#------------------------------------------------------------------------------
#$Date: 2022-06-29 12:17:04 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/85/4078509.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_4078509
loop_
_publ_author_name
'Li, Yang'
'Wang, Wen-Hua'
'He, Ke-Han'
'Shi, Zhang-Jie'
_publ_section_title
;
 Mechanistic Insight into the Regioselective Palladation of Indole
 Derivatives: Tetranuclear Indolyl Palladacycles with High C2--Pd or
 C3--Pd Bond Selectivity
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              4397
_journal_paper_doi               10.1021/om300284t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C56 H74 N2 O12 Pd4'
_chemical_formula_sum            'C56 H74 N2 O12 Pd4'
_chemical_formula_weight         1392.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.25(3)
_cell_angle_beta                 104.540(2)
_cell_angle_gamma                101.35(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0615(9)
_cell_length_b                   12.7131(14)
_cell_length_c                   13.9613(16)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.982
_cell_measurement_theta_min      2.877
_cell_volume                     1526.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7699
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.7844
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.450
_refine_diff_density_min         -2.305
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.1250P)²+17.2876P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2502
_reflns_number_gt                3614
_reflns_number_total             5213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300284t_si_002.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1527.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.49559(9) 0.44931(7) 0.33187(7) 0.0383(3) Uani 1 1 d . . .
Pd2 Pd 0.35420(9) 0.34141(7) 0.44952(7) 0.0384(3) Uani 1 1 d . . .
N1 N 0.4596(12) 0.6539(9) 0.2481(8) 0.051(3) Uani 1 1 d . . .
O1 O 0.2967(10) 0.3931(8) 0.2181(7) 0.055(2) Uani 1 1 d . . .
O2 O 0.1877(10) 0.3104(9) 0.3077(7) 0.062(2) Uani 1 1 d . . .
O3 O 0.5094(10) 0.2777(8) 0.2697(7) 0.055(2) Uani 1 1 d . . .
O4 O 0.4035(10) 0.1985(8) 0.3628(7) 0.055(2) Uani 1 1 d . . .
O5 O 0.6799(9) 0.5152(6) 0.4554(6) 0.0393(18) Uani 1 1 d . . .
O6 O 0.1139(17) 0.1630(15) 0.5631(15) 0.124(5) Uani 1 1 d . . .
C1 C 0.3451(15) 0.6692(12) 0.2835(10) 0.053(3) Uani 1 1 d . A .
C2 C 0.5572(14) 0.6354(11) 0.3232(10) 0.049(3) Uani 1 1 d . A .
H2 H 0.6448 0.6257 0.3183 0.058 Uiso 1 1 calc R . .
C3 C 0.5091(13) 0.6329(10) 0.4082(9) 0.042(3) Uani 1 1 d . . .
C4 C 0.3704(14) 0.6576(11) 0.3824(10) 0.048(3) Uani 1 1 d . A .
C5 C 0.2715(14) 0.6706(11) 0.4351(11) 0.054(3) Uani 1 1 d . . .
H5A H 0.2864 0.6623 0.5001 0.065 Uiso 1 1 calc R A .
C6 C 0.1481(16) 0.6967(13) 0.3894(13) 0.065(4) Uani 1 1 d . A .
H6 H 0.0815 0.7066 0.4248 0.078 Uiso 1 1 calc R . .
C7 C 0.1253(17) 0.7075(13) 0.2922(13) 0.068(4) Uani 1 1 d . . .
H7 H 0.0427 0.7244 0.2632 0.082 Uiso 1 1 calc R A .
C8 C 0.2192(15) 0.6943(12) 0.2377(11) 0.058(3) Uani 1 1 d . A .
H8 H 0.2018 0.7015 0.1720 0.070 Uiso 1 1 calc R . .
