0 ?
    C27 C19 C20 . . 104.3(10) ?
    O3 C20 C19 . . 108.9(10) ?
    O3 C20 H20 . . 112.4 ?
    O3 C20 C21 . . 107.3(9) ?
    C19 C20 H20 . . 112.4 ?
    C19 C20 C21 . . 102.8(9) ?
    C21 C20 H20 . . 112.4 ?
    C20 C21 H21A . . 110.8 ?
    C20 C21 H21B . . 110.8 ?
    H21A C21 H21B . . 108.9 ?
    C22 C21 C20 . . 104.7(10) ?
    C22 C21 H21A . . 110.8 ?
    C22 C21 H21B . . 110.8 ?
    C23 C22 C21 . . 130.2(11) ?
    C23 C22 C27 . . 121.1(12) ?
    C27 C22 C21 . . 108.5(10) ?
    C22 C23 H23 . . 121.0 ?
    C22 C23 C24 . . 118.0(12) ?
    C24 C23 H23 . . 121.0 ?
    C23 C24 H24 . . 119.3 ?
    C25 C24 C23 . . 121.4(11) ?
    C25 C24 H24 . . 119.3 ?
    C24 C25 H25 . . 119.5 ?
    C24 C25 C26 . . 121.1(12) ?
    C26 C25 H25 . . 119.5 ?
    C25 C26 H26 . . 121.2 ?
    C25 C26 C27 . . 117.7(12) ?
    C27 C26 H26 . . 121.2 ?
    C22 C27 C19 . . 110.4(11) ?
    C22 C27 C26 . . 120.7(11) ?
    C26 C27 C19 . . 128.9(11) ?
    C29 O4 H4 . . 109.1 ?
    H4A N4 H4B . . 109.5 ?
    H4A N4 H4C . . 109.5 ?
    H4B N4 H4C . . 109.5 ?
    C28 N4 H4A . . 109.2 ?
    C28 N4 H4B . . 109.6 ?
    C28 N4 H4C . . 109.6 ?
    N4 C28 H28 . . 109.0 ?
    N4 C28 C29 . . 112.5(9) ?
    N4 C28 C36 . . 113.8(9) ?
    C29 C28 H28 . . 109.0 ?
    C36 C28 H28 . . 109.0 ?
    C36 C28 C29 . . 103.4(10) ?
    O4 C29 C28 . . 108.1(9) ?
    O4 C29 H29 . . 111.8 ?
    O4 C29 C30 . . 109.1(10) ?
    C28 C29 H29 . . 111.8 ?
    C28 C29 C30 . . 104.0(10) ?
    C30 C29 H29 . . 111.8 ?
    C29 C30 H30A . . 111.2 ?
    C29 C30 H30B . . 111.2 ?
    H30A C30 H30B . . 109.2 ?
    C31 C30 C29 . . 102.6(10) ?
    C31 C30 H30A . . 111.2 ?
    C31 C30 H30B . . 111.2 ?
    C32 C31 C30 . . 131.2(13) ?
    C32 C31 C36 . . 119.3(13) ?
    C36 C31 C30 . . 109.5(11) ?
    C31 C32 H32 . . 120.1 ?
    C33 C32 C31 . . 119.9(13) ?
    C33 C32 H32 . . 120.1 ?
    C32 C33 H33 . . 119.9 ?
    C34 C33 C32 . . 120.1(13) ?
    C34 C33 H33 . . 119.9 ?
    C33 C34 H34 . . 119.5 ?
    C35 C34 C33 . . 121.0(14) ?
    C35 C34 H34 . . 119.5 ?
    C34 C35 H35 . . 119.7 ?
    C34 C35 C36 . . 120.7(13) ?
    C36 C35 H35 . . 119.7 ?
    C31 C36 C28 . . 108.7(10) ?
    C35 C36 C28 . . 132.2(12) ?
    C35 C36 C31 . . 119.0(12) ?
    H5A O5 H5B . . 104.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 C2 C3 C4 . . . . 82.6(12) ?
    N1 C1 C2 O1 . . . . 42.7(13) ?
    N1 C1 C2 C3 . . . . 158.4(9) ?
    N1 C1 C9 C4 . . . . -145.1(10) ?
    N1 C1 C9 C8 . . . . 34.0(18) ?
    C1 C2 C3 C4 . . . . -32.8(12) ?
    C2 C1 C9 C4 . . . . -22.7(13) ?
    C2 C1 C9 C8 . . . . 156.4(12) ?
    C2 C3 C4 C5 . . . . -161.2(14) ?
    C2 C3 C4 C9 . . . . 19.9(14) ?
    C3 C4 C5 C6 . . . . 179.2(13) ?
    C3 C4 C9 C1 . . . . 1.8(14) ?
    C3 C4 C9 C8 . . . . -177.4(11) ?
    C4 C5 C6 C7 . . . . -1(2) ?
    C5 C4 C9 C1 . . . . -177.3(11) ?
    C5 C4 C9 C8 . . . . 3.5(19) ?
    C5 C6 C7 C8 . . . . 2(2) ?
    C6 C7 C8 C9 . . . . -0.9(19) ?
    C7 C8 C9 C1 . . . . 178.9(12) ?
    C7 C8 C9 C4 . . . . -2.1(17) ?
    C9 C1 C2 O1 . . . . -81.5(11) ?
    C9 C1 C2 C3 . . . . 34.2(12) ?
    C9 C4 C5 C6 . . . . -2(2) ?
