#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318264.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_4318264
loop_
_publ_author_name
'Zengquan Qin'
'Michael C. Jennings'
'Richard J. Puddephatt'
_publ_section_title
;
 Molecular Triangle of Palladium(II) and Its Anion Binding Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3967
_journal_page_last               3974
_journal_paper_doi               10.1021/ic020227q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C74.25 H94.5 Cl3 N12 O17.75 Pd3'
_chemical_formula_weight         1864.67
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   58.3769(8)
_cell_length_b                   58.3769(8)
_cell_length_c                   16.4532(2)
_cell_measurement_temperature    200(2)
_cell_volume                     48558.3(11)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega 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  0.119
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            108674
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.8397
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             17190
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         17098
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          2.474
_refine_ls_shift/su_mean         0.045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1353P)²+337.9854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2088
_refine_ls_wR_factor_ref         0.2404
_reflns_number_gt                11035
_reflns_number_total             17098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020227q_4.cif
_cod_data_source_block           complex5c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        48558.2(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C74.25 H94.50 Cl3 N12 O17.75 Pd3'
_cod_database_code               4318264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
PdA Pd 0.116825(12) -0.143715(12) 0.85205(3) 0.0425(2) Uani 1 1 d . . .
PdB Pd 0.005153(11) -0.225066(12) 0.83629(3) 0.0412(2) Uani 1 1 d . . .
PdC Pd 0.052446(12) -0.154350(12) 0.55771(3) 0.0430(2) Uani 1 1 d . . .
N1A N 0.15370(12) -0.12595(12) 0.8057(4) 0.0445(16) Uani 1 1 d . . .
C2A C 0.16211(17) -0.11050(17) 0.7396(5) 0.054(2) Uani 1 1 d . . .
H2AA H 0.1498 -0.1077 0.7100 0.065 Uiso 1 1 calc R . .
C3A C 0.18768(17) -0.09857(18) 0.7131(5) 0.058(2) Uani 1 1 d . . .
H3AA H 0.1926 -0.0877 0.6659 0.069 Uiso 1 1 calc R . .
C4A C 0.20670(15) -0.10194(16) 0.7538(4) 0.047(2) Uani 1 1 d . . .
C5A C 0.19750(16) -0.11842(16) 0.8221(4) 0.047(2) Uani 1 1 d . . .
H5AA H 0.2094 -0.1219 0.8517 0.056 Uiso 1 1 calc R . .
C6A C 0.17144(14) -0.12971(15) 0.8476(4) 0.0396(18) Uani 1 1 d . . .
C7A C 0.16115(15) -0.14518(15) 0.9230(4) 0.0412(18) Uani 1 1 d . . .
C8A C 0.17629(16) -0.14843(15) 0.9801(4) 0.0437(19) Uani 1 1 d . . .
H8AA H 0.1944 -0.1422 0.9690 0.052 Uiso 1 1 calc R . .
C9A C 0.16578(15) -0.16059(16) 1.0534(5) 0.0458(19) Uani 1 1 d . . .
C10A C 0.13920(17) -0.16968(17) 1.0650(5) 0.052(2) Uani 1 1 d . . .
H10A H 0.1311 -0.1783 1.1145 0.063 Uiso 1 1 calc R . .
C11A C 0.12432(16) -0.16653(16) 1.0062(5) 0.049(2) Uani 1 1 d . . .
H11A H 0.1060 -0.1733 1.0156 0.059 Uiso 1 1 calc R . .
N12A N 0.13500(12) -0.15408(13) 0.9356(4) 0.0456(16) Uani 1 1 d . . .
C13A C 0.23519(17) -0.08704(18) 0.7274(5) 0.057(2) Uani 1 1 d . . .
C14A C 0.2374(2) -0.0900(2) 0.6349(5) 0.079(3) Uani 1 1 d . . .
H14A H 0.2311 -0.1086 0.6218 0.118 Uiso 1 1 calc R . .
H14B H 0.2559 -0.0792 0.6182 0.118 Uiso 1 1 calc R . .
H14C H 0.2266 -0.0840 0.6061 0.118 Uiso 1 1 calc R . .
C15A C 0.25197(17) -0.0961(2) 0.7722(6) 0.074(3) Uani 1 1 d . . .
H15A H 0.2505 -0.0942 0.8309 0.111 Uiso 1 1 calc R . .
H15B H 0.2705 -0.0852 0.7555 0.111 Uiso 1 1 calc R . .
H15C H 0.2457 -0.1147 0.7592 0.111 Uiso 1 1 calc R . .
C16A C 0.2449(2) -0.0581(2) 0.7432(7) 0.084(3) Uani 1 1 d . . .
H16A H 0.2437 -0.0554 0.8014 0.125 Uiso 1 1 calc R . .
H16B H 0.2340 -0.0526 0.7127 0.125 Uiso 1 1 calc R . .
H16C H 0.2634 -0.0476 0.7257 0.125 Uiso 1 1 calc R . .
C17A C 0.18345(16) -0.16282(17) 1.1192(5) 0.051(2) Uani 1 1 d . . .
C18A C 0.19694(19) -0.1778(2) 1.0863(5) 0.067(3) Uani 1 1 d . . .
H18A H 0.2070 -0.1689 1.0373 0.101 Uiso 1 1 calc R . .
