#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:46:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179262 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318262.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_4318262
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            'C72 H90 B3 F12 N12 O5 Pd3'
_chemical_formula_weight         1783.19
_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                   57.9820(12)
_cell_length_b                   57.9820(12)
_cell_length_c                   16.5311(4)
_cell_measurement_temperature    200(2)
_cell_volume                     48130.3(18)
_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 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.1370
_diffrn_reflns_av_sigmaI/netI    0.1954
_diffrn_reflns_limit_h_max       81
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            130007
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             16326
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.402
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         29037
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.2335
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          1.509
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1183P)²+57.3968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2561
_reflns_number_gt                12541
_reflns_number_total             29037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020227q_2.cif
_cod_data_source_block           complex5a
_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_sg_symbol_H-M      'R -3'
_cod_database_code               4318262
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 0.229372(10) 0.004965(9) 0.66196(3) 0.03791(15) Uani 1 1 d . . .
PdB Pd 0.206556(10) 0.052772(9) 0.94026(3) 0.04068(16) Uani 1 1 d . . .
PdC Pd 0.259739(10) 0.117103(9) 0.64616(3) 0.03983(16) Uani 1 1 d . . .
N1A N 0.20305(10) 0.00597(10) 0.7394(3) 0.0406(13) Uani 1 1 d . A .
C2A C 0.17580(14) -0.00966(14) 0.7216(5) 0.0553(19) Uani 1 1 d . . .
C3A C 0.15799(14) -0.00796(15) 0.7735(5) 0.062(2) Uani 1 1 d . A .
H3AA H 0.1395 -0.0187 0.7628 0.074 Uiso 1 1 calc R . .
C4A C 0.16603(15) 0.00883(15) 0.8410(5) 0.060(2) Uani 1 1 d . . .
N5A N 0.19366(11) 0.02391(10) 0.8546(3) 0.0439(13) Uani 1 1 d . A .
C6A C 0.21032(13) 0.02174(12) 0.8043(4) 0.0401(15) Uani 1 1 d . . .
H6AA H 0.2288 0.0322 0.8154 0.048 Uiso 1 1 calc R A .
O7A O 0.16984(19) -0.0225(2) 0.6569(7) 0.073(3) Uani 0.50 1 d P A 1
O8A O 0.15103(18) 0.0121(2) 0.8872(6) 0.065(3) Uani 0.50 1 d P A 2
N1B N 0.20973(10) 0.07781(10) 0.8498(3) 0.0414(13) Uani 1 1 d . B .
C2B C 0.18633(15) 0.07861(15) 0.8329(5) 0.057(2) Uani 1 1 d . . .
C3B C 0.18583(15) 0.09139(16) 0.7627(5) 0.065(2) Uani 1 1 d . B .
H3BA H 0.1703 0.0923 0.7506 0.078 Uiso 1 1 calc R . .
C4B C 0.20734(14) 0.10303(14) 0.7089(5) 0.055(2) Uani 1 1 d . . .
N5B N 0.23020(10) 0.10196(10) 0.7307(3) 0.0406(13) Uani 1 1 d . B .
C6B C 0.22972(12) 0.08903(11) 0.7971(4) 0.0385(15) Uani 1 1 d . . .
H6BA H 0.2450 0.0876 0.8081 0.046 Uiso 1 1 calc R B .
O7B O 0.1676(2) 0.0673(2) 0.8796(8) 0.087(4) Uani 0.50 1 d P B 1
O8B O 0.20803(19) 0.1137(2) 0.6426(6) 0.058(3) Uani 0.50 1 d P B 2
N1C N 0.24085(10) 0.08035(9) 0.5942(3) 0.0396(13) Uani 1 1 d . C .
C2C C 0.22160(15) 0.07501(15) 0.5353(5) 0.0533(19) Uani 1 1 d . . .
C3C C 0.20581(15) 0.04911(14) 0.5096(5) 0.057(2) Uani 1 1 d . C .
H3CA H 0.1929 0.0453 0.4687 0.069 Uiso 1 1 calc R . .
C4C C 0.20845(14) 0.02827(15) 0.5424(4) 0.0526(19) Uani 1 1 d . . .
N5C N 0.22826(10) 0.03502(9) 0.6003(3) 0.0394(13) Uani 1 1 d . C .
C6C C 0.24317(12) 0.06020(11) 0.6236(4) 0.0397(15) Uani 1 1 d . . .
H6CA H 0.2563 0.0641 0.6638 0.048 Uiso 1 1 calc R C .
O7C O 0.2201(2) 0.0950(2) 0.5130(7) 0.070(3) Uani 0.50 1 d P C 1
O8C O 0.19394(19) 0.00330(17) 0.5283(6) 0.057(3) Uani 0.50 1 d P C 2
N1 N 0.25494(10) 0.00154(9) 0.5875(3) 0.0378(12) Uani 1 1 d . . .
C2 C 0.26385(13) 0.01378(12) 0.5171(4) 0.0434(16) Uani 1 1 d . . .
H2A H 0.2578 0.0253 0.4986 0.052 Uiso 1 1 calc R . .
C3 C 0.28123(14) 0.01053(12) 0.4706(4) 0.0469(17) Uani 1 1 d . . .
H3A H 0.2873 0.0200 0.4211 0.056 Uiso 1 1 calc R . .