C9 C 0.501(16) 0.673(16) 0.159(18) 0.05(2) Uani 0.51(18) 1 d P A 1
C10 C 0.398(11) 0.614(8) 0.059(6) 0.058(15) Uani 0.51(18) 1 d P A 1
H10 H 0.3092 0.5659 0.0502 0.070 Uiso 0.51(18) 1 calc PR A 1
C11 C 0.419(13) 0.623(9) -0.037(6) 0.06(2) Uani 0.51(18) 1 d P A 1
H11 H 0.3479 0.5813 -0.1063 0.072 Uiso 0.51(18) 1 calc PR A 1
C12 C 0.551(16) 0.696(9) -0.016(6) 0.062(18) Uani 0.51(18) 1 d P A 1
H12 H 0.5699 0.7077 -0.0745 0.075 Uiso 0.51(18) 1 calc PR A 1
C13 C 0.659(11) 0.755(6) 0.086(8) 0.061(15) Uani 0.51(18) 1 d P A 1
H13 H 0.7485 0.8024 0.0951 0.074 Uiso 0.51(18) 1 calc PR A 1
C14 C 0.636(12) 0.743(8) 0.178(7) 0.058(15) Uani 0.51(18) 1 d P A 1
H14 H 0.7081 0.7798 0.2470 0.070 Uiso 0.51(18) 1 calc PR A 1
C9' C 0.457(16) 0.649(17) 0.145(19) 0.05(2) Uani 0.49(18) 1 d P A 2
C10' C 0.339(11) 0.575(8) 0.043(6) 0.059(15) Uani 0.49(18) 1 d P A 2
H10' H 0.2562 0.5257 0.0412 0.071 Uiso 0.49(18) 1 calc PR A 2
C11' C 0.351(13) 0.576(9) -0.051(4) 0.064(18) Uani 0.49(18) 1 d P A 2
H11' H 0.2775 0.5264 -0.1183 0.076 Uiso 0.49(18) 1 calc PR A 2
C12' C 0.475(15) 0.654(10) -0.046(9) 0.06(2) Uani 0.49(18) 1 d P A 2
H12' H 0.4779 0.6585 -0.1104 0.070 Uiso 0.49(18) 1 calc PR A 2
C13' C 0.592(13) 0.723(8) 0.048(8) 0.07(2) Uani 0.49(18) 1 d P A 2
H13' H 0.6769 0.7681 0.0471 0.078 Uiso 0.49(18) 1 calc PR A 2
C14' C 0.579(12) 0.724(8) 0.145(8) 0.058(16) Uani 0.49(18) 1 d P A 2
H14' H 0.6525 0.7748 0.2121 0.069 Uiso 0.49(18) 1 calc PR A 2
C15 C 0.1851(15) 0.3351(12) 0.2299(11) 0.056(3) Uani 1 1 d . B .
C16 C 0.0401(17) 0.2884(14) 0.1338(12) 0.069(4) Uani 1 1 d . . .
C17 C 0.037(11) 0.332(7) 0.049(7) 0.085(18) Uani 0.51(9) 1 d P B 1
H17A H 0.0454 0.4149 0.0794 0.127 Uiso 0.51(9) 1 calc PR B 1
H17B H -0.0534 0.2878 -0.0116 0.127 Uiso 0.51(9) 1 calc PR B 1
H17C H 0.1156 0.3212 0.0238 0.127 Uiso 0.51(9) 1 calc PR B 1
C18 C -0.003(7) 0.157(5) 0.089(6) 0.11(2) Uani 0.51(9) 1 d P B 1
H18A H -0.0963 0.1224 0.0310 0.163 Uiso 0.51(9) 1 calc PR B 1
H18B H -0.0089 0.1331 0.1460 0.163 Uiso 0.51(9) 1 calc PR B 1
H18C H 0.0671 0.1292 0.0601 0.163 Uiso 0.51(9) 1 calc PR B 1
C19 C -0.065(4) 0.335(7) 0.188(4) 0.084(16) Uani 0.51(9) 1 d P B 1
H19A H -0.0537 0.3228 0.2530 0.126 Uiso 0.51(9) 1 calc PR B 1
H19B H -0.1630 0.2926 0.1373 0.126 Uiso 0.51(9) 1 calc PR B 1
H19C H -0.0450 0.4184 0.2067 0.126 Uiso 0.51(9) 1 calc PR B 1
C17' C -0.082(4) 0.255(7) 0.165(4) 0.087(18) Uani 0.49(9) 1 d P B 2