H18B H 0.1835 -0.1960 1.0729 0.101 Uiso 1 1 calc R . .
H18C H 0.2089 -0.1780 1.1276 0.101 Uiso 1 1 calc R . .
C19A C 0.1678(2) -0.1769(2) 1.1960(5) 0.072(3) Uani 1 1 d . . .
H19A H 0.1593 -0.1673 1.2178 0.108 Uiso 1 1 calc R . .
H19B H 0.1799 -0.1772 1.2368 0.108 Uiso 1 1 calc R . .
H19C H 0.1543 -0.1950 1.1825 0.108 Uiso 1 1 calc R . .
C20A C 0.20425(18) -0.13495(19) 1.1411(5) 0.061(2) Uani 1 1 d . . .
H20A H 0.2144 -0.1258 1.0925 0.092 Uiso 1 1 calc R . .
H20B H 0.2162 -0.1354 1.1821 0.092 Uiso 1 1 calc R . .
H20C H 0.1957 -0.1255 1.1631 0.092 Uiso 1 1 calc R . .
N21A N 0.08014(12) -0.16204(13) 0.9034(3) 0.0440(16) Uani 1 1 d . . .
C22A C 0.06004(15) -0.18404(15) 0.8757(4) 0.0410(18) Uani 1 1 d . . .
H22A H 0.0640 -0.1935 0.8365 0.049 Uiso 1 1 calc R . .
N23A N 0.03525(12) -0.19425(13) 0.8965(3) 0.0427(15) Uani 1 1 d . . .
C24A C 0.02816(18) -0.18113(18) 0.9542(5) 0.054(2) Uani 1 1 d . . .
C25A C 0.04932(18) -0.15785(18) 0.9873(5) 0.057(2) Uani 1 1 d . . .
H25A H 0.0456 -0.1488 1.0286 0.068 Uiso 1 1 calc R . .
C26A C 0.07471(18) -0.14783(18) 0.9626(5) 0.051(2) Uani 1 1 d . . .
O27A O 0.0941(3) -0.1268(3) 0.9833(8) 0.076(4) Uani 0.50 1 d P . .
O28A O 0.0036(2) -0.1910(2) 0.9689(6) 0.056(3) Uani 0.50 1 d P . .
N1B N 0.00209(12) -0.25369(13) 0.9097(3) 0.0427(16) Uani 1 1 d . . .
C2B C 0.01488(16) -0.25036(18) 0.9806(5) 0.051(2) Uani 1 1 d . . .
H2BA H 0.0268 -0.2329 0.9988 0.061 Uiso 1 1 calc R . .
C3B C 0.01112(17) -0.27171(18) 1.0279(5) 0.053(2) Uani 1 1 d . . .
H3BA H 0.0204 -0.2687 1.0778 0.063 Uiso 1 1 calc R . .
C4B C -0.00576(15) -0.29703(17) 1.0031(4) 0.0441(19) Uani 1 1 d . A .
C5B C -0.01897(15) -0.30059(16) 0.9293(4) 0.0439(19) Uani 1 1 d . . .
H5BA H -0.0305 -0.3179 0.9096 0.053 Uiso 1 1 calc R . .
C6B C -0.01528(15) -0.27902(17) 0.8853(4) 0.0439(19) Uani 1 1 d . . .
C7B C -0.02937(15) -0.28038(16) 0.8098(4) 0.0423(19) Uani 1 1 d . . .
C8B C -0.04775(17) -0.30408(17) 0.7726(5) 0.050(2) Uani 1 1 d . . .
H8BA H -0.0511 -0.3205 0.7949 0.060 Uiso 1 1 calc R . .
C9B C -0.06115(16) -0.30380(17) 0.7030(5) 0.048(2) Uani 1 1 d . . .
C10B C -0.05539(17) -0.27898(18) 0.6743(5) 0.057(2) Uani 1 1 d . . .
H10B H -0.0643 -0.2777 0.6278 0.068 Uiso 1 1 calc R . .
C11B C -0.03688(16) -0.25627(17) 0.7129(5) 0.051(2) Uani 1 1 d . . .
H11B H -0.0333 -0.2397 0.6916 0.061 Uiso 1 1 calc R . .
N12B N -0.02368(12) -0.25652(13) 0.7791(3) 0.0424(15) Uani 1 1 d . . .
C13B C -0.01034(17) -0.32153(18) 1.0529(5) 0.050(2) Uani 1 1 d . . .
