#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202137.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_7202137
loop_
_publ_author_name
'Mastalerz, Michael'
'Rivera, Hebert Jesus Estevez'
'Hüggenberg, Wiebke'
'Merz, Klaus'
'Oppel, Iris M.'
'Dyker, Gerald'
_publ_section_title
;
 Pyridoxycalix[4]arene palladium(II) complexes as tectons for
 self-inclusion polymers
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1120
_journal_paper_doi               10.1039/b805082a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C39 H33.5 Cl2 N2 O4.75 Pd'
_chemical_formula_weight         783.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.127(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4585(18)
_cell_length_b                   20.414(2)
_cell_length_c                   17.2783(15)
_cell_measurement_reflns_used    7395
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     6853.2(11)
_computing_cell_refinement       'CrysAlis RED Oxford diffraction'
_computing_data_collection       'CrysAlis CCD Oxford diffraction'
_computing_data_reduction        'CrysAlis RED Oxford diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '560 frames in ω and 30 sec'
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56369
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         12041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                6469
_reflns_number_total             12041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805082a.txt
_cod_data_source_block           p21c
_cod_original_cell_volume        6853.3(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C39 H33.50 Cl2 N2 O4.75 Pd'
_cod_database_code               7202137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.31569(3) 0.62949(2) 0.84951(3) 0.02469(13) Uani 1 1 d . . .
Cl11 Cl 0.23067(10) 0.55216(8) 0.86327(11) 0.0465(5) Uani 1 1 d . . .
Cl12 Cl 0.40766(8) 0.70009(7) 0.85138(9) 0.0338(4) Uani 1 1 d . . .
O11 O 0.3673(2) 0.61873(16) 0.6878(2) 0.0257(10) Uani 1 1 d . . .
O12 O 0.2320(2) 0.6055(2) 0.6894(2) 0.0435(12) Uani 1 1 d . . .
H12 H 0.2131 0.6295 0.7216 0.065 Uiso 1 1 calc R . .
O13 O 0.1999(2) 0.71311(18) 0.7814(2) 0.0329(11) Uani 1 1 d . . .
O14 O 0.3147(2) 0.74122(19) 0.7099(3) 0.0430(12) Uani 1 1 d . . .
H14 H 0.3395 0.7083 0.7027 0.064 Uiso 1 1 calc R . .
N11 N 0.3793(2) 0.5641(2) 0.8002(3) 0.0244(12) Uani 1 1 d . . .
N12 N 0.2550(2) 0.6989(2) 0.8980(3) 0.0248(12) Uani 1 1 d . . .
C101 C 0.4072(3) 0.6777(3) 0.5790(4) 0.0310(16) Uani 1 1 d . . .
C102 C 0.4424(4) 0.7284(3) 0.6315(4) 0.0348(17) Uani 1 1 d . . .
H10A H 0.4886 0.7380 0.6130 0.042 Uiso 1 1 calc R . .
H10B H 0.4484 0.7106 0.6847 0.042 Uiso 1 1 calc R . .
C103 C 0.4007(4) 0.7917(3) 0.6330(4) 0.0369(17) Uani 1 1 d . . .
C104 C 0.4176(4) 0.8477(3) 0.5918(4) 0.050(2) Uani 1 1 d . . .
H104 H 0.4565 0.8469 0.5608 0.060 Uiso 1 1 calc R . .
C105 C 0.3799(5) 0.9032(3) 0.5950(5) 0.054(2) Uani 1 1 d . . .
H105 H 0.3925 0.9405 0.5661 0.065 Uiso 1 1 calc R . .
C106 C 0.3225(5) 0.9066(3) 0.6402(5) 0.056(2) Uani 1 1 d . . .
H106 H 0.2970 0.9461 0.6427 0.067 Uiso 1 1 calc R . .
C107 C 0.3028(4) 0.8516(3) 0.6817(4) 0.0391(18) Uani 1 1 d . . .
C108 C 0.2443(4) 0.8506(3) 0.7359(4) 0.044(2) Uani 1 1 d . . .
H10C H 0.2306 0.8962 0.7468 0.053 Uiso 1 1 calc R . .
H10D H 0.2608 0.8304 0.7856 0.053 Uiso 1 1 calc R . .
C109 C 0.1815(3) 0.8130(3) 0.7033(4) 0.0370(18) Uani 1 1 d . . .
C110 C 0.1419(4) 0.8430(3) 0.6437(4) 0.052(2) Uani 1 1 d . . .
H110 H 0.1539 0.8859 0.6276 0.063 Uiso 1 1 calc R . .
C111 C 0.0859(4) 0.8121(3) 0.6073(4) 0.052(2) Uani 1 1 d . . .
H111 H 0.0588 0.8342 0.5680 0.062 Uiso 1 1 calc R . .
C112 C 0.0698(3) 0.7499(3) 0.6280(4) 0.0418(19) Uani 1 1 d . . .
H112 H 0.0318 0.7287 0.6018 0.050 Uiso 1 1 calc R . .
C113 C 0.1074(3) 0.7163(3) 0.6864(4) 0.0330(16) Uani 1 1 d . . .
C114 C 0.0904(3) 0.6451(3) 0.7006(4) 0.0330(16) Uani 1 1 d . . .
H11A H 0.0399 0.6401 0.7033 0.040 Uiso 1 1 calc R . .
H11B H 0.1123 0.6310 0.7509 0.040 Uiso 1 1 calc R . .
C115 C 0.1156(3) 0.6017(3) 0.6362(4) 0.0313(16) Uani 1 1 d . . .
C116 C 0.0709(4) 0.5788(3) 0.5757(4) 0.0397(18) Uani 1 1 d . . .
H116 H 0.0233 0.5897 0.5746 0.048 Uiso 1 1 calc R . .
C117 C 0.0966(4) 0.5398(3) 0.5166(4) 0.0429(18) Uani 1 1 d . . .
H117 H 0.0665 0.5243 0.4755 0.051 Uiso 1 1 calc R . .