C4 C 0.29040(12) -0.00682(12) 0.4952(4) 0.0411(16) Uani 1 1 d . D .
C5 C 0.28082(12) -0.01946(12) 0.5697(4) 0.0430(16) Uani 1 1 d . . .
H5A H 0.2867 -0.0310 0.5901 0.052 Uiso 1 1 calc R . .
C6 C 0.26306(12) -0.01546(12) 0.6137(4) 0.0370(15) Uani 1 1 d . . .
C7 C 0.25047(12) -0.02959(12) 0.6898(4) 0.0388(15) Uani 1 1 d . . .
C8 C 0.25589(12) -0.04773(13) 0.7276(4) 0.0443(16) Uani 1 1 d . . .
H8A H 0.2687 -0.0514 0.7045 0.053 Uiso 1 1 calc R . .
C9 C 0.24298(12) -0.06071(12) 0.7984(4) 0.0426(16) Uani 1 1 d . . .
C10 C 0.22389(14) -0.05485(14) 0.8271(4) 0.0514(18) Uani 1 1 d . . .
H10A H 0.2138 -0.0635 0.8741 0.062 Uiso 1 1 calc R . .
C11 C 0.21969(13) -0.03638(12) 0.7867(4) 0.0445(16) Uani 1 1 d . . .
H11A H 0.2067 -0.0326 0.8077 0.053 Uiso 1 1 calc R . .
N12 N 0.23262(10) -0.02363(10) 0.7209(3) 0.0406(13) Uani 1 1 d . . .
C13 C 0.30998(13) -0.01148(13) 0.4461(4) 0.0467(17) Uani 1 1 d . . .
C14 C 0.2979(2) -0.04124(19) 0.4299(7) 0.063(3) Uiso 0.75 1 d P D 1
H14A H 0.2817 -0.0476 0.3973 0.095 Uiso 0.75 1 calc PR D 1
H14B H 0.2935 -0.0509 0.4814 0.095 Uiso 0.75 1 calc PR D 1
H14C H 0.3108 -0.0443 0.4005 0.095 Uiso 0.75 1 calc PR D 1
C15 C 0.3188(3) 0.0054(3) 0.3676(10) 0.103(6) Uiso 0.75 1 d P D 1
H15A H 0.3321 0.0026 0.3392 0.154 Uiso 0.75 1 calc PR D 1
H15B H 0.3267 0.0243 0.3814 0.154 Uiso 0.75 1 calc PR D 1
H15C H 0.3033 0.0001 0.3325 0.154 Uiso 0.75 1 calc PR D 1
C16 C 0.33507(18) -0.0025(2) 0.4927(6) 0.055(3) Uiso 0.75 1 d P D 1
H16A H 0.3475 -0.0056 0.4608 0.083 Uiso 0.75 1 calc PR D 1
H16B H 0.3310 -0.0124 0.5436 0.083 Uiso 0.75 1 calc PR D 1
H16C H 0.3432 0.0166 0.5045 0.083 Uiso 0.75 1 calc PR D 1
C14 C 0.3376(10) 0.0181(10) 0.449(3) 0.129(17) Uiso 0.25 1 d P D 2
H14D H 0.3521 0.0168 0.4222 0.193 Uiso 0.25 1 calc PR D 2
H14E H 0.3425 0.0236 0.5049 0.193 Uiso 0.25 1 calc PR D 2
H14F H 0.3347 0.0312 0.4201 0.193 Uiso 0.25 1 calc PR D 2
C15 C 0.3179(9) -0.0309(9) 0.489(3) 0.117(15) Uiso 0.25 1 d P D 2
H15D H 0.3023 -0.0488 0.4918 0.175 Uiso 0.25 1 calc PR D 2
H15E H 0.3242 -0.0244 0.5441 0.175 Uiso 0.25 1 calc PR D 2
H15F H 0.3321 -0.0314 0.4584 0.175 Uiso 0.25 1 calc PR D 2
C16 C 0.3105(5) -0.0040(5) 0.3533(16) 0.027(6) Uiso 0.25 1 d P D 2
H16D H 0.2932 -0.0160 0.3286 0.041 Uiso 0.25 1 calc PR D 2
H16E H 0.3245 -0.0057 0.3253 0.041 Uiso 0.25 1 calc PR D 2
H16F H 0.3142 0.0144 0.3489 0.041 Uiso 0.25 1 calc PR D 2
C17 C 0.24923(14) -0.07955(14) 0.8450(4) 0.0512(18) Uani 1 1 d . . .
C18 C 0.26255(18) -0.06591(17) 0.9233(5) 0.081(3) Uani 1 1 d . . .
H18A H 0.2679 -0.0771 0.9532 0.122 Uiso 1 1 calc R . .
H18B H 0.2501 -0.0631 0.9560 0.122 Uiso 1 1 calc R . .
H18C H 0.2783 -0.0487 0.9113 0.122 Uiso 1 1 calc R . .
C19 C 0.26719(16) -0.08648(17) 0.7987(5) 0.071(2) Uani 1 1 d . . .
H19A H 0.2850 -0.0707 0.7947 0.106 Uiso 1 1 calc R . .
H19B H 0.2600 -0.0925 0.7443 0.106 Uiso 1 1 calc R . .
H19C H 0.2684 -0.1007 0.8269 0.106 Uiso 1 1 calc R . .