C14B C 0.0045(5) -0.3136(4) 1.1352(10) 0.080(6) Uani 0.60 1 d P A 1
H14D H -0.0060 -0.3102 1.1750 0.120 Uiso 0.60 1 calc PR A 1
H14E H 0.0217 -0.2976 1.1280 0.120 Uiso 0.60 1 calc PR A 1
H14F H 0.0071 -0.3280 1.1548 0.120 Uiso 0.60 1 calc PR A 1
C15B C -0.0393(4) -0.3394(4) 1.0684(11) 0.074(5) Uani 0.60 1 d P A 1
H15D H -0.0489 -0.3301 1.0551 0.111 Uiso 0.60 1 calc PR A 1
H15E H -0.0421 -0.3445 1.1259 0.111 Uiso 0.60 1 calc PR A 1
H15F H -0.0459 -0.3552 1.0345 0.111 Uiso 0.60 1 calc PR A 1
C16B C -0.0016(4) -0.3371(3) 1.0044(10) 0.066(4) Uani 0.60 1 d P A 1
H16D H -0.0158 -0.3486 0.9669 0.098 Uiso 0.60 1 calc PR A 1
H16E H 0.0024 -0.3479 1.0408 0.098 Uiso 0.60 1 calc PR A 1
H16F H 0.0142 -0.3250 0.9734 0.098 Uiso 0.60 1 calc PR A 1
C14B C -0.0298(7) -0.3480(6) 1.0127(18) 0.097(10) Uani 0.40 1 d P A 2
H14G H -0.0473 -0.3496 1.0090 0.145 Uiso 0.40 1 calc PR A 2
H14H H -0.0310 -0.3626 1.0454 0.145 Uiso 0.40 1 calc PR A 2
H14I H -0.0235 -0.3487 0.9580 0.145 Uiso 0.40 1 calc PR A 2
C15B C 0.0184(9) -0.3190(10) 1.062(4) 0.19(3) Uani 0.40 1 d P A 2
H15G H 0.0235 -0.3235 1.0104 0.284 Uiso 0.40 1 calc PR A 2
H15H H 0.0176 -0.3311 1.1045 0.284 Uiso 0.40 1 calc PR A 2
H15I H 0.0314 -0.3008 1.0771 0.284 Uiso 0.40 1 calc PR A 2
C16B C -0.0203(14) -0.3205(10) 1.132(3) 0.18(3) Uani 0.40 1 d P A 2
H16G H -0.0373 -0.3210 1.1255 0.277 Uiso 0.40 1 calc PR A 2
H16H H -0.0077 -0.3040 1.1589 0.277 Uiso 0.40 1 calc PR A 2
H16I H -0.0229 -0.3356 1.1640 0.277 Uiso 0.40 1 calc PR A 2
C17B C -0.08016(18) -0.32881(18) 0.6561(5) 0.059(2) Uani 1 1 d . . .
C18B C -0.0665(2) -0.3290(3) 0.5783(7) 0.102(4) Uani 1 1 d . . .
H18D H -0.0504 -0.3296 0.5914 0.152 Uiso 1 1 calc R . .
H18E H -0.0618 -0.3130 0.5469 0.152 Uiso 1 1 calc R . .
H18F H -0.0783 -0.3446 0.5461 0.152 Uiso 1 1 calc R . .
C19B C -0.0880(2) -0.3536(2) 0.7053(7) 0.085(3) Uani 1 1 d . . .
H19D H -0.0722 -0.3546 0.7184 0.128 Uiso 1 1 calc R . .
H19E H -0.1003 -0.3691 0.6736 0.128 Uiso 1 1 calc R . .
H19F H -0.0966 -0.3529 0.7557 0.128 Uiso 1 1 calc R . .
C20B C -0.10577(18) -0.3282(2) 0.6370(6) 0.072(3) Uani 1 1 d . . .
H20D H -0.1145 -0.3283 0.6879 0.108 Uiso 1 1 calc R . .
H20E H -0.1177 -0.3438 0.6048 0.108 Uiso 1 1 calc R . .
H20F H -0.1014 -0.3122 0.6061 0.108 Uiso 1 1 calc R . .
N21B N 0.00572(12) -0.19786(13) 0.7582(4) 0.0440(16) Uani 1 1 d . . .
C22B C 0.02168(15) -0.18912(15) 0.6936(4) 0.0422(18) Uani 1 1 d . . .
H22B H 0.0322 -0.1970 0.6823 0.051 Uiso 1 1 calc R . .
N23B N 0.02383(13) -0.17030(13) 0.6443(3) 0.0464(16) Uani 1 1 d . . .
C24B C 0.00887(18) -0.1580(2) 0.6590(5) 0.061(2) Uani 1 1 d . . .
C25B C -0.00806(19) -0.1668(2) 0.7249(6) 0.065(3) Uani 1 1 d . . .
H25B H -0.0188 -0.1592 0.7356 0.078 Uiso 1 1 calc R . .
C26B C -0.00973(17) -0.18669(19) 0.7760(5) 0.055(2) Uani 1 1 d . . .
O27B O -0.0222(3) -0.1938(3) 0.8422(8) 0.082(4) Uani 0.50 1 d P . .
O28B O 0.0120(2) -0.1402(3) 0.6109(7) 0.065(3) Uani 0.50 1 d P . .
N1C N 0.02883(13) -0.17203(14) 0.4626(4) 0.0489(17) Uani 1 1 d . . .
C2C C 0.00227(17) -0.1872(2) 0.4640(5) 0.063(3) Uani 1 1 d . . .
H2CA H -0.0065 -0.1918 0.5151 0.075 Uiso 1 1 calc R . .
C3C C -0.01259(18) -0.1962(2) 0.3944(5) 0.069(3) Uani 1 1 d . . .
H3CA H -0.0313 -0.2067 0.3980 0.082 Uiso 1 1 calc R . .
C4C C -0.00059(17) -0.1902(2) 0.3196(5) 0.066(3) Uani 1 1 d . . .
C5C C 0.02686(17) -0.17492(19) 0.3182(5) 0.062(3) Uani 1 1 d . . .
H5CA H 0.0360 -0.1707 0.2677 0.074 Uiso 1 1 calc R . .