C118 C 0.1657(4) 0.5241(3) 0.5186(4) 0.0398(18) Uani 1 1 d . . .
H118 H 0.1825 0.4977 0.4785 0.048 Uiso 1 1 calc R . .
C119 C 0.2110(3) 0.5457(3) 0.5773(4) 0.0293(15) Uani 1 1 d . . .
C120 C 0.2856(3) 0.5277(3) 0.5837(4) 0.0331(16) Uani 1 1 d . . .
H12A H 0.2929 0.4881 0.5521 0.040 Uiso 1 1 calc R . .
H12B H 0.2989 0.5169 0.6384 0.040 Uiso 1 1 calc R . .
C121 C 0.3318(3) 0.5827(3) 0.5569(4) 0.0295(15) Uani 1 1 d . . .
C122 C 0.3346(4) 0.5950(3) 0.4778(4) 0.0395(17) Uani 1 1 d . . .
H122 H 0.3092 0.5675 0.4424 0.047 Uiso 1 1 calc R . .
C123 C 0.3723(4) 0.6449(3) 0.4490(4) 0.0423(18) Uani 1 1 d . . .
H123 H 0.3741 0.6509 0.3947 0.051 Uiso 1 1 calc R . .
C124 C 0.4074(4) 0.6863(3) 0.4997(4) 0.0401(18) Uani 1 1 d . . .
H124 H 0.4325 0.7219 0.4797 0.048 Uiso 1 1 calc R . .
C125 C 0.3705(3) 0.6246(3) 0.6065(3) 0.0281(15) Uani 1 1 d . . .
C126 C 0.1842(3) 0.5847(3) 0.6350(3) 0.0270(15) Uani 1 1 d . . .
C127 C 0.1615(4) 0.7500(3) 0.7244(4) 0.0350(17) Uani 1 1 d . . .
C128 C 0.3417(4) 0.7948(3) 0.6741(4) 0.0364(18) Uani 1 1 d . . .
C129 C 0.4000(3) 0.5705(3) 0.7281(3) 0.0274(15) Uani 1 1 d . . .
C130 C 0.4521(3) 0.5335(3) 0.6998(4) 0.0302(15) Uani 1 1 d . . .
H130 H 0.4647 0.5395 0.6479 0.036 Uiso 1 1 calc R . .
C131 C 0.4862(3) 0.4875(3) 0.7464(4) 0.0328(16) Uani 1 1 d . . .
C132 C 0.4629(4) 0.4797(3) 0.8204(4) 0.0393(18) Uani 1 1 d . . .
H132 H 0.4834 0.4474 0.8538 0.047 Uiso 1 1 calc R . .
C133 C 0.4106(3) 0.5180(3) 0.8461(4) 0.0304(16) Uani 1 1 d . . .
H133 H 0.3961 0.5120 0.8973 0.036 Uiso 1 1 calc R . .
C134 C 0.5462(4) 0.4502(3) 0.7198(5) 0.052(2) Uani 1 1 d . . .
H13A H 0.5888 0.4685 0.7437 0.078 Uiso 1 1 calc R . .
H13B H 0.5472 0.4532 0.6632 0.078 Uiso 1 1 calc R . .
H13C H 0.5421 0.4041 0.7349 0.078 Uiso 1 1 calc R . .
C135 C 0.2075(3) 0.7326(3) 0.8568(3) 0.0269(15) Uani 1 1 d . . .
C136 C 0.1669(3) 0.7800(3) 0.8889(4) 0.0354(17) Uani 1 1 d . . .
H136 H 0.1318 0.8018 0.8582 0.043 Uiso 1 1 calc R . .
C137 C 0.1783(4) 0.7948(3) 0.9654(4) 0.0416(18) Uani 1 1 d . . .
H137 H 0.1525 0.8282 0.9888 0.050 Uiso 1 1 calc R . .
C138 C 0.2288(4) 0.7598(3) 1.0089(4) 0.0408(18) Uani 1 1 d . . .
H138 H 0.2371 0.7686 1.0625 0.049 Uiso 1 1 calc R . .
C139 C 0.2655(3) 0.7132(3) 0.9739(4) 0.0310(16) Uani 1 1 d . . .
H139 H 0.2998 0.6898 1.0038 0.037 Uiso 1 1 calc R . .
O1 O 0.5000 0.5000 0.5000 0.0560(19) Uiso 1 2 d S . .
O2A O 0.0647(7) 0.5393(5) 0.0102(7) 0.093(4) Uani 0.50 1 d P A 1
O2B O 0.0742(6) 0.6409(6) -0.0964(7) 0.092(4) Uani 0.50 1 d P B 2
Pd2 Pd 0.81049(3) 0.59900(2) 0.65032(3) 0.03131(15) Uani 1 1 d . . .
Cl21 Cl 0.90998(9) 0.65340(8) 0.62599(10) 0.0468(5) Uani 1 1 d . . .
Cl22 Cl 0.71596(10) 0.53259(8) 0.66093(11) 0.0492(5) Uani 1 1 d . . .
O21 O 0.8715(2) 0.62338(18) 0.8103(2) 0.0291(10) Uani 1 1 d . . .
O22 O 0.8259(3) 0.7384(2) 0.7357(3) 0.0559(15) Uani 1 1 d . . .
H22 H 0.8526 0.7082 0.7510 0.084 Uiso 1 1 calc R . .
O23 O 0.6991(2) 0.69869(19) 0.6802(2) 0.0343(11) Uani 1 1 d . . .
O24 O 0.7352(2) 0.6207(2) 0.8050(2) 0.0475(13) Uani 1 1 d . . .
H24 H 0.7160 0.6398 0.7665 0.071 Uiso 1 1 calc R . .
N21 N 0.8694(3) 0.5414(2) 0.7227(3) 0.0318(13) Uani 1 1 d . . .
N22 N 0.7555(3) 0.6612(2) 0.5791(3) 0.0320(13) Uani 1 1 d . . .