C20 C 0.22303(14) -0.10553(14) 0.8633(5) 0.063(2) Uani 1 1 d . . .
H20A H 0.2134 -0.1132 0.8127 0.094 Uiso 1 1 calc R . .
H20B H 0.2120 -0.1017 0.8994 0.094 Uiso 1 1 calc R . .
H20C H 0.2271 -0.1183 0.8895 0.094 Uiso 1 1 calc R . .
N21 N 0.20151(11) 0.02896(10) 1.0343(3) 0.0432(13) Uani 1 1 d . . .
C22 C 0.19030(15) 0.00234(13) 1.0337(5) 0.058(2) Uani 1 1 d . . .
H22A H 0.1859 -0.0067 0.9831 0.069 Uiso 1 1 calc R . .
C23 C 0.18504(17) -0.01227(14) 1.1028(5) 0.064(2) Uani 1 1 d . . .
H23A H 0.1767 -0.0311 1.0993 0.076 Uiso 1 1 calc R . .
C24 C 0.19151(15) -0.00034(14) 1.1769(4) 0.0555(19) Uani 1 1 d . E .
C25 C 0.20327(15) 0.02714(13) 1.1786(4) 0.0516(18) Uani 1 1 d . . .
H25A H 0.2082 0.0363 1.2288 0.062 Uiso 1 1 calc R . .
C26 C 0.20784(13) 0.04110(12) 1.1072(4) 0.0446(17) Uani 1 1 d . . .
C27 C 0.21859(13) 0.07032(12) 1.1045(4) 0.0424(16) Uani 1 1 d . . .
C28 C 0.22646(13) 0.08630(13) 1.1720(4) 0.0453(17) Uani 1 1 d . . .
H28A H 0.2266 0.0790 1.2234 0.054 Uiso 1 1 calc R . .
C29 C 0.23434(13) 0.11344(13) 1.1649(4) 0.0469(17) Uani 1 1 d . . .
C30 C 0.23430(15) 0.12257(14) 1.0885(5) 0.0546(19) Uani 1 1 d . . .
H30A H 0.2392 0.1407 1.0810 0.065 Uiso 1 1 calc R . .
C31 C 0.22726(13) 0.10598(13) 1.0224(4) 0.0495(18) Uani 1 1 d . . .
H31A H 0.2283 0.1131 0.9699 0.059 Uiso 1 1 calc R . .
N32 N 0.21904(10) 0.07997(10) 1.0301(3) 0.0424(13) Uani 1 1 d . . .
C33 C 0.18623(19) -0.01656(15) 1.2564(5) 0.073(2) Uani 1 1 d . . .
C34 C 0.2089(4) -0.0227(5) 1.2589(16) 0.084(6) Uiso 0.50 1 d P E 1
H34A H 0.2251 -0.0070 1.2785 0.126 Uiso 0.50 1 calc PR E 1
H34B H 0.2119 -0.0273 1.2045 0.126 Uiso 0.50 1 calc PR E 1
H34C H 0.2041 -0.0377 1.2955 0.126 Uiso 0.50 1 calc PR E 1
C35 C 0.1898(4) -0.0018(4) 1.3293(11) 0.072(5) Uiso 0.50 1 d P E 1
H35A H 0.1759 0.0031 1.3333 0.107 Uiso 0.50 1 calc PR E 1
H35B H 0.2074 0.0144 1.3286 0.107 Uiso 0.50 1 calc PR E 1
H35C H 0.1886 -0.0128 1.3760 0.107 Uiso 0.50 1 calc PR E 1
C36 C 0.1565(4) -0.0410(3) 1.2533(11) 0.075(5) Uiso 0.50 1 d P E 1
H36A H 0.1519 -0.0500 1.3057 0.112 Uiso 0.50 1 calc PR E 1
H36B H 0.1552 -0.0535 1.2111 0.112 Uiso 0.50 1 calc PR E 1
H36C H 0.1443 -0.0344 1.2410 0.112 Uiso 0.50 1 calc PR E 1
C34 C 0.2134(6) -0.0124(6) 1.285(2) 0.138(12) Uiso 0.50 1 d P E 2
H34A H 0.2258 0.0066 1.2929 0.207 Uiso 0.50 1 calc PR E 2
H34B H 0.2206 -0.0193 1.2434 0.207 Uiso 0.50 1 calc PR E 2
H34C H 0.2111 -0.0220 1.3356 0.207 Uiso 0.50 1 calc PR E 2
C35 C 0.1765(4) -0.0044(4) 1.3239(12) 0.077(6) Uiso 0.50 1 d P E 2
H35A H 0.1596 -0.0058 1.3074 0.115 Uiso 0.50 1 calc PR E 2
H35B H 0.1899 0.0144 1.3319 0.115 Uiso 0.50 1 calc PR E 2
H35C H 0.1740 -0.0142 1.3745 0.115 Uiso 0.50 1 calc PR E 2
C36 C 0.1676(4) -0.0459(4) 1.2484(12) 0.081(6) Uiso 0.50 1 d P E 2
H36A H 0.1640 -0.0541 1.3021 0.121 Uiso 0.50 1 calc PR E 2
H36B H 0.1758 -0.0536 1.2141 0.121 Uiso 0.50 1 calc PR E 2
H36C H 0.1509 -0.0490 1.2238 0.121 Uiso 0.50 1 calc PR E 2
C37 C 0.24257(16) 0.13191(14) 1.2375(5) 0.057(2) Uani 1 1 d . . .