H17D H -0.1126 0.1702 0.1412 0.130 Uiso 0.49(9) 1 calc PR B 2
H17E H -0.1597 0.2773 0.1311 0.130 Uiso 0.49(9) 1 calc PR B 2
H17F H -0.0540 0.2945 0.2433 0.130 Uiso 0.49(9) 1 calc PR B 2
C18' C 0.046(12) 0.378(7) 0.078(8) 0.09(2) Uani 0.49(9) 1 d P B 2
H18D H 0.0593 0.4562 0.1312 0.131 Uiso 0.49(9) 1 calc PR B 2
H18E H -0.0425 0.3513 0.0176 0.131 Uiso 0.49(9) 1 calc PR B 2
H18F H 0.1260 0.3804 0.0519 0.131 Uiso 0.49(9) 1 calc PR B 2
C19' C 0.054(7) 0.160(5) 0.045(5) 0.097(18) Uani 0.49(9) 1 d P B 2
H19D H 0.0915 0.1757 -0.0071 0.145 Uiso 0.49(9) 1 calc PR B 2
H19E H -0.0403 0.1008 0.0064 0.145 Uiso 0.49(9) 1 calc PR B 2
H19F H 0.1178 0.1315 0.0852 0.145 Uiso 0.49(9) 1 calc PR B 2
C20 C 0.4644(14) 0.1933(11) 0.2929(10) 0.048(3) Uani 1 1 d . C .
C21 C 0.4910(16) 0.0754(12) 0.2312(12) 0.061(3) Uani 1 1 d . . .
C22 C 0.649(5) 0.091(4) 0.280(4) 0.085(14) Uani 0.52(5) 1 d P C 1
H22A H 0.6667 0.0822 0.3468 0.127 Uiso 0.52(5) 1 calc PR C 1
H22B H 0.7062 0.1684 0.2942 0.127 Uiso 0.52(5) 1 calc PR C 1
H22C H 0.6743 0.0313 0.2286 0.127 Uiso 0.52(5) 1 calc PR C 1
C23 C 0.393(5) -0.027(3) 0.235(3) 0.077(13) Uani 0.52(5) 1 d P C 1
H23A H 0.2937 -0.0347 0.2008 0.116 Uiso 0.52(5) 1 calc PR C 1
H23B H 0.4103 -0.0126 0.3106 0.116 Uiso 0.52(5) 1 calc PR C 1
H23C H 0.4116 -0.0990 0.1976 0.116 Uiso 0.52(5) 1 calc PR C 1
C24 C 0.455(6) 0.053(3) 0.108(3) 0.082(12) Uani 0.52(5) 1 d P C 1
H24A H 0.5201 0.1164 0.1041 0.123 Uiso 0.52(5) 1 calc PR C 1
H24B H 0.3571 0.0515 0.0785 0.123 Uiso 0.52(5) 1 calc PR C 1
H24C H 0.4657 -0.0214 0.0669 0.123 Uiso 0.52(5) 1 calc PR C 1
C22' C 0.372(5) 0.013(4) 0.120(4) 0.096(18) Uani 0.48(5) 1 d P C 2
H22D H 0.3912 0.0516 0.0753 0.144 Uiso 0.48(5) 1 calc PR C 2
H22E H 0.2812 0.0159 0.1290 0.144 Uiso 0.48(5) 1 calc PR C 2
H22F H 0.3687 -0.0686 0.0862 0.144 Uiso 0.48(5) 1 calc PR C 2
C23' C 0.627(5) 0.097(4) 0.217(4) 0.077(13) Uani 0.48(5) 1 d P C 2
H23D H 0.7026 0.1410 0.2880 0.115 Uiso 0.48(5) 1 calc PR C 2
H23E H 0.6296 0.1412 0.1748 0.115 Uiso 0.48(5) 1 calc PR C 2
H23F H 0.6406 0.0219 0.1799 0.115 Uiso 0.48(5) 1 calc PR C 2
C24' C 0.500(6) 0.002(3) 0.308(4) 0.086(15) Uani 0.48(5) 1 d P C 2
H24D H 0.4086 -0.0197 0.3164 0.128 Uiso 0.48(5) 1 calc PR C 2
H24E H 0.5740 0.0519 0.3786 0.128 Uiso 0.48(5) 1 calc PR C 2
H24F H 0.5237 -0.0684 0.2730 0.128 Uiso 0.48(5) 1 calc PR C 2
C25 C 0.8019(12) 0.5266(9) 0.4419(8) 0.039(3) Uani 1 1 d . . .