C201 C 0.8391(3) 0.6104(3) 0.9441(4) 0.0273(15) Uani 1 1 d . . .
C202 C 0.7890(3) 0.5544(3) 0.9269(4) 0.0301(16) Uani 1 1 d . . .
H20A H 0.7993 0.5343 0.8767 0.036 Uiso 1 1 calc R . .
H20B H 0.7962 0.5204 0.9675 0.036 Uiso 1 1 calc R . .
C203 C 0.7143(3) 0.5753(2) 0.9237(4) 0.0265(15) Uani 1 1 d . . .
C204 C 0.6708(4) 0.5650(3) 0.9828(4) 0.0371(17) Uani 1 1 d . . .
H204 H 0.6882 0.5457 1.0298 0.044 Uiso 1 1 calc R . .
C205 C 0.6020(4) 0.5825(3) 0.9748(4) 0.0401(18) Uani 1 1 d . . .
H205 H 0.5727 0.5758 1.0162 0.048 Uiso 1 1 calc R . .
C206 C 0.5768(3) 0.6095(3) 0.9061(4) 0.0368(17) Uani 1 1 d . . .
H206 H 0.5294 0.6207 0.9004 0.044 Uiso 1 1 calc R . .
C207 C 0.6185(3) 0.6207(3) 0.8452(4) 0.0304(15) Uani 1 1 d . . .
C208 C 0.5907(3) 0.6519(3) 0.7689(4) 0.0330(16) Uani 1 1 d . . .
H20C H 0.6093 0.6280 0.7249 0.040 Uiso 1 1 calc R . .
H20D H 0.5399 0.6476 0.7648 0.040 Uiso 1 1 calc R . .
C209 C 0.6098(3) 0.7238(3) 0.7636(4) 0.0311(16) Uani 1 1 d . . .
C210 C 0.5735(4) 0.7680(3) 0.8063(4) 0.0411(18) Uani 1 1 d . . .
H210 H 0.5362 0.7535 0.8350 0.049 Uiso 1 1 calc R . .
C211 C 0.5919(4) 0.8337(3) 0.8071(5) 0.053(2) Uani 1 1 d . . .
H211 H 0.5665 0.8641 0.8358 0.064 Uiso 1 1 calc R . .
C212 C 0.6463(4) 0.8553(3) 0.7668(4) 0.0418(18) Uani 1 1 d . . .
H212 H 0.6582 0.9004 0.7686 0.050 Uiso 1 1 calc R . .
C213 C 0.6842(3) 0.8130(3) 0.7236(4) 0.0304(16) Uani 1 1 d . . .
C214 C 0.7477(3) 0.8409(3) 0.6874(4) 0.0333(16) Uani 1 1 d . . .
H21A H 0.7621 0.8107 0.6465 0.040 Uiso 1 1 calc R . .
H21B H 0.7356 0.8834 0.6626 0.040 Uiso 1 1 calc R . .
C215 C 0.8075(3) 0.8511(3) 0.7461(4) 0.0304(16) Uani 1 1 d . . .
C216 C 0.8252(4) 0.9105(3) 0.7775(4) 0.0373(17) Uani 1 1 d . . .
H216 H 0.7989 0.9482 0.7630 0.045 Uiso 1 1 calc R . .
C217 C 0.8813(4) 0.9162(3) 0.8306(4) 0.0447(19) Uani 1 1 d . . .
H217 H 0.8930 0.9578 0.8523 0.054 Uiso 1 1 calc R . .
C218 C 0.9198(3) 0.8621(3) 0.8518(4) 0.0386(17) Uani 1 1 d . . .
H218 H 0.9574 0.8666 0.8887 0.046 Uiso 1 1 calc R . .
C219 C 0.9048(3) 0.8004(3) 0.8201(4) 0.0274(15) Uani 1 1 d . . .
C220 C 0.9469(3) 0.7400(3) 0.8432(4) 0.0347(16) Uani 1 1 d . . .
H22A H 0.9522 0.7122 0.7970 0.042 Uiso 1 1 calc R . .
H22B H 0.9935 0.7537 0.8630 0.042 Uiso 1 1 calc R . .
C221 C 0.9131(3) 0.7001(3) 0.9053(4) 0.0310(16) Uani 1 1 d . . .
C222 C 0.9163(3) 0.7224(3) 0.9801(4) 0.0344(16) Uani 1 1 d . . .
H222 H 0.9419 0.7609 0.9929 0.041 Uiso 1 1 calc R . .
C223 C 0.8829(3) 0.6899(3) 1.0378(4) 0.0345(17) Uani 1 1 d . . .
H223 H 0.8859 0.7057 1.0895 0.041 Uiso 1 1 calc R . .
C224 C 0.8456(3) 0.6349(3) 1.0192(3) 0.0277(15) Uani 1 1 d . . .
H224 H 0.8232 0.6126 1.0590 0.033 Uiso 1 1 calc R . .
C225 C 0.8758(3) 0.6437(3) 0.8883(3) 0.0260(15) Uani 1 1 d . . .
C226 C 0.8473(3) 0.7964(3) 0.7688(4) 0.0329(16) Uani 1 1 d . . .
C227 C 0.6633(3) 0.7476(3) 0.7203(4) 0.0319(16) Uani 1 1 d . . .
C228 C 0.6872(3) 0.6058(3) 0.8572(4) 0.0296(15) Uani 1 1 d . . .
C229 C 0.8972(3) 0.5644(3) 0.7901(4) 0.0288(15) Uani 1 1 d . . .
C230 C 0.9491(4) 0.5321(3) 0.8323(4) 0.0395(18) Uani 1 1 d . . .
H230 H 0.9675 0.5502 0.8797 0.047 Uiso 1 1 calc R . .
C231 C 0.9740(4) 0.4739(4) 0.8056(4) 0.049(2) Uani 1 1 d . . .