C38 C 0.27219(18) 0.1539(2) 1.2240(6) 0.107(4) Uani 1 1 d . . .
H38A H 0.2795 0.1638 1.2745 0.160 Uiso 1 1 calc R . .
H38B H 0.2731 0.1661 1.1817 0.160 Uiso 1 1 calc R . .
H38C H 0.2826 0.1455 1.2075 0.160 Uiso 1 1 calc R . .
C39 C 0.2251(2) 0.14460(18) 1.2406(5) 0.087(3) Uani 1 1 d . . .
H39A H 0.2064 0.1307 1.2466 0.131 Uiso 1 1 calc R . .
H39B H 0.2272 0.1545 1.1904 0.131 Uiso 1 1 calc R . .
H39C H 0.2303 0.1568 1.2867 0.131 Uiso 1 1 calc R . .
C40 C 0.2398(2) 0.11788(18) 1.3173(5) 0.102(4) Uani 1 1 d . . .
H40A H 0.2448 0.1307 1.3617 0.154 Uiso 1 1 calc R . .
H40B H 0.2515 0.1102 1.3173 0.154 Uiso 1 1 calc R . .
H40C H 0.2213 0.1037 1.3244 0.154 Uiso 1 1 calc R . .
N41 N 0.27934(10) 0.15408(10) 0.6936(3) 0.0401(13) Uani 1 1 d . . .
C42 C 0.27249(14) 0.16205(13) 0.7605(4) 0.0477(17) Uani 1 1 d . . .
H42A H 0.2574 0.1495 0.7903 0.057 Uiso 1 1 calc R . .
C43 C 0.28676(14) 0.18796(13) 0.7874(4) 0.0516(18) Uani 1 1 d . . .
H43A H 0.2809 0.1930 0.8345 0.062 Uiso 1 1 calc R . .
C44 C 0.30946(13) 0.20702(12) 0.7476(4) 0.0418(16) Uani 1 1 d . . .
C45 C 0.31630(13) 0.19779(12) 0.6786(4) 0.0414(16) Uani 1 1 d . . .
H45A H 0.3317 0.2098 0.6488 0.050 Uiso 1 1 calc R . .
C46 C 0.30122(12) 0.17171(12) 0.6526(4) 0.0370(15) Uani 1 1 d . . .
C47 C 0.30583(13) 0.16151(12) 0.5768(4) 0.0398(15) Uani 1 1 d . . .
C48 C 0.32482(13) 0.17723(12) 0.5191(4) 0.0437(16) Uani 1 1 d . . .
H48A H 0.3369 0.1954 0.5306 0.052 Uiso 1 1 calc R . .
C49 C 0.32631(13) 0.16675(12) 0.4457(4) 0.0411(16) Uani 1 1 d . . .
C50 C 0.30821(14) 0.13967(13) 0.4316(4) 0.0487(18) Uani 1 1 d . . .
H50A H 0.3085 0.1315 0.3820 0.058 Uiso 1 1 calc R . .
C51 C 0.28989(14) 0.12503(13) 0.4915(4) 0.0497(18) Uani 1 1 d . . .
H51A H 0.2779 0.1067 0.4818 0.060 Uiso 1 1 calc R . .
N52 N 0.28823(11) 0.13537(10) 0.5619(3) 0.0432(13) Uani 1 1 d . . .
C53 C 0.32426(13) 0.23576(12) 0.7758(4) 0.0483(18) Uani 1 1 d . . .
C54 C 0.32932(16) 0.23745(15) 0.8663(5) 0.067(2) Uani 1 1 d . . .
H54A H 0.3390 0.2282 0.8797 0.100 Uiso 1 1 calc R . .
H54B H 0.3123 0.2291 0.8952 0.100 Uiso 1 1 calc R . .
H54C H 0.3399 0.2562 0.8824 0.100 Uiso 1 1 calc R . .
C55 C 0.34982(15) 0.25202(14) 0.7316(5) 0.066(2) Uani 1 1 d . . .
H55A H 0.3461 0.2526 0.6739 0.099 Uiso 1 1 calc R . .
H55B H 0.3611 0.2440 0.7383 0.099 Uiso 1 1 calc R . .
H55C H 0.3590 0.2702 0.7534 0.099 Uiso 1 1 calc R . .
C56 C 0.30580(16) 0.24690(14) 0.7594(6) 0.071(2) Uani 1 1 d . . .
H56A H 0.3149 0.2659 0.7733 0.107 Uiso 1 1 calc R . .
H56B H 0.2897 0.2373 0.7924 0.107 Uiso 1 1 calc R . .
H56C H 0.3009 0.2447 0.7020 0.107 Uiso 1 1 calc R . .
C57 C 0.34611(13) 0.18439(12) 0.3805(4) 0.0439(16) Uani 1 1 d . . .
C58 C 0.34438(16) 0.16939(15) 0.3034(5) 0.067(2) Uani 1 1 d . . .
H58A H 0.3265 0.1619 0.2802 0.100 Uiso 1 1 calc R . .
H58B H 0.3480 0.1549 0.3157 0.100 Uiso 1 1 calc R . .