    O2 C11 C12 C13 . . . . 84.6(12) ?
    N2 C10 C11 O2 . . . . 35.4(13) ?
    N2 C10 C11 C12 . . . . 154.6(10) ?
    N2 C10 C18 C13 . . . . -138.5(11) ?
    N2 C10 C18 C17 . . . . 47.6(18) ?
    C10 C11 C12 C13 . . . . -32.0(12) ?
    C11 C10 C18 C13 . . . . -20.7(13) ?
    C11 C10 C18 C17 . . . . 165.4(13) ?
    C11 C12 C13 C14 . . . . -163.2(13) ?
    C11 C12 C13 C18 . . . . 20.9(14) ?
    C12 C13 C14 C15 . . . . -173.1(13) ?
    C12 C13 C18 C10 . . . . 0.2(15) ?
    C12 C13 C18 C17 . . . . 174.4(12) ?
    C13 C14 C15 C16 . . . . -1.8(19) ?
    C14 C13 C18 C10 . . . . -176.3(11) ?
    C14 C13 C18 C17 . . . . -2(2) ?
    C14 C15 C16 C17 . . . . 0(2) ?
    C15 C16 C17 C18 . . . . 0(2) ?
    C16 C17 C18 C10 . . . . 173.9(13) ?
    C16 C17 C18 C13 . . . . 1(2) ?
    C18 C10 C11 O2 . . . . -86.7(11) ?
    C18 C10 C11 C12 . . . . 32.5(12) ?
    C18 C13 C14 C15 . . . . 2.5(19) ?
    O3 C20 C21 C22 . . . . 85.6(11) ?
    N3 C19 C20 O3 . . . . 38.7(13) ?
    N3 C19 C20 C21 . . . . 152.3(10) ?
    N3 C19 C27 C22 . . . . -138.8(11) ?
    N3 C19 C27 C26 . . . . 42.4(17) ?
    C19 C20 C21 C22 . . . . -29.2(12) ?
    C20 C19 C27 C22 . . . . -17.6(13) ?
    C20 C19 C27 C26 . . . . 163.6(12) ?
    C20 C21 C22 C23 . . . . -165.7(13) ?
    C20 C21 C22 C27 . . . . 19.5(13) ?
    C21 C22 C23 C24 . . . . -175.5(12) ?
    C21 C22 C27 C19 . . . . -1.2(14) ?
    C21 C22 C27 C26 . . . . 177.7(11) ?
    C22 C23 C24 C25 . . . . 1(2) ?
    C23 C22 C27 C19 . . . . -176.6(11) ?
    C23 C22 C27 C26 . . . . 2.3(19) ?
    C23 C24 C25 C26 . . . . -2(2) ?
    C24 C25 C26 C27 . . . . 3(2) ?
    C25 C26 C27 C19 . . . . 175.4(12) ?
    C25 C26 C27 C22 . . . . -3.3(18) ?
    C27 C19 C20 O3 . . . . -85.3(11) ?
    C27 C19 C20 C21 . . . . 28.3(12) ?
    C27 C22 C23 C24 . . . . -1.2(19) ?
    O4 C29 C30 C31 . . . . 83.0(11) ?
    N4 C28 C29 O4 . . . . 40.6(13) ?
    N4 C28 C29 C30 . . . . 156.4(10) ?
    N4 C28 C36 C31 . . . . -143.9(10) ?
    N4 C28 C36 C35 . . . . 38.1(18) ?
    C28 C29 C30 C31 . . . . -32.2(12) ?
    C29 C28 C36 C31 . . . . -21.6(12) ?
    C29 C28 C36 C35 . . . . 160.4(13) ?
    C29 C30 C31 C32 . . . . -162.0(14) ?
    C29 C30 C31 C36 . . . . 19.6(13) ?
    C30 C31 C32 C33 . . . . 179.7(13) ?
    C30 C31 C36 C28 . . . . 1.2(14) ?
    C30 C31 C36 C35 . . . . 179.4(11) ?
    C31 C32 C33 C34 . . . . 2(2) ?
    C32 C31 C36 C28 . . . . -177.5(12) ?
    C32 C31 C36 C35 . . . . 0.8(19) ?
    C32 C33 C34 C35 . . . . 0(2) ?
    C33 C34 C35 C36 . . . . -1(2) ?
    C34 C35 C36 C28 . . . . 178.5(13) ?
    C34 C35 C36 C31 . . . . 0.7(19) ?
    C36 C28 C29 O4 . . . . -82.7(11) ?
    C36 C28 C29 C30 . . . . 33.2(11) ?
    C36 C31 C32 C33 . . . . -2(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1 H1 Cl4 1_565 0.82 2.57 3.116(9) 126
    N1 H1B Cl6 . 0.89 2.43 3.177(10) 141
    O2 H2A O4 . 0.82 2.13 2.870(11) 150
    O3 H3 O1 . 0.82 2.01 2.779(11) 155
    N3 H3C Cl6 . 0.91 2.41 3.185(11) 144
    N3 H3E O5 1_565 0.91 1.90 2.766(12) 157
    O4 H4 Cl5 . 0.82 2.48 3.110(9) 134
    N4 H4A O5 . 0.89 1.92 2.804(12) 171
    N4 H4C Cl5 1_545 0.89 2.44 3.111(11) 132
    O5 H5A Cl8 . 0.87 2.32 3.156(10) 161
    O5 H5B Cl3 1_655 0.87 2.36 3.192(10) 160
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_shelxl_version_number        2.014