C232 C 0.9429(4) 0.4488(3) 0.7382(4) 0.049(2) Uani 1 1 d . . .
H232 H 0.9567 0.4073 0.7197 0.059 Uiso 1 1 calc R . .
C233 C 0.8927(4) 0.4828(3) 0.6980(4) 0.0429(19) Uani 1 1 d . . .
H233 H 0.8733 0.4650 0.6509 0.051 Uiso 1 1 calc R . .
C234 C 1.0331(5) 0.4408(4) 0.8492(5) 0.082(3) Uani 1 1 d . . .
H23A H 1.0313 0.3936 0.8390 0.124 Uiso 1 1 calc R . .
H23B H 1.0300 0.4486 0.9049 0.124 Uiso 1 1 calc R . .
H23C H 1.0766 0.4586 0.8323 0.124 Uiso 1 1 calc R . .
C235 C 0.7091(3) 0.7035(3) 0.6019(4) 0.0335(16) Uani 1 1 d . . .
C236 C 0.6736(4) 0.7474(3) 0.5530(4) 0.0420(18) Uani 1 1 d . . .
H236 H 0.6402 0.7763 0.5722 0.050 Uiso 1 1 calc R . .
C237 C 0.6878(4) 0.7477(3) 0.4777(4) 0.0460(19) Uani 1 1 d . . .
H237 H 0.6644 0.7771 0.4427 0.055 Uiso 1 1 calc R . .
C238 C 0.7363(4) 0.7054(3) 0.4517(4) 0.0437(19) Uani 1 1 d . . .
H238 H 0.7472 0.7063 0.3988 0.052 Uiso 1 1 calc R . .
C239 C 0.7690(4) 0.6617(3) 0.5017(4) 0.0418(18) Uani 1 1 d . . .
H239 H 0.8012 0.6315 0.4826 0.050 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'
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'
Cl Cl 0.1484 0.1585 '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
N11 Pd1 N12 177.22(19) . . ?
N11 Pd1 Cl12 85.80(14) . . ?
N12 Pd1 Cl12 91.52(14) . . ?
N11 Pd1 Cl11 92.86(14) . . ?
N12 Pd1 Cl11 89.90(14) . . ?
Cl12 Pd1 Cl11 171.89(7) . . ?
C129 O11 C125 122.1(4) . . ?
C135 O13 C127 122.3(4) . . ?
C129 N11 C133 117.8(5) . . ?
C129 N11 Pd1 123.1(4) . . ?
C133 N11 Pd1 118.3(4) . . ?
C135 N12 C139 118.3(5) . . ?
C135 N12 Pd1 122.6(4) . . ?
C139 N12 Pd1 119.1(4) . . ?
C124 C101 C125 117.8(6) . . ?
C124 C101 C102 118.7(6) . . ?
C125 C101 C102 123.4(5) . . ?
C101 C102 C103 111.5(5) . . ?
C128 C103 C104 116.7(6) . . ?
C128 C103 C102 120.3(6) . . ?
C104 C103 C102 123.0(7) . . ?
C105 C104 C103 121.4(8) . . ?
C104 C105 C106 121.0(7) . . ?
C105 C106 C107 119.9(7) . . ?
C128 C107 C106 116.9(8) . . ?
C128 C107 C108 118.6(6) . . ?
C106 C107 C108 124.5(6) . . ?
C107 C108 C109 113.2(6) . . ?
C110 C109 C127 116.6(6) . . ?
C110 C109 C108 116.8(6) . . ?
C127 C109 C108 126.6(6) . . ?
C111 C110 C109 121.7(6) . . ?
C112 C111 C110 119.6(6) . . ?
C111 C112 C113 122.0(6) . . ?
C127 C113 C112 116.9(6) . . ?
C127 C113 C114 124.4(6) . . ?
C112 C113 C114 118.6(6) . . ?
C113 C114 C115 110.9(5) . . ?
C126 C115 C116 117.9(6) . . ?
C126 C115 C114 120.4(6) . . ?
C116 C115 C114 121.7(6) . . ?
C117 C116 C115 119.8(7) . . ?
C118 C117 C116 119.8(7) . . ?
C117 C118 C119 121.8(6) . . ?
C118 C119 C126 117.2(6) . . ?
C118 C119 C120 123.8(6) . . ?
C126 C119 C120 119.0(6) . . ?
C119 C120 C121 112.5(5) . . ?
C122 C121 C125 116.1(6) . . ?
C122 C121 C120 119.1(6) . . ?
C125 C121 C120 124.7(6) . . ?
C123 C122 C121 122.9(6) . . ?
C122 C123 C124 119.1(6) . . ?
C123 C124 C101 121.7(6) . . ?
C101 C125 C121 122.3(6) . . ?
C101 C125 O11 117.1(5) . . ?
C121 C125 O11 120.3(5) . . ?
O12 C126 C115 122.6(5) . . ?
O12 C126 C119 113.9(6) . . ?
C115 C126 C119 123.4(6) . . ?
C113 C127 C109 123.1(6) . . ?
C113 C127 O13 115.0(5) . . ?
C109 C127 O13 121.6(6) . . ?
O14 C128 C103 122.9(6) . . ?
O14 C128 C107 113.3(7) . . ?
C103 C128 C107 123.8(6) . . ?
N11 C129 O11 113.3(5) . . ?
N11 C129 C130 122.9(5) . . ?
O11 C129 C130 123.7(6) . . ?
C129 C130 C131 120.4(6) . . ?
C130 C131 C132 116.3(6) . . ?
C130 C131 C134 121.9(6) . . ?
C132 C131 C134 121.8(6) . . ?
C133 C132 C131 121.1(6) . . ?
N11 C133 C132 121.5(6) . . ?
N12 C135 O13 113.4(5) . . ?
N12 C135 C136 123.0(6) . . ?
O13 C135 C136 123.5(6) . . ?
C137 C136 C135 118.5(6) . . ?
C136 C137 C138 118.6(6) . . ?