H58C H 0.3576 0.1816 0.2644 0.100 Uiso 1 1 calc R . .
C59 C 0.37442(14) 0.19707(15) 0.4138(5) 0.059(2) Uani 1 1 d . . .
H59A H 0.3796 0.1834 0.4190 0.089 Uiso 1 1 calc R . .
H59B H 0.3751 0.2049 0.4671 0.089 Uiso 1 1 calc R . .
H59C H 0.3867 0.2110 0.3768 0.089 Uiso 1 1 calc R . .
C60 C 0.33973(15) 0.20598(14) 0.3598(5) 0.0566(19) Uani 1 1 d . . .
H60A H 0.3517 0.2173 0.3169 0.085 Uiso 1 1 calc R . .
H60B H 0.3421 0.2168 0.4080 0.085 Uiso 1 1 calc R . .
H60C H 0.3212 0.1978 0.3412 0.085 Uiso 1 1 calc R . .
B20 B 0.25185(18) 0.18295(17) 0.9821(6) 0.054(2) Uani 1 1 d . . .
F21 F 0.27379(8) 0.18355(9) 1.0178(3) 0.0708(12) Uani 1 1 d . . .
F22 F 0.25982(9) 0.20594(8) 0.9380(3) 0.0744(13) Uani 1 1 d . . .
F23 F 0.23421(8) 0.18094(8) 1.0424(2) 0.0629(11) Uani 1 1 d . . .
F24 F 0.23923(8) 0.16105(8) 0.9311(2) 0.0617(11) Uani 1 1 d . . .
B30 B 0.28722(19) 0.07323(18) 0.8090(6) 0.062(3) Uani 1 1 d . . .
F31 F 0.31204(9) 0.07911(10) 0.8338(3) 0.0917(17) Uani 1 1 d . . .
F32 F 0.27541(8) 0.04995(8) 0.7634(3) 0.0619(11) Uani 1 1 d . . .
F33 F 0.27069(9) 0.07043(8) 0.8743(3) 0.0699(12) Uani 1 1 d . . .
F34 F 0.28928(9) 0.09450(8) 0.7603(3) 0.0702(12) Uani 1 1 d . . .
B40 B 0.26549(19) 0.06368(17) 0.3529(5) 0.053(2) Uani 1 1 d . . .
F41 F 0.24035(10) 0.05883(10) 0.3302(3) 0.0938(16) Uani 1 1 d . . .
F42 F 0.26982(11) 0.04357(10) 0.3282(3) 0.0991(17) Uani 1 1 d . . .
F43 F 0.26608(9) 0.06428(8) 0.4372(3) 0.0716(12) Uani 1 1 d . . .
F44 F 0.28412(10) 0.08796(9) 0.3234(3) 0.0842(15) Uani 1 1 d . . .
C80 C 0.1897(5) -0.0685(3) 0.5212(12) 0.195(9) Uani 1 1 d D . .
O81 O 0.1650(4) -0.0683(4) 0.4993(14) 0.346(12) Uani 1 1 d D . .
C82 C 0.1925(3) -0.0732(4) 0.5909(13) 0.204(9) Uani 1 1 d D . .
H82A H 0.1770 -0.0901 0.6075 0.306 Uiso 1 1 calc R . .
H82B H 0.1939 -0.0588 0.6258 0.306 Uiso 1 1 calc R . .
H82C H 0.2087 -0.0744 0.5957 0.306 Uiso 1 1 calc R . .
C83 C 0.2144(3) -0.0641(3) 0.4763(10) 0.206(9) Uani 1 1 d D . .
H83A H 0.2265 -0.0450 0.4686 0.309 Uiso 1 1 calc R . .
H83B H 0.2093 -0.0730 0.4235 0.309 Uiso 1 1 calc R . .
H83C H 0.2234 -0.0717 0.5079 0.309 Uiso 1 1 calc R . .
C90 C 0.32273(15) -0.0665(2) 0.6671(6) 0.078(3) Uani 1 1 d D . .
O91 O 0.31414(14) -0.05166(14) 0.6550(4) 0.098(2) Uani 1 1 d D . .
C92 C 0.3221(2) -0.0851(2) 0.6066(7) 0.131(5) Uani 1 1 d D . .
H92A H 0.3059 -0.1024 0.6137 0.196 Uiso 1 1 calc R . .
H92B H 0.3377 -0.0872 0.6131 0.196 Uiso 1 1 calc R . .
H92C H 0.3222 -0.0782 0.5524 0.196 Uiso 1 1 calc R . .
C93 C 0.3343(2) -0.0684(3) 0.7460(8) 0.150(6) Uani 1 1 d D . .
H93A H 0.3374 -0.0534 0.7805 0.225 Uiso 1 1 calc R . .
H93B H 0.3512 -0.0679 0.7363 0.225 Uiso 1 1 calc R . .
H93C H 0.3218 -0.0851 0.7729 0.225 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 PdA N1 80.7(2) . . ?
N12 PdA N1A 95.8(2) . . ?
N1 PdA N1A 176.2(2) . . ?
N12 PdA N5C 176.8(2) . . ?
N1 PdA N5C 96.8(2) . . ?
N1A PdA N5C 86.9(2) . . ?
N21 PdB N32 80.7(2) . . ?