C6C C 0.04077(15) -0.16595(17) 0.3890(4) 0.048(2) Uani 1 1 d . . .
C7C C 0.06956(16) -0.14791(16) 0.3923(4) 0.0454(19) Uani 1 1 d . . .
C8C C 0.08558(16) -0.13992(16) 0.3239(5) 0.050(2) Uani 1 1 d . . .
H8CA H 0.0784 -0.1467 0.2718 0.060 Uiso 1 1 calc R . .
C9C C 0.11263(16) -0.12163(17) 0.3328(5) 0.050(2) Uani 1 1 d . . .
C10C C 0.12204(17) -0.11310(17) 0.4105(5) 0.054(2) Uani 1 1 d . . .
H10C H 0.1402 -0.1007 0.4188 0.065 Uiso 1 1 calc R . .
C11C C 0.10515(16) -0.12249(16) 0.4756(5) 0.050(2) Uani 1 1 d . . .
H11C H 0.1122 -0.1165 0.5285 0.060 Uiso 1 1 calc R . .
N12C N 0.07950(12) -0.13955(12) 0.4682(3) 0.0423(15) Uani 1 1 d . . .
C13C C -0.0168(2) -0.2008(3) 0.2403(6) 0.090(4) Uani 1 1 d . . .
C14C C -0.0435(2) -0.2033(4) 0.2504(7) 0.171(9) Uani 1 1 d . . .
H14J H -0.0526 -0.2148 0.2969 0.257 Uiso 1 1 calc R . .
H14K H -0.0540 -0.2111 0.2010 0.257 Uiso 1 1 calc R . .
H14L H -0.0414 -0.1858 0.2597 0.257 Uiso 1 1 calc R . .
C15C C -0.0203(4) -0.2283(3) 0.2268(10) 0.183(9) Uani 1 1 d . . .
H15J H -0.0297 -0.2397 0.2731 0.274 Uiso 1 1 calc R . .
H15K H -0.0029 -0.2268 0.2217 0.274 Uiso 1 1 calc R . .
H15L H -0.0305 -0.2360 0.1770 0.274 Uiso 1 1 calc R . .
C16C C -0.0026(2) -0.1832(3) 0.1689(6) 0.135(7) Uani 1 1 d . . .
H16J H -0.0133 -0.1905 0.1197 0.203 Uiso 1 1 calc R . .
H16K H 0.0145 -0.1822 0.1617 0.203 Uiso 1 1 calc R . .
H16L H 0.0002 -0.1654 0.1789 0.203 Uiso 1 1 calc R . .
C17C C 0.13134(18) -0.11132(18) 0.2595(5) 0.058(2) Uani 1 1 d . . .
C18C C 0.1522(3) -0.1199(3) 0.2714(8) 0.124(5) Uani 1 1 d . . .
H18G H 0.1435 -0.1392 0.2711 0.187 Uiso 1 1 calc R . .
H18H H 0.1612 -0.1131 0.3236 0.187 Uiso 1 1 calc R . .
H18I H 0.1652 -0.1127 0.2272 0.187 Uiso 1 1 calc R . .
C19C C 0.1169(2) -0.1223(2) 0.1799(6) 0.097(4) Uani 1 1 d . . .
H19G H 0.1085 -0.1417 0.1804 0.145 Uiso 1 1 calc R . .
H19H H 0.1295 -0.1152 0.1348 0.145 Uiso 1 1 calc R . .
H19I H 0.1034 -0.1172 0.1729 0.145 Uiso 1 1 calc R . .
C20C C 0.1448(2) -0.0812(2) 0.2592(6) 0.084(3) Uani 1 1 d . . .
H20G H 0.1569 -0.0742 0.2130 0.126 Uiso 1 1 calc R . .
H20H H 0.1547 -0.0743 0.3099 0.126 Uiso 1 1 calc R . .
H20I H 0.1314 -0.0759 0.2546 0.126 Uiso 1 1 calc R . .
N21C N 0.07738(13) -0.13305(13) 0.6497(4) 0.0446(16) Uani 1 1 d . . .
C22C C 0.08867(15) -0.14193(16) 0.7009(4) 0.0440(19) Uani 1 1 d . . .
H22C H 0.0875 -0.1584 0.6889 0.053 Uiso 1 1 calc R . .
N23C N 0.10152(13) -0.12946(13) 0.7679(3) 0.0459(16) Uani 1 1 d . . .
C24C C 0.10257(19) -0.10601(17) 0.7891(5) 0.059(2) Uani 1 1 d . . .
C25C C 0.0913(2) -0.09581(18) 0.7373(5) 0.067(3) Uani 1 1 d . . .
H25C H 0.0924 -0.0794 0.7499 0.080 Uiso 1 1 calc R . .
C26C C 0.07845(19) -0.10929(18) 0.6672(5) 0.061(2) Uani 1 1 d . . .
O27C O 0.0666(3) -0.1020(3) 0.6178(9) 0.092(5) Uani 0.50 1 d P . .
O28C O 0.1132(2) -0.0959(2) 0.8587(6) 0.055(3) Uani 0.50 1 d P . .
Cl3 Cl 0.18203(9) -0.06835(9) 0.5174(3) 0.1394(15) Uani 1 1 d . . .
O31 O 0.18000(11) -0.05295(10) 0.4549(3) 0.0512(14) Uani 1 1 d . . .