C139 C138 C137 119.5(6) . . ?
N12 C139 C138 122.1(6) . . ?
N21 Pd2 N22 176.5(2) . . ?
N21 Pd2 Cl21 86.50(15) . . ?
N22 Pd2 Cl21 90.47(15) . . ?
N21 Pd2 Cl22 92.12(15) . . ?
N22 Pd2 Cl22 91.13(15) . . ?
Cl21 Pd2 Cl22 171.06(7) . . ?
C229 O21 C225 120.2(4) . . ?
C235 O23 C227 121.8(5) . . ?
C229 N21 C233 117.1(6) . . ?
C229 N21 Pd2 121.4(4) . . ?
C233 N21 Pd2 120.3(4) . . ?
C235 N22 C239 116.9(6) . . ?
C235 N22 Pd2 124.9(4) . . ?
C239 N22 Pd2 118.2(4) . . ?
C224 C201 C225 116.3(5) . . ?
C224 C201 C202 118.5(6) . . ?
C225 C201 C202 125.0(5) . . ?
C203 C202 C201 113.6(4) . . ?
C204 C203 C228 117.5(6) . . ?
C204 C203 C202 123.9(6) . . ?
C228 C203 C202 118.6(6) . . ?
C203 C204 C205 121.1(6) . . ?
C206 C205 C204 119.2(6) . . ?
C205 C206 C207 121.8(6) . . ?
C228 C207 C206 117.1(6) . . ?
C228 C207 C208 121.0(6) . . ?
C206 C207 C208 121.9(6) . . ?
C209 C208 C207 112.2(5) . . ?
C210 C209 C227 118.3(6) . . ?
C210 C209 C208 117.7(6) . . ?
C227 C209 C208 124.0(6) . . ?
C209 C210 C211 119.8(7) . . ?
C212 C211 C210 120.7(7) . . ?
C211 C212 C213 121.6(6) . . ?
C212 C213 C227 117.2(6) . . ?
C212 C213 C214 117.1(5) . . ?
C227 C213 C214 125.6(6) . . ?
C215 C214 C213 112.8(5) . . ?
C216 C215 C226 118.3(6) . . ?
C216 C215 C214 123.7(6) . . ?
C226 C215 C214 118.0(5) . . ?
C215 C216 C217 120.6(6) . . ?
C218 C217 C216 120.2(6) . . ?
C217 C218 C219 121.5(6) . . ?
C226 C219 C218 116.4(6) . . ?
C226 C219 C220 121.5(5) . . ?
C218 C219 C220 122.0(6) . . ?
C221 C220 C219 111.7(5) . . ?
C222 C221 C225 118.2(6) . . ?
C222 C221 C220 119.3(6) . . ?
C225 C221 C220 122.4(6) . . ?
C221 C222 C223 121.4(6) . . ?
C224 C223 C222 119.2(6) . . ?
C223 C224 C201 122.4(6) . . ?
C221 C225 C201 122.4(6) . . ?
C221 C225 O21 116.8(5) . . ?
C201 C225 O21 120.6(5) . . ?
O22 C226 C219 122.1(6) . . ?
O22 C226 C215 114.9(6) . . ?
C219 C226 C215 123.0(6) . . ?
C213 C227 C209 122.3(6) . . ?
C213 C227 O23 122.9(6) . . ?
C209 C227 O23 114.5(5) . . ?
O24 C228 C207 123.1(6) . . ?
O24 C228 C203 113.8(6) . . ?
C207 C228 C203 123.1(6) . . ?
N21 C229 O21 113.4(5) . . ?
N21 C229 C230 122.7(6) . . ?
O21 C229 C230 123.8(6) . . ?
C231 C230 C229 119.8(7) . . ?
C230 C231 C232 117.2(7) . . ?
C230 C231 C234 119.7(7) . . ?
C232 C231 C234 123.0(7) . . ?
C233 C232 C231 120.7(7) . . ?
C232 C233 N21 122.2(7) . . ?
N22 C235 O23 112.3(5) . . ?
N22 C235 C236 124.3(6) . . ?
O23 C235 C236 123.4(6) . . ?
C237 C236 C235 118.0(7) . . ?
C236 C237 C238 119.7(7) . . ?
C239 C238 C237 120.4(7) . . ?
C238 C239 N22 120.7(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N11 2.038(5) . ?
Pd1 N12 2.053(5) . ?
Pd1 Cl12 2.2967(16) . ?
Pd1 Cl11 2.3084(18) . ?
O11 C129 1.346(6) . ?
O11 C125 1.415(7) . ?
O12 C126 1.354(7) . ?
O13 C135 1.364(7) . ?
O13 C127 1.419(7) . ?
O14 C128 1.375(7) . ?
N11 C129 1.337(7) . ?
N11 C133 1.353(7) . ?
N12 C135 1.326(7) . ?
N12 C139 1.349(7) . ?
C101 C124 1.382(8) . ?
C101 C125 1.395(8) . ?
C101 C102 1.515(8) . ?
C102 C103 1.526(9) . ?
C103 C128 1.384(9) . ?
C103 C104 1.397(9) . ?
C104 C105 1.353(10) . ?
C105 C106 1.398(11) . ?
C106 C107 1.397(9) . ?
C107 C128 1.395(9) . ?
C107 C108 1.512(10) . ?
C108 C109 1.526(9) . ?
C109 C110 1.394(9) . ?
C109 C127 1.398(9) . ?
C110 C111 1.381(9) . ?
C111 C112 1.361(8) . ?
C112 C113 1.394(8) . ?
C113 C127 1.391(9) . ?
C113 C114 1.514(8) . ?
C114 C115 1.525(8) . ?
C115 C126 1.381(8) . ?
C115 C116 1.402(9) . ?
C116 C117 1.409(9) . ?
C117 C118 1.380(9) . ?
C118 C119 1.379(8) . ?
C119 C126 1.400(8) . ?
C119 C120 1.495(9) . ?