N21 PdB N1B 175.3(2) . . ?
N32 PdB N1B 96.6(2) . . ?
N21 PdB N5A 96.1(2) . . ?
N32 PdB N5A 176.9(2) . . ?
N1B PdB N5A 86.6(2) . . ?
N52 PdC N41 80.3(2) . . ?
N52 PdC N1C 97.5(2) . . ?
N41 PdC N1C 177.7(2) . . ?
N52 PdC N5B 173.9(2) . . ?
N41 PdC N5B 95.5(2) . . ?
N1C PdC N5B 86.7(2) . . ?
C6A N1A C2A 118.6(6) . . ?
C6A N1A PdA 123.1(4) . . ?
C2A N1A PdA 118.1(5) . . ?
O7A C2A C3A 125.4(8) . . ?
O7A C2A N1A 116.8(8) . . ?
C3A C2A N1A 117.6(7) . . ?
C2A C3A C4A 122.9(7) . . ?
O8A C4A C3A 125.6(8) . . ?
O8A C4A N5A 118.3(8) . . ?
C3A C4A N5A 116.1(7) . . ?
C6A N5A C4A 119.8(6) . . ?
C6A N5A PdB 122.0(4) . . ?
C4A N5A PdB 117.4(5) . . ?
N5A C6A N1A 125.0(6) . . ?
C6B N1B C2B 118.2(6) . . ?
C6B N1B PdB 125.3(4) . . ?
C2B N1B PdB 115.2(4) . . ?
O7B C2B C3B 124.5(9) . . ?
O7B C2B N1B 117.9(8) . . ?
C3B C2B N1B 117.5(7) . . ?
C2B C3B C4B 122.6(7) . . ?
O8B C4B C3B 126.7(8) . . ?
O8B C4B N5B 116.7(7) . . ?
C3B C4B N5B 116.6(7) . . ?
C6B N5B C4B 119.1(6) . . ?
C6B N5B PdC 126.1(4) . . ?
C4B N5B PdC 114.4(4) . . ?
N5B C6B N1B 125.9(6) . . ?
C6C N1C C2C 118.7(6) . . ?
C6C N1C PdC 121.8(4) . . ?
C2C N1C PdC 118.6(4) . . ?
O7C C2C C3C 126.7(8) . . ?
O7C C2C N1C 114.6(8) . . ?
C3C C2C N1C 118.6(6) . . ?
C2C C3C C4C 121.4(7) . . ?
O8C C4C N5C 115.2(7) . . ?
O8C C4C C3C 127.7(8) . . ?
N5C C4C C3C 117.0(6) . . ?
C6C N5C C4C 120.0(6) . . ?
C6C N5C PdA 120.7(4) . . ?
C4C N5C PdA 118.4(4) . . ?
N5C C6C N1C 124.2(6) . . ?
C2 N1 C6 119.0(5) . . ?
C2 N1 PdA 126.4(4) . . ?
C6 N1 PdA 114.6(4) . . ?
N1 C2 C3 122.8(6) . . ?
C2 C3 C4 120.5(6) . . ?
C5 C4 C3 115.7(6) . . ?
C5 C4 C13 120.8(6) . . ?
C3 C4 C13 123.5(6) . . ?
C6 C5 C4 120.9(6) . . ?
N1 C6 C5 121.0(6) . . ?
N1 C6 C7 114.8(5) . . ?
C5 C6 C7 124.2(6) . . ?
N12 C7 C8 121.2(6) . . ?
N12 C7 C6 114.4(5) . . ?
C8 C7 C6 124.5(6) . . ?
C7 C8 C9 121.6(6) . . ?
C10 C9 C8 115.7(6) . . ?
C10 C9 C17 120.4(6) . . ?
C8 C9 C17 123.9(6) . . ?
C11 C10 C9 119.6(6) . . ?
N12 C11 C10 124.2(6) . . ?
C11 N12 C7 117.7(5) . . ?
C11 N12 PdA 126.9(4) . . ?
C7 N12 PdA 115.3(4) . . ?
C16 C13 C4 110.1(6) . . ?
C16 C13 C14 107.6(7) . . ?
C4 C13 C14 109.4(6) . . ?
C16 C13 C15 104.8(8) . . ?
C4 C13 C15 111.9(8) . . ?
C14 C13 C15 112.8(9) . . ?
C16 C13 C16 121.4(12) . . ?
C4 C13 C16 112.3(10) . . ?
C14 C13 C16 94.3(11) . . ?
C15 C13 C16 20.8(11) . . ?
C16 C13 C15 55.7(17) . . ?
C4 C13 C15 113.1(18) . . ?
C14 C13 C15 53.7(17) . . ?
C15 C13 C15 134.8(19) . . ?
C16 C13 C15 131(2) . . ?
C16 C13 C14 49.9(18) . . ?
C4 C13 C14 103.0(18) . . ?
C14 C13 C14 146.1(18) . . ?
C15 C13 C14 61.7(18) . . ?
C16 C13 C14 82(2) . . ?
C15 C13 C14 104(2) . . ?
C19 C17 C18 109.6(7) . . ?
C19 C17 C9 112.3(6) . . ?
C18 C17 C9 107.5(6) . . ?
C19 C17 C20 108.4(6) . . ?
C18 C17 C20 109.8(6) . . ?
C9 C17 C20 109.2(6) . . ?