O32 O 0.18298(12) -0.09047(11) 0.4818(3) 0.0563(15) Uani 1 1 d . . .
O33 O 0.16029(10) -0.07782(11) 0.5701(3) 0.0507(14) Uani 1 1 d . . .
O34 O 0.20569(11) -0.05298(11) 0.5625(4) 0.0674(18) Uani 1 1 d . . .
Cl4 Cl 0.06265(6) -0.20197(7) 1.15185(19) 0.0962(9) Uani 1 1 d . . .
O41 O 0.08756(12) -0.19580(15) 1.1839(4) 0.083(2) Uani 1 1 d . . .
O42 O 0.04235(14) -0.22639(15) 1.1779(5) 0.100(3) Uani 1 1 d . . .
O43 O 0.06478(13) -0.20327(14) 1.0628(3) 0.0745(19) Uani 1 1 d . . .
O44 O 0.05815(16) -0.18065(15) 1.1650(4) 0.089(2) Uani 1 1 d . . .
Cl5 Cl 0.07167(6) -0.21648(6) 0.68263(18) 0.0845(8) Uani 1 1 d . . .
O51 O 0.09367(11) -0.19711(13) 0.7336(4) 0.0677(17) Uani 1 1 d . . .
O52 O 0.04852(11) -0.22744(12) 0.7326(3) 0.0591(15) Uani 1 1 d . . .
O53 O 0.06885(13) -0.20215(13) 0.6172(4) 0.0700(18) Uani 1 1 d . . .
O54 O 0.07717(16) -0.23573(14) 0.6565(5) 0.101(3) Uani 1 1 d . . .
C61 C -0.0756(5) -0.2676(5) 0.9061(13) 0.171(10) Uiso 0.75 1 d PD . .
H61A H -0.0793 -0.2557 0.8737 0.256 Uiso 0.75 1 calc PR . .
H61B H -0.0911 -0.2854 0.9058 0.256 Uiso 0.75 1 calc PR . .
H61C H -0.0604 -0.2681 0.8829 0.256 Uiso 0.75 1 calc PR . .
C62 C -0.0699(3) -0.2584(4) 0.9852(13) 0.154(9) Uiso 0.75 1 d PD . .
C63 C -0.0640(4) -0.2772(4) 1.0237(12) 0.138(7) Uiso 0.75 1 d PD . .
H63A H -0.0615 -0.2737 1.0822 0.207 Uiso 0.75 1 calc PR . .
H63B H -0.0477 -0.2754 1.0003 0.207 Uiso 0.75 1 calc PR . .
H63C H -0.0786 -0.2952 1.0146 0.207 Uiso 0.75 1 calc PR . .
O64 O -0.0693(4) -0.2371(4) 1.0039(12) 0.221(9) Uiso 0.75 1 d PD . .
C71 C -0.0833(3) -0.4087(3) 0.8892(9) 0.139(5) Uiso 1 1 d D . .
H71A H -0.0796 -0.3993 0.9412 0.209 Uiso 1 1 calc R . .
H71B H -0.0791 -0.4229 0.8935 0.209 Uiso 1 1 calc R . .
H71C H -0.1021 -0.4162 0.8759 0.209 Uiso 1 1 calc R . .
C72 C -0.0674(2) -0.3905(3) 0.8263(8) 0.102(4) Uiso 1 1 d D . .
C73 C -0.0728(4) -0.4033(4) 0.7460(10) 0.174(7) Uiso 1 1 d D . .
H73A H -0.0616 -0.3903 0.7051 0.261 Uiso 1 1 calc R . .
H73B H -0.0914 -0.4103 0.7319 0.261 Uiso 1 1 calc R . .
H73C H -0.0689 -0.4178 0.7476 0.261 Uiso 1 1 calc R . .
O74 O -0.0528(2) -0.3668(2) 0.8399(6) 0.124(3) Uiso 1 1 d D . .
C81 C 0.0816(8) -0.0740(9) 0.462(3) 0.49(3) Uiso 1 1 d D . .
H81A H 0.0828 -0.0854 0.4208 0.740 Uiso 1 1 calc R . .
H81B H 0.0737 -0.0642 0.4385 0.740 Uiso 1 1 calc R . .
H81C H 0.0705 -0.0850 0.5073 0.740 Uiso 1 1 calc R . .
C82 C 0.1073(8) -0.0560(7) 0.492(2) 0.44(3) Uiso 1 1 d D . .
C83 C 0.1070(12) -0.0371(10) 0.551(3) 0.60(5) Uiso 1 1 d D . .
H83A H 0.1250 -0.0222 0.5580 0.906 Uiso 1 1 calc R . .
H83B H 0.1002 -0.0460 0.6033 0.906 Uiso 1 1 calc R . .
H83C H 0.0955 -0.0305 0.5308 0.906 Uiso 1 1 calc R . .
O84 O 0.1261(9) -0.0582(12) 0.469(4) 0.94(6) Uiso 1 1 d D . .
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N12A PdA N1A 79.9(2) . . ?
N12A PdA N23C 174.3(3) . . ?
N1A PdA N23C 96.1(2) . . ?
N12A PdA N21A 97.6(2) . . ?
N1A PdA N21A 177.5(2) . . ?
N23C PdA N21A 86.3(2) . . ?