H25A H 0.8129 0.5758 0.4043 0.058 Uiso 1 1 calc R . .
H25B H 0.8062 0.4496 0.3992 0.058 Uiso 1 1 calc R . .
H25C H 0.8785 0.5629 0.5122 0.058 Uiso 1 1 calc R . .
C26 C 0.256(3) 0.0495(19) 0.492(2) 0.111(7) Uani 1 1 d . . .
H26A H 0.2214 -0.0340 0.4438 0.167 Uiso 1 1 calc R . .
H26B H 0.2985 0.0609 0.5665 0.167 Uiso 1 1 calc R . .
H26C H 0.3285 0.0897 0.4723 0.167 Uiso 1 1 calc R . .
C27 C 0.132(2) 0.0996(17) 0.4828(18) 0.084(5) Uani 1 1 d . . .
C28 C 0.040(3) 0.069(2) 0.367(2) 0.125(8) Uani 1 1 d . . .
H28A H 0.0991 0.0997 0.3325 0.188 Uiso 1 1 calc R . .
H28B H -0.0365 0.1027 0.3680 0.188 Uiso 1 1 calc R . .
H28C H 0.0001 -0.0164 0.3260 0.188 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'
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
O5 Pd1 O1 173.1(3) . .
O5 Pd1 O3 94.5(3) . .
O1 Pd1 O3 90.6(4) . .
O5 Pd1 C3 78.6(4) . .
O1 Pd1 C3 96.5(4) . .
O3 Pd1 C3 172.9(4) . .
O5 Pd1 C2 86.3(4) . .
O1 Pd1 C2 92.4(4) . .
O3 Pd1 C2 143.4(4) . .
C3 Pd1 C2 35.5(4) . .
O5 Pd1 Pd2 90.1(2) . .
O1 Pd1 Pd2 86.4(3) . .
O3 Pd1 Pd2 77.8(2) . .
C3 Pd1 Pd2 103.7(3) . .
C2 Pd1 Pd2 138.8(3) . .
O5 Pd1 Pd2 41.1(2) . 2_666
O1 Pd1 Pd2 132.5(3) . 2_666
O3 Pd1 Pd2 132.5(3) . 2_666
C3 Pd1 Pd2 41.6(3) . 2_666
C2 Pd1 Pd2 65.8(3) . 2_666
Pd2 Pd1 Pd2 84.98(4) . 2_666
O5 Pd2 C3 82.2(4) 2_666 2_666
O5 Pd2 O4 175.4(3) 2_666 .
C3 Pd2 O4 93.4(4) 2_666 .
O5 Pd2 O2 94.3(4) 2_666 .
C3 Pd2 O2 172.3(4) 2_666 .
O4 Pd2 O2 90.2(4) . .
O5 Pd2 Pd1 97.6(2) 2_666 .
C3 Pd2 Pd1 112.8(4) 2_666 .
O4 Pd2 Pd1 82.9(2) . .
O2 Pd2 Pd1 74.4(3) . .
O5 Pd2 Pd1 40.6(2) 2_666 2_666
C3 Pd2 Pd1 45.9(3) 2_666 2_666
O4 Pd2 Pd1 134.8(3) . 2_666
O2 Pd2 Pd1 132.8(3) . 2_666
Pd1 Pd2 Pd1 95.02(4) . 2_666
C2 N1 C1 108.5(10) . .
C2 N1 C9' 130(8) . .
C1 N1 C9' 121(7) . .
C2 N1 C9 119(7) . .
C1 N1 C9 132(7) . .
C9' N1 C9 17(8) . .
C15 O1 Pd1 120.2(8) . .
C15 O2 Pd2 133.4(9) . .
C20 O3 Pd1 128.5(8) . .
C20 O4 Pd2 125.1(8) . .
C25 O5 Pd1 122.4(7) . .
C25 O5 Pd2 118.5(7) . 2_666
Pd1 O5 Pd2 98.3(3) . 2_666
N1 C1 C4 108.4(11) . .