C120 C121 1.525(8) . ?
C121 C122 1.393(8) . ?
C121 C125 1.401(8) . ?
C122 C123 1.364(9) . ?
C123 C124 1.373(9) . ?
C129 C130 1.376(8) . ?
C130 C131 1.382(8) . ?
C131 C132 1.390(9) . ?
C131 C134 1.488(9) . ?
C132 C133 1.377(8) . ?
C135 C136 1.385(8) . ?
C136 C137 1.362(9) . ?
C137 C138 1.401(9) . ?
C138 C139 1.351(8) . ?
Pd2 N21 2.026(5) . ?
Pd2 N22 2.031(5) . ?
Pd2 Cl21 2.2904(18) . ?
Pd2 Cl22 2.3004(18) . ?
O21 C229 1.357(7) . ?
O21 C225 1.408(7) . ?
O22 C226 1.371(7) . ?
O23 C235 1.381(7) . ?
O23 C227 1.420(7) . ?
O24 C228 1.368(7) . ?
N21 C229 1.341(8) . ?
N21 C233 1.356(7) . ?
N22 C235 1.326(8) . ?
N22 C239 1.377(8) . ?
C201 C224 1.389(8) . ?
C201 C225 1.406(8) . ?
C201 C202 1.522(8) . ?
C202 C203 1.514(8) . ?
C203 C204 1.377(8) . ?
C203 C228 1.386(8) . ?
C204 C205 1.383(9) . ?
C205 C206 1.374(9) . ?
C206 C207 1.382(9) . ?
C207 C228 1.375(8) . ?
C207 C208 1.536(8) . ?
C208 C209 1.518(8) . ?
C209 C210 1.384(9) . ?
C209 C227 1.401(9) . ?
C210 C211 1.387(9) . ?
C211 C212 1.372(9) . ?
C212 C213 1.380(8) . ?
C213 C227 1.396(8) . ?
C213 C214 1.525(8) . ?
C214 C215 1.516(9) . ?
C215 C216 1.364(8) . ?
C215 C226 1.401(8) . ?
C216 C217 1.393(9) . ?
C217 C218 1.374(9) . ?
C218 C219 1.397(8) . ?
C219 C226 1.392(8) . ?
C219 C220 1.522(8) . ?
C220 C221 1.525(8) . ?
C221 C222 1.368(8) . ?
C221 C225 1.386(8) . ?
C222 C223 1.387(8) . ?
C223 C224 1.365(8) . ?
C229 C230 1.380(9) . ?
C230 C231 1.373(8) . ?
C231 C232 1.382(10) . ?
C231 C234 1.500(10) . ?
C232 C233 1.358(9) . ?
C235 C236 1.389(8) . ?
C236 C237 1.345(9) . ?
C237 C238 1.373(10) . ?
C238 C239 1.374(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 Pd1 N11 C129 -55(4) . . . . ?
Cl12 Pd1 N11 C129 -70.3(5) . . . . ?
Cl11 Pd1 N11 C129 117.8(5) . . . . ?
N12 Pd1 N11 C133 114(4) . . . . ?
Cl12 Pd1 N11 C133 99.0(4) . . . . ?
Cl11 Pd1 N11 C133 -73.0(4) . . . . ?
N11 Pd1 N12 C135 88(4) . . . . ?
Cl12 Pd1 N12 C135 102.8(5) . . . . ?
Cl11 Pd1 N12 C135 -85.2(5) . . . . ?
N11 Pd1 N12 C139 -89(4) . . . . ?
Cl12 Pd1 N12 C139 -74.1(4) . . . . ?
Cl11 Pd1 N12 C139 97.9(4) . . . . ?
C124 C101 C102 C103 73.1(8) . . . . ?
C125 C101 C102 C103 -102.4(7) . . . . ?
C101 C102 C103 C128 75.1(7) . . . . ?
C101 C102 C103 C104 -102.4(7) . . . . ?
C128 C103 C104 C105 3.1(10) . . . . ?
C102 C103 C104 C105 -179.4(6) . . . . ?
C103 C104 C105 C106 0.3(11) . . . . ?
C104 C105 C106 C107 -1.2(11) . . . . ?
C105 C106 C107 C128 -1.4(10) . . . . ?
C105 C106 C107 C108 176.4(7) . . . . ?
C128 C107 C108 C109 -74.7(8) . . . . ?
C106 C107 C108 C109 107.6(7) . . . . ?
C107 C108 C109 C110 -73.2(8) . . . . ?
C107 C108 C109 C127 103.1(8) . . . . ?
C127 C109 C110 C111 0.1(11) . . . . ?
C108 C109 C110 C111 176.7(7) . . . . ?
C109 C110 C111 C112 -2.3(12) . . . . ?
C110 C111 C112 C113 1.4(12) . . . . ?
C111 C112 C113 C127 1.6(10) . . . . ?
C111 C112 C113 C114 -174.3(6) . . . . ?
C127 C113 C114 C115 -102.4(7) . . . . ?
C112 C113 C114 C115 73.2(8) . . . . ?
C113 C114 C115 C126 78.3(7) . . . . ?
C113 C114 C115 C116 -100.3(7) . . . . ?
C126 C115 C116 C117 0.2(9) . . . . ?
C114 C115 C116 C117 178.9(6) . . . . ?
C115 C116 C117 C118 0.1(10) . . . . ?
C116 C117 C118 C119 -0.1(10) . . . . ?
C117 C118 C119 C126 -0.3(9) . . . . ?
C117 C118 C119 C120 177.4(6) . . . . ?
C118 C119 C120 C121 102.2(7) . . . . ?
C126 C119 C120 C121 -80.1(7) . . . . ?
C119 C120 C121 C122 -74.6(7) . . . . ?
C119 C120 C121 C125 102.5(7) . . . . ?
C125 C121 C122 C123 -0.3(9) . . . . ?
C120 C121 C122 C123 177.1(6) . . . . ?