N1B PdB N12B 80.5(2) . . ?
N1B PdB N21B 175.9(3) . . ?
N12B PdB N21B 95.6(2) . . ?
N1B PdB N23A 97.0(2) . . ?
N12B PdB N23A 177.0(3) . . ?
N21B PdB N23A 87.0(2) . . ?
N1C PdC N12C 80.7(3) . . ?
N1C PdC N23B 96.6(3) . . ?
N12C PdC N23B 177.4(3) . . ?
N1C PdC N21C 174.6(3) . . ?
N12C PdC N21C 96.5(2) . . ?
N23B PdC N21C 86.1(2) . . ?
C2A N1A C6A 118.1(7) . . ?
C2A N1A PdA 126.3(6) . . ?
C6A N1A PdA 115.6(5) . . ?
N1A C2A C3A 122.9(8) . . ?
C2A C3A C4A 121.3(7) . . ?
C3A C4A C5A 115.1(7) . . ?
C3A C4A C13A 120.5(7) . . ?
C5A C4A C13A 124.3(7) . . ?
C6A C5A C4A 121.5(7) . . ?
N1A C6A C5A 121.1(7) . . ?
N1A C6A C7A 114.8(6) . . ?
C5A C6A C7A 124.0(7) . . ?
N12A C7A C8A 121.5(7) . . ?
N12A C7A C6A 113.5(6) . . ?
C8A C7A C6A 124.8(7) . . ?
C7A C8A C9A 121.4(7) . . ?
C8A C9A C10A 116.4(7) . . ?
C8A C9A C17A 120.8(7) . . ?
C10A C9A C17A 122.7(7) . . ?
C11A C10A C9A 121.1(7) . . ?
N12A C11A C10A 121.8(8) . . ?
C11A N12A C7A 117.8(6) . . ?
C11A N12A PdA 125.6(5) . . ?
C7A N12A PdA 116.2(5) . . ?
C4A C13A C16A 106.6(8) . . ?
C4A C13A C15A 112.2(7) . . ?
C16A C13A C15A 111.0(8) . . ?
C4A C13A C14A 110.5(7) . . ?
C16A C13A C14A 106.7(8) . . ?
C15A C13A C14A 109.6(8) . . ?
C20A C17A C19A 108.8(7) . . ?
C20A C17A C18A 109.4(7) . . ?
C19A C17A C18A 109.0(7) . . ?
C20A C17A C9A 106.7(7) . . ?
C19A C17A C9A 112.2(7) . . ?
C18A C17A C9A 110.7(7) . . ?
C22A N21A C26A 117.4(7) . . ?
C22A N21A PdA 124.0(5) . . ?
C26A N21A PdA 117.6(5) . . ?
N23A C22A N21A 126.9(7) . . ?
C22A N23A C24A 119.3(7) . . ?
C22A N23A PdB 123.1(5) . . ?
C24A N23A PdB 116.8(5) . . ?
O28A C24A N23A 117.0(9) . . ?
O28A C24A C25A 127.5(9) . . ?
N23A C24A C25A 115.5(8) . . ?
C26A C25A C24A 122.8(8) . . ?
O27A C26A C25A 127.5(10) . . ?
O27A C26A N21A 114.3(9) . . ?
C25A C26A N21A 118.1(8) . . ?
C2B N1B C6B 117.9(7) . . ?
C2B N1B PdB 126.3(6) . . ?
C6B N1B PdB 115.7(5) . . ?
N1B C2B C3B 121.9(8) . . ?
C4B C3B C2B 120.5(7) . . ?
C3B C4B C5B 117.8(7) . . ?
C3B C4B C13B 122.6(7) . . ?
C5B C4B C13B 119.6(7) . . ?
C6B C5B C4B 120.0(8) . . ?
C5B C6B N1B 121.8(7) . . ?
C5B C6B C7B 124.7(8) . . ?
N1B C6B C7B 113.5(7) . . ?
N12B C7B C8B 121.6(7) . . ?
N12B C7B C6B 114.6(7) . . ?
C8B C7B C6B 123.8(7) . . ?
C9B C8B C7B 120.4(8) . . ?
C8B C9B C10B 116.4(8) . . ?
C8B C9B C17B 123.2(8) . . ?
C10B C9B C17B 120.3(7) . . ?
C11B C10B C9B 120.7(7) . . ?
N12B C11B C10B 122.9(8) . . ?
C11B N12B C7B 117.9(7) . . ?
C11B N12B PdB 126.7(6) . . ?
C7B N12B PdB 115.4(5) . . ?
C16B C13B C16B 142.0(16) . . ?
C16B C13B C15B 62(3) . . ?
C16B C13B C15B 106.3(13) . . ?
C16B C13B C14B 109(3) . . ?
C16B C13B C14B 57.2(14) . . ?
C15B C13B C14B 50.5(14) . . ?
C16B C13B C14B 51(3) . . ?
C16B C13B C14B 110.1(12) . . ?
C15B C13B C14B 109.0(12) . . ?
C14B C13B C14B 134.4(14) . . ?
C16B C13B C4B 108.8(15) . . ?
C16B C13B C4B 109.1(8) . . ?
C15B C13B C4B 110.2(9) . . ?
C14B C13B C4B 113.6(12) . . ?
C14B C13B C4B 111.9(10) . . ?
C16B C13B C15B 110(3) . . ?