C22 N21 C26 117.0(6) . . ?
C22 N21 PdB 127.4(5) . . ?
C26 N21 PdB 115.2(4) . . ?
N21 C22 C23 122.5(7) . . ?
C24 C23 C22 121.2(7) . . ?
C23 C24 C25 117.1(7) . . ?
C23 C24 C33 122.1(6) . . ?
C25 C24 C33 120.9(7) . . ?
C26 C25 C24 119.8(7) . . ?
N21 C26 C25 122.4(6) . . ?
N21 C26 C27 114.6(6) . . ?
C25 C26 C27 122.9(6) . . ?
N32 C27 C28 122.1(6) . . ?
N32 C27 C26 114.4(6) . . ?
C28 C27 C26 123.5(6) . . ?
C27 C28 C29 119.8(6) . . ?
C30 C29 C28 116.6(6) . . ?
C30 C29 C37 121.1(6) . . ?
C28 C29 C37 122.3(6) . . ?
C29 C30 C31 121.3(6) . . ?
N32 C31 C30 121.6(7) . . ?
C31 N32 C27 118.5(6) . . ?
C31 N32 PdB 126.5(5) . . ?
C27 N32 PdB 115.0(4) . . ?
C35 C33 C36 124.0(12) . . ?
C35 C33 C34 103.4(14) . . ?
C36 C33 C34 87.4(13) . . ?
C35 C33 C34 79.6(15) . . ?
C36 C33 C34 107.7(16) . . ?
C34 C33 C34 25.2(14) . . ?
C35 C33 C24 115.1(10) . . ?
C36 C33 C24 115.2(10) . . ?
C34 C33 C24 103.5(11) . . ?
C34 C33 C24 106.6(15) . . ?
C35 C33 C35 27.0(9) . . ?
C36 C33 C35 110.8(12) . . ?
C34 C33 C35 129.1(14) . . ?
C34 C33 C35 106.4(15) . . ?
C24 C33 C35 109.7(10) . . ?
C35 C33 C36 109.1(12) . . ?
C36 C33 C36 30.8(9) . . ?
C34 C33 C36 118.0(12) . . ?
C34 C33 C36 135.6(16) . . ?
C24 C33 C36 108.0(9) . . ?
C35 C33 C36 87.2(11) . . ?
C40 C37 C29 113.5(6) . . ?
C40 C37 C39 108.3(7) . . ?
C29 C37 C39 108.4(6) . . ?
C40 C37 C38 109.9(8) . . ?
C29 C37 C38 107.0(6) . . ?
C39 C37 C38 109.7(7) . . ?
C42 N41 C46 119.0(5) . . ?
C42 N41 PdC 125.7(4) . . ?
C46 N41 PdC 115.3(4) . . ?
N41 C42 C43 121.7(6) . . ?
C42 C43 C44 121.8(6) . . ?
C43 C44 C45 114.8(6) . . ?
C43 C44 C53 121.2(6) . . ?
C45 C44 C53 123.9(6) . . ?
C46 C45 C44 121.7(6) . . ?
N41 C46 C45 120.9(6) . . ?
N41 C46 C47 114.6(5) . . ?
C45 C46 C47 124.3(6) . . ?
N52 C47 C48 120.7(6) . . ?
N52 C47 C46 114.7(6) . . ?
C48 C47 C46 124.3(6) . . ?
C49 C48 C47 121.1(6) . . ?
C48 C49 C50 117.6(6) . . ?
C48 C49 C57 121.0(6) . . ?
C50 C49 C57 121.3(6) . . ?
C51 C50 C49 118.7(6) . . ?
N52 C51 C50 123.5(6) . . ?
C51 N52 C47 118.4(6) . . ?
C51 N52 PdC 126.3(4) . . ?
C47 N52 PdC 115.0(4) . . ?
C55 C53 C44 112.4(6) . . ?
C55 C53 C54 110.1(6) . . ?
C44 C53 C54 111.0(6) . . ?
C55 C53 C56 109.4(6) . . ?
C44 C53 C56 106.2(6) . . ?
C54 C53 C56 107.5(6) . . ?
C60 C57 C58 108.1(6) . . ?
C60 C57 C59 109.4(6) . . ?
C58 C57 C59 109.1(6) . . ?
C60 C57 C49 107.4(5) . . ?
C58 C57 C49 113.3(5) . . ?
C59 C57 C49 109.5(6) . . ?
F22 B20 F21 109.9(7) . . ?
F22 B20 F24 109.3(7) . . ?
F21 B20 F24 109.8(6) . . ?
F22 B20 F23 109.7(6) . . ?
F21 B20 F23 108.9(7) . . ?
F24 B20 F23 109.2(7) . . ?
F31 B30 F32 110.5(7) . . ?
F31 B30 F33 111.9(8) . . ?
F32 B30 F33 109.2(7) . . ?
F31 B30 F34 109.3(7) . . ?
F32 B30 F34 108.7(8) . . ?
F33 B30 F34 107.0(7) . . ?
F44 B40 F42 112.5(7) . . ?
F44 B40 F41 108.7(7) . . ?
F42 B40 F41 111.5(7) . . ?
F44 B40 F43 109.6(7) . . ?
F42 B40 F43 107.8(7) . . ?
F41 B40 F43 106.6(7) . . ?