C121 C122 C123 C124 -2.1(10) . . . . ?
C122 C123 C124 C101 1.9(11) . . . . ?
C125 C101 C124 C123 0.7(10) . . . . ?
C102 C101 C124 C123 -175.2(6) . . . . ?
C124 C101 C125 C121 -3.2(9) . . . . ?
C102 C101 C125 C121 172.5(6) . . . . ?
C124 C101 C125 O11 -176.2(5) . . . . ?
C102 C101 C125 O11 -0.6(9) . . . . ?
C122 C121 C125 C101 2.9(9) . . . . ?
C120 C121 C125 C101 -174.3(6) . . . . ?
C122 C121 C125 O11 175.8(5) . . . . ?
C120 C121 C125 O11 -1.4(9) . . . . ?
C129 O11 C125 C101 -110.7(6) . . . . ?
C129 O11 C125 C121 76.2(7) . . . . ?
C116 C115 C126 O12 178.2(5) . . . . ?
C114 C115 C126 O12 -0.5(9) . . . . ?
C116 C115 C126 C119 -0.6(9) . . . . ?
C114 C115 C126 C119 -179.3(5) . . . . ?
C118 C119 C126 O12 -178.3(5) . . . . ?
C120 C119 C126 O12 3.9(8) . . . . ?
C118 C119 C126 C115 0.6(9) . . . . ?
C120 C119 C126 C115 -177.1(5) . . . . ?
C112 C113 C127 C109 -4.0(10) . . . . ?
C114 C113 C127 C109 171.7(6) . . . . ?
C112 C113 C127 O13 -177.7(6) . . . . ?
C114 C113 C127 O13 -2.1(9) . . . . ?
C110 C109 C127 C113 3.1(10) . . . . ?
C108 C109 C127 C113 -173.1(7) . . . . ?
C110 C109 C127 O13 176.5(6) . . . . ?
C108 C109 C127 O13 0.2(10) . . . . ?
C135 O13 C127 C113 -122.3(6) . . . . ?
C135 O13 C127 C109 63.8(8) . . . . ?
C104 C103 C128 O14 172.4(6) . . . . ?
C102 C103 C128 O14 -5.2(9) . . . . ?
C104 C103 C128 C107 -5.9(10) . . . . ?
C102 C103 C128 C107 176.5(6) . . . . ?
C106 C107 C128 O14 -173.4(5) . . . . ?
C108 C107 C128 O14 8.7(8) . . . . ?
C106 C107 C128 C103 5.1(10) . . . . ?
C108 C107 C128 C103 -172.8(6) . . . . ?
C133 N11 C129 O11 -178.2(5) . . . . ?
Pd1 N11 C129 O11 -8.9(7) . . . . ?
C133 N11 C129 C130 -1.4(9) . . . . ?
Pd1 N11 C129 C130 168.0(4) . . . . ?
C125 O11 C129 N11 -166.2(5) . . . . ?
C125 O11 C129 C130 17.0(9) . . . . ?
N11 C129 C130 C131 -0.6(9) . . . . ?
O11 C129 C130 C131 175.9(6) . . . . ?
C129 C130 C131 C132 2.6(9) . . . . ?
C129 C130 C131 C134 -175.3(6) . . . . ?
C130 C131 C132 C133 -2.7(10) . . . . ?
C134 C131 C132 C133 175.2(6) . . . . ?
C129 N11 C133 C132 1.2(9) . . . . ?
Pd1 N11 C133 C132 -168.6(5) . . . . ?
C131 C132 C133 N11 0.9(10) . . . . ?
C139 N12 C135 O13 -178.5(5) . . . . ?
Pd1 N12 C135 O13 4.6(7) . . . . ?
C139 N12 C135 C136 -2.3(9) . . . . ?
Pd1 N12 C135 C136 -179.2(5) . . . . ?
C127 O13 C135 N12 -168.3(5) . . . . ?
C127 O13 C135 C136 15.5(9) . . . . ?
N12 C135 C136 C137 3.0(10) . . . . ?
O13 C135 C136 C137 178.9(6) . . . . ?
C135 C136 C137 C138 -2.3(10) . . . . ?
C136 C137 C138 C139 1.1(10) . . . . ?
C135 N12 C139 C138 0.9(9) . . . . ?
Pd1 N12 C139 C138 178.0(5) . . . . ?
C137 C138 C139 N12 -0.3(10) . . . . ?
N22 Pd2 N21 C229 42(4) . . . . ?
Cl21 Pd2 N21 C229 70.6(5) . . . . ?
Cl22 Pd2 N21 C229 -118.2(5) . . . . ?
N22 Pd2 N21 C233 -125(3) . . . . ?
Cl21 Pd2 N21 C233 -96.7(5) . . . . ?
Cl22 Pd2 N21 C233 74.5(5) . . . . ?
N21 Pd2 N22 C235 -85(4) . . . . ?
Cl21 Pd2 N22 C235 -113.7(5) . . . . ?
Cl22 Pd2 N22 C235 75.1(5) . . . . ?
N21 Pd2 N22 C239 92(3) . . . . ?
Cl21 Pd2 N22 C239 63.5(4) . . . . ?
Cl22 Pd2 N22 C239 -107.7(4) . . . . ?
C224 C201 C202 C203 74.1(7) . . . . ?
C225 C201 C202 C203 -100.1(7) . . . . ?
C201 C202 C203 C204 -102.2(7) . . . . ?
C201 C202 C203 C228 78.8(7) . . . . ?
C228 C203 C204 C205 2.3(9) . . . . ?
C202 C203 C204 C205 -176.8(5) . . . . ?
C203 C204 C205 C206 1.0(9) . . . . ?
C204 C205 C206 C207 -1.0(10) . . . . ?
C205 C206 C207 C228 -2.3(9) . . . . ?
C205 C206 C207 C208 -178.9(6) . . . . ?
C228 C207 C208 C209 -74.6(7) . . . . ?