C16B C13B C15B 56(2) . . ?
C15B C13B C15B 143.8(16) . . ?
C14B C13B C15B 110(3) . . ?
C14B C13B C15B 59(2) . . ?
C4B C13B C15B 105.8(14) . . ?
C18B C17B C19B 110.7(9) . . ?
C18B C17B C9B 107.5(8) . . ?
C19B C17B C9B 111.7(7) . . ?
C18B C17B C20B 110.5(8) . . ?
C19B C17B C20B 107.2(9) . . ?
C9B C17B C20B 109.3(7) . . ?
C22B N21B C26B 118.9(7) . . ?
C22B N21B PdB 122.6(5) . . ?
C26B N21B PdB 118.4(5) . . ?
N23B C22B N21B 124.4(8) . . ?
C22B N23B C24B 119.7(7) . . ?
C22B N23B PdC 121.7(6) . . ?
C24B N23B PdC 117.8(5) . . ?
O28B C24B C25B 126.1(10) . . ?
O28B C24B N23B 116.6(9) . . ?
C25B C24B N23B 117.3(8) . . ?
C24B C25B C26B 121.5(8) . . ?
O27B C26B N21B 115.7(9) . . ?
O27B C26B C25B 125.7(10) . . ?
N21B C26B C25B 118.3(8) . . ?
C2C N1C C6C 117.5(7) . . ?
C2C N1C PdC 126.5(5) . . ?
C6C N1C PdC 115.7(5) . . ?
N1C C2C C3C 122.4(8) . . ?
C4C C3C C2C 120.4(8) . . ?
C3C C4C C5C 117.1(8) . . ?
C3C C4C C13C 121.4(8) . . ?
C5C C4C C13C 121.4(8) . . ?
C6C C5C C4C 120.4(8) . . ?
N1C C6C C5C 122.2(8) . . ?
N1C C6C C7C 114.2(7) . . ?
C5C C6C C7C 123.6(7) . . ?
N12C C7C C8C 122.0(7) . . ?
N12C C7C C6C 114.8(6) . . ?
C8C C7C C6C 123.2(7) . . ?
C7C C8C C9C 119.0(7) . . ?
C10C C9C C8C 117.7(7) . . ?
C10C C9C C17C 120.6(8) . . ?
C8C C9C C17C 121.8(7) . . ?
C11C C10C C9C 120.1(8) . . ?
N12C C11C C10C 123.0(7) . . ?
C11C N12C C7C 118.2(6) . . ?
C11C N12C PdC 127.2(5) . . ?
C7C N12C PdC 114.6(5) . . ?
C14C C13C C16C 110.2(12) . . ?
C14C C13C C15C 109.0(13) . . ?
C16C C13C C15C 109.9(13) . . ?
C14C C13C C4C 110.3(9) . . ?
C16C C13C C4C 111.6(9) . . ?
C15C C13C C4C 105.8(10) . . ?
C19C C17C C20C 110.0(8) . . ?
C19C C17C C9C 112.2(7) . . ?
C20C C17C C9C 108.1(7) . . ?
C19C C17C C18C 109.5(10) . . ?
C20C C17C C18C 109.8(9) . . ?
C9C C17C C18C 107.2(7) . . ?
C22C N21C C26C 118.4(7) . . ?
C22C N21C PdC 125.3(5) . . ?
C26C N21C PdC 115.2(5) . . ?
N21C C22C N23C 124.7(8) . . ?
C22C N23C C24C 119.0(7) . . ?
C22C N23C PdA 125.7(6) . . ?
C24C N23C PdA 114.9(5) . . ?
O28C C24C C25C 124.9(9) . . ?
O28C C24C N23C 116.6(8) . . ?
C25C C24C N23C 118.4(8) . . ?
C24C C25C C26C 120.5(9) . . ?
O27C C26C C25C 124.9(11) . . ?
O27C C26C N21C 116.2(10) . . ?
C25C C26C N21C 118.8(8) . . ?
O33 Cl3 O31 110.8(5) . . ?
O33 Cl3 O34 109.1(5) . . ?
O31 Cl3 O34 110.1(4) . . ?
O33 Cl3 O32 109.3(4) . . ?
O31 Cl3 O32 109.1(4) . . ?
O34 Cl3 O32 108.4(5) . . ?
O42 Cl4 O44 114.7(6) . . ?
O42 Cl4 O41 112.8(5) . . ?
O44 Cl4 O41 109.9(5) . . ?
O42 Cl4 O43 107.7(5) . . ?
O44 Cl4 O43 104.8(5) . . ?
O41 Cl4 O43 106.3(5) . . ?
O54 Cl5 O53 112.6(5) . . ?
O54 Cl5 O52 111.5(4) . . ?
O53 Cl5 O52 109.7(4) . . ?
O54 Cl5 O51 109.4(5) . . ?
O53 Cl5 O51 107.0(4) . . ?
O52 Cl5 O51 106.3(4) . . ?
O64 C62 C61 120(2) . . ?
O64 C62 C63 138(2) . . ?
C61 C62 C63 102.6(18) . . ?
O74 C72 C71 121.8(13) . . ?
O74 C72 C73 125.9(14) . . ?
C71 C72 C73 112.1(13) . . ?
O84 C82 C81 119(3) . . ?
O84 C82 C83 129(3) . . ?