C82 C80 O81 118(2) . . ?
C82 C80 C83 106(2) . . ?
O81 C80 C83 136(2) . . ?
O91 C90 C92 123.1(10) . . ?
O91 C90 C93 123.8(10) . . ?
C92 C90 C93 113.1(10) . . ?
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 N12 2.011(5) . ?
PdA N1 2.012(5) . ?
PdA N1A 2.016(5) . ?
PdA N5C 2.047(5) . ?
PdB N21 2.000(5) . ?
PdB N32 2.019(5) . ?
PdB N1B 2.028(5) . ?
PdB N5A 2.028(5) . ?
PdC N52 2.010(5) . ?
PdC N41 2.017(5) . ?
PdC N1C 2.036(5) . ?
PdC N5B 2.038(5) . ?
N1A C6A 1.334(8) . ?
N1A C2A 1.404(8) . ?
C2A O7A 1.249(12) . ?
C2A C3A 1.383(10) . ?
C3A C4A 1.400(10) . ?
C4A O8A 1.241(11) . ?
C4A N5A 1.407(9) . ?
N5A C6A 1.327(8) . ?
N1B C6B 1.332(8) . ?
N1B C2B 1.408(9) . ?
C2B O7B 1.221(11) . ?
C2B C3B 1.385(10) . ?
C3B C4B 1.400(10) . ?
C4B O8B 1.248(11) . ?
C4B N5B 1.405(8) . ?
N5B C6B 1.321(8) . ?
N1C C6C 1.333(7) . ?
N1C C2C 1.395(9) . ?
C2C O7C 1.259(11) . ?
C2C C3C 1.378(10) . ?
C3C C4C 1.401(10) . ?
C4C O8C 1.281(10) . ?
C4C N5C 1.392(8) . ?
N5C C6C 1.328(7) . ?
N1 C2 1.325(8) . ?
N1 C6 1.358(7) . ?
C2 C3 1.354(9) . ?
C3 C4 1.412(9) . ?
C4 C5 1.399(9) . ?
C4 C13 1.526(9) . ?
C5 C6 1.372(9) . ?
C6 C7 1.479(9) . ?
C7 N12 1.346(8) . ?
C7 C8 1.388(9) . ?
C8 C9 1.391(9) . ?
C9 C10 1.393(9) . ?
C9 C17 1.522(9) . ?
C10 C11 1.383(9) . ?
C11 N12 1.318(8) . ?
C13 C16 1.491(11) . ?
C13 C14 1.527(11) . ?
C13 C15 1.551(17) . ?
C13 C16 1.59(3) . ?
C13 C15 1.58(4) . ?
C13 C14 1.66(5) . ?
C17 C19 1.500(10) . ?
C17 C18 1.511(10) . ?
C17 C20 1.542(9) . ?
N21 C22 1.342(8) . ?
N21 C26 1.351(8) . ?
C22 C23 1.364(10) . ?
C23 C24 1.363(10) . ?
C24 C25 1.385(9) . ?
C24 C33 1.555(10) . ?
C25 C26 1.380(9) . ?
C26 C27 1.485(9) . ?
C27 N32 1.345(8) . ?
C27 C28 1.375(9) . ?
C28 C29 1.408(9) . ?
C29 C30 1.369(10) . ?
C29 C37 1.519(10) . ?
C30 C31 1.377(9) . ?
C31 N32 1.341(8) . ?
C33 C35 1.433(19) . ?
C33 C36 1.495(19) . ?
C33 C34 1.52(2) . ?
C33 C34 1.54(3) . ?
C33 C35 1.57(2) . ?
C33 C36 1.592(19) . ?
C37 C40 1.515(11) . ?
C37 C39 1.523(10) . ?
C37 C38 1.560(12) . ?
N41 C42 1.333(8) . ?
N41 C46 1.348(7) . ?
C42 C43 1.377(9) . ?
C43 C44 1.390(9) . ?
C44 C45 1.399(9) . ?
C44 C53 1.516(9) . ?
C45 C46 1.383(8) . ?
C46 C47 1.467(9) . ?
C47 N52 1.361(8) . ?
C47 C48 1.396(9) . ?
C48 C49 1.379(9) . ?
C49 C50 1.405(9) . ?
C49 C57 1.534(9) . ?
C50 C51 1.388(9) . ?
C51 N52 1.336(8) . ?
C53 C55 1.491(9) . ?
C53 C54 1.519(10) . ?
C53 C56 1.525(10) . ?
C57 C60 1.512(9) . ?
C57 C58 1.518(9) . ?
C57 C59 1.527(9) . ?
B20 F22 1.380(9) . ?
B20 F21 1.387(10) . ?
B20 F24 1.390(9) . ?
B20 F23 1.391(9) . ?
B30 F31 1.366(10) . ?
B30 F32 1.391(10) . ?
B30 F33 1.397(10) . ?
B30 F34 1.427(11) . ?
B40 F44 1.366(9) . ?
B40 F42 1.372(9) . ?
B40 F41 1.391(10) . ?
B40 F43 1.393(9) . ?
C80 C82 1.21(2) . ?
C80 O81 1.48(3) . ?
C80 C83 1.52(2) . ?
C90 O91 1.208(10) . ?
C90 C92 1.457(13) . ?
C90 C93 1.495(14) . ?