C206 C207 C208 C209 101.9(7) . . . . ?
C207 C208 C209 C210 -76.1(7) . . . . ?
C207 C208 C209 C227 101.5(7) . . . . ?
C227 C209 C210 C211 -1.8(10) . . . . ?
C208 C209 C210 C211 176.0(6) . . . . ?
C209 C210 C211 C212 -0.9(11) . . . . ?
C210 C211 C212 C213 0.7(11) . . . . ?
C211 C212 C213 C227 2.3(10) . . . . ?
C211 C212 C213 C214 -174.4(7) . . . . ?
C212 C213 C214 C215 75.2(7) . . . . ?
C227 C213 C214 C215 -101.1(7) . . . . ?
C213 C214 C215 C216 -101.0(7) . . . . ?
C213 C214 C215 C226 79.5(7) . . . . ?
C226 C215 C216 C217 0.0(9) . . . . ?
C214 C215 C216 C217 -179.4(6) . . . . ?
C215 C216 C217 C218 0.3(10) . . . . ?
C216 C217 C218 C219 1.1(10) . . . . ?
C217 C218 C219 C226 -2.7(9) . . . . ?
C217 C218 C219 C220 -179.8(6) . . . . ?
C226 C219 C220 C221 -79.9(7) . . . . ?
C218 C219 C220 C221 97.1(7) . . . . ?
C219 C220 C221 C222 -75.2(7) . . . . ?
C219 C220 C221 C225 101.1(7) . . . . ?
C225 C221 C222 C223 -0.4(9) . . . . ?
C220 C221 C222 C223 176.1(6) . . . . ?
C221 C222 C223 C224 -0.6(10) . . . . ?
C222 C223 C224 C201 -0.7(9) . . . . ?
C225 C201 C224 C223 2.7(8) . . . . ?
C202 C201 C224 C223 -172.0(6) . . . . ?
C222 C221 C225 C201 2.6(9) . . . . ?
C220 C221 C225 C201 -173.8(5) . . . . ?
C222 C221 C225 O21 177.8(5) . . . . ?
C220 C221 C225 O21 1.4(9) . . . . ?
C224 C201 C225 C221 -3.7(9) . . . . ?
C202 C201 C225 C221 170.6(6) . . . . ?
C224 C201 C225 O21 -178.7(5) . . . . ?
C202 C201 C225 O21 -4.4(9) . . . . ?
C229 O21 C225 C221 118.7(6) . . . . ?
C229 O21 C225 C201 -66.1(7) . . . . ?
C218 C219 C226 O22 -177.9(6) . . . . ?
C220 C219 C226 O22 -0.7(9) . . . . ?
C218 C219 C226 C215 3.1(9) . . . . ?
C220 C219 C226 C215 -179.8(6) . . . . ?
C216 C215 C226 O22 179.1(5) . . . . ?
C214 C215 C226 O22 -1.4(8) . . . . ?
C216 C215 C226 C219 -1.8(9) . . . . ?
C214 C215 C226 C219 177.6(6) . . . . ?
C212 C213 C227 C209 -5.1(9) . . . . ?
C214 C213 C227 C209 171.2(6) . . . . ?
C212 C213 C227 O23 -177.8(6) . . . . ?
C214 C213 C227 O23 -1.4(9) . . . . ?
C210 C209 C227 C213 4.9(9) . . . . ?
C208 C209 C227 C213 -172.7(6) . . . . ?
C210 C209 C227 O23 178.1(5) . . . . ?
C208 C209 C227 O23 0.5(9) . . . . ?
C235 O23 C227 C213 -58.7(8) . . . . ?
C235 O23 C227 C209 128.2(6) . . . . ?
C206 C207 C228 O24 -173.0(5) . . . . ?
C208 C207 C228 O24 3.6(9) . . . . ?
C206 C207 C228 C203 5.9(9) . . . . ?
C208 C207 C228 C203 -177.4(5) . . . . ?
C204 C203 C228 O24 173.1(5) . . . . ?
C202 C203 C228 O24 -7.8(7) . . . . ?
C204 C203 C228 C207 -5.9(9) . . . . ?
C202 C203 C228 C207 173.2(5) . . . . ?
C233 N21 C229 O21 179.5(5) . . . . ?
Pd2 N21 C229 O21 11.8(7) . . . . ?
C233 N21 C229 C230 2.4(9) . . . . ?
Pd2 N21 C229 C230 -165.3(5) . . . . ?
C225 O21 C229 N21 157.7(5) . . . . ?
C225 O21 C229 C230 -25.2(9) . . . . ?
N21 C229 C230 C231 -0.3(10) . . . . ?
O21 C229 C230 C231 -177.1(6) . . . . ?
C229 C230 C231 C232 -2.9(11) . . . . ?
C229 C230 C231 C234 176.6(7) . . . . ?
C230 C231 C232 C233 4.0(11) . . . . ?
C234 C231 C232 C233 -175.4(7) . . . . ?
C231 C232 C233 N21 -2.0(12) . . . . ?
C229 N21 C233 C232 -1.2(10) . . . . ?
Pd2 N21 C233 C232 166.6(6) . . . . ?
C239 N22 C235 O23 179.5(5) . . . . ?
Pd2 N22 C235 O23 -3.2(7) . . . . ?
C239 N22 C235 C236 0.4(9) . . . . ?
Pd2 N22 C235 C236 177.7(5) . . . . ?
C227 O23 C235 N22 166.5(5) . . . . ?
C227 O23 C235 C236 -14.5(9) . . . . ?
N22 C235 C236 C237 -1.1(11) . . . . ?
O23 C235 C236 C237 179.9(6) . . . . ?
C235 C236 C237 C238 0.0(10) . . . . ?
C236 C237 C238 C239 1.6(11) . . . . ?
C237 C238 C239 N22 -2.3(10) . . . . ?
C235 N22 C239 C238 1.3(9) . . . . ?
Pd2 N22 C239 C238 -176.2(5) . . . . ?