C81 C82 C83 112(3) . . ?
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
PdA N12A 2.007(6) . ?
PdA N1A 2.015(6) . ?
PdA N23C 2.037(6) . ?
PdA N21A 2.038(6) . ?
PdB N1B 1.997(6) . ?
PdB N12B 2.000(6) . ?
PdB N21B 2.030(6) . ?
PdB N23A 2.036(6) . ?
PdC N1C 1.998(6) . ?
PdC N12C 2.011(6) . ?
PdC N23B 2.033(6) . ?
PdC N21C 2.036(6) . ?
N1A C2A 1.339(10) . ?
N1A C6A 1.350(9) . ?
C2A C3A 1.365(11) . ?
C3A C4A 1.393(11) . ?
C4A C5A 1.400(10) . ?
C4A C13A 1.505(11) . ?
C5A C6A 1.386(10) . ?
C6A C7A 1.474(10) . ?
C7A N12A 1.360(9) . ?
C7A C8A 1.367(10) . ?
C8A C9A 1.378(10) . ?
C9A C10A 1.380(11) . ?
C9A C17A 1.546(11) . ?
C10A C11A 1.372(11) . ?
C11A N12A 1.347(9) . ?
C13A C16A 1.511(13) . ?
C13A C15A 1.517(12) . ?
C13A C14A 1.543(12) . ?
C17A C20A 1.509(12) . ?
C17A C19A 1.534(11) . ?
C17A C18A 1.536(12) . ?
N21A C22A 1.314(9) . ?
N21A C26A 1.413(10) . ?
C22A N23A 1.305(9) . ?
N23A C24A 1.406(10) . ?
C24A O28A 1.272(13) . ?
C24A C25A 1.411(12) . ?
C25A C26A 1.356(12) . ?
C26A O27A 1.231(15) . ?
N1B C2B 1.345(9) . ?
N1B C6B 1.370(10) . ?
C2B C3B 1.391(11) . ?
C3B C4B 1.366(11) . ?
C4B C5B 1.397(10) . ?
C4B C13B 1.551(11) . ?
C5B C6B 1.373(11) . ?
C6B C7B 1.470(10) . ?
C7B N12B 1.358(10) . ?
C7B C8B 1.399(11) . ?
C8B C9B 1.391(11) . ?
C9B C10B 1.395(12) . ?
C9B C17B 1.529(11) . ?
C10B C11B 1.377(12) . ?
C11B N12B 1.338(9) . ?
C13B C16B 1.43(3) . ?
C13B C16B 1.475(18) . ?
C13B C15B 1.499(19) . ?
C13B C14B 1.54(3) . ?
C13B C14B 1.549(17) . ?
C13B C15B 1.61(4) . ?
C17B C18B 1.513(13) . ?
C17B C19B 1.514(13) . ?
C17B C20B 1.545(12) . ?
N21B C22B 1.336(9) . ?
N21B C26B 1.383(10) . ?
C22B N23B 1.320(9) . ?
N23B C24B 1.401(11) . ?
C24B O28B 1.244(13) . ?
C24B C25B 1.381(12) . ?
C25B C26B 1.396(12) . ?
C26B O27B 1.258(14) . ?
N1C C2C 1.348(10) . ?
N1C C6C 1.352(9) . ?
C2C C3C 1.373(11) . ?
C3C C4C 1.372(12) . ?
C4C C5C 1.391(12) . ?
C4C C13C 1.547(12) . ?
C5C C6C 1.366(11) . ?
C6C C7C 1.472(11) . ?
C7C N12C 1.361(9) . ?
C7C C8C 1.386(11) . ?
C8C C9C 1.403(11) . ?
C9C C10C 1.381(11) . ?
C9C C17C 1.534(11) . ?
C10C C11C 1.371(11) . ?
C11C N12C 1.326(10) . ?
C13C C14C 1.499(16) . ?
C13C C16C 1.506(15) . ?
C13C C15C 1.53(2) . ?
C17C C19C 1.516(13) . ?
C17C C20C 1.523(13) . ?
C17C C18C 1.543(15) . ?
N21C C22C 1.325(9) . ?
N21C C26C 1.387(11) . ?
C22C N23C 1.327(9) . ?
N23C C24C 1.384(11) . ?
C24C O28C 1.294(12) . ?
C24C C25C 1.380(12) . ?
C25C C26C 1.387(12) . ?
C26C O27C 1.272(15) . ?
Cl3 O33 1.402(6) . ?
Cl3 O31 1.409(6) . ?
Cl3 O34 1.423(6) . ?
Cl3 O32 1.444(7) . ?
Cl4 O42 1.390(7) . ?
Cl4 O44 1.412(7) . ?
Cl4 O41 1.414(6) . ?
Cl4 O43 1.476(6) . ?
Cl5 O54 1.382(7) . ?
Cl5 O53 1.423(6) . ?
Cl5 O52 1.430(6) . ?
Cl5 O51 1.477(7) . ?
C61 C62 1.38(2) . ?
C62 O64 1.262(18) . ?
C62 C63 1.46(2) . ?
C71 C72 1.440(16) . ?
C72 O74 1.229(13) . ?
C72 C73 1.473(17) . ?
C81 C82 1.42(2) . ?
C82 O84 1.23(2) . ?
C82 C83 1.48(2) . ?