N1 C1 C8 130.9(12) . .
C4 C1 C8 120.7(13) . .
N1 C2 C3 111.8(11) . .
N1 C2 Pd1 118.3(9) . .
C3 C2 Pd1 63.1(6) . .
N1 C2 H2 124.1 . .
C3 C2 H2 124.1 . .
Pd1 C2 H2 88.9 . .
C2 C3 C4 103.8(10) . .
C2 C3 Pd2 121.2(9) . 2_666
C4 C3 Pd2 130.3(8) . 2_666
C2 C3 Pd1 81.4(7) . .
C4 C3 Pd1 115.5(8) . .
Pd2 C3 Pd1 92.5(4) 2_666 .
C5 C4 C1 119.5(12) . .
C5 C4 C3 133.0(11) . .
C1 C4 C3 107.5(11) . .
C4 C5 C6 119.2(13) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
C7 C6 C5 120.3(14) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 C6 122.1(14) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C7 C8 C1 118.1(13) . .
C7 C8 H8 120.9 . .
C1 C8 H8 120.9 . .
C10 C9 C14 122(10) . .
C10 C9 N1 115(8) . .
C14 C9 N1 122(10) . .
C9 C10 C11 123(8) . .
C9 C10 H10 118.6 . .
C11 C10 H10 118.6 . .
C12 C11 C10 114(5) . .
C12 C11 H11 122.8 . .
C10 C11 H11 122.8 . .
C11 C12 C13 123(6) . .
C11 C12 H12 118.4 . .
C13 C12 H12 118.4 . .
C12 C13 C14 121(5) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C9 C14 C13 116(10) . .
C9 C14 H14 121.8 . .
C13 C14 H14 121.8 . .
C14' C9' N1 116(10) . .
C14' C9' C10' 120(10) . .
N1 C9' C10' 125(10) . .
C11' C10' C9' 119(9) . .
C11' C10' H10' 120.5 . .
C9' C10' H10' 120.5 . .
C10' C11' C12' 119(6) . .
C10' C11' H11' 120.4 . .
C12' C11' H11' 120.4 . .
C13' C12' C11' 124(6) . .
C13' C12' H12' 117.9 . .
C11' C12' H12' 117.9 . .
C12' C13' C14' 116(6) . .
C12' C13' H13' 121.8 . .
C14' C13' H13' 121.8 . .
C9' C14' C13' 121(10) . .
C9' C14' H14' 119.3 . .
C13' C14' H14' 119.3 . .
O2 C15 O1 125.6(12) . .
O2 C15 C16 118.6(13) . .
O1 C15 C16 115.8(12) . .
C17' C16 C17 125(5) . .
C17' C16 C18 75(3) . .
C17 C16 C18 113(3) . .
C17' C16 C19 36(2) . .
C17 C16 C19 106(4) . .
C18 C16 C19 110(3) . .
C17' C16 C15 112(2) . .
C17 C16 C15 117(4) . .
C18 C16 C15 106(2) . .
C19 C16 C15 104.6(19) . .
C17' C16 C18' 121(5) . .
C17 C16 C18' 20(3) . .
C18 C16 C18' 133(3) . .
C19 C16 C18' 93(4) . .
C15 C16 C18' 107(4) . .
C17' C16 C19' 107(3) . .
C17 C16 C19' 87(3) . .
C18 C16 C19' 33(2) . .
C19 C16 C19' 141(3) . .
C15 C16 C19' 101.2(19) . .
C18' C16 C19' 107(4) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C17' H17D 109.5 . .
C16 C17' H17E 109.5 . .
H17D C17' H17E 109.5 . .
C16 C17' H17F 109.5 . .
H17D C17' H17F 109.5 . .
H17E C17' H17F 109.5 . .
C16 C18' H18D 109.5 . .
C16 C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C16 C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C16 C19' H19D 109.5 . .
C16 C19' H19E 109.5 . .
H19D C19' H19E 109.5 . .
C16 C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
O3 C20 O4 125.6(11) . .
O3 C20 C21 115.8(11) . .
O4 C20 C21 118.5(11) . .
C23' C21 C23 134(2) . .
C23' C21 C22 35(2) . .
C23 C21 C22 113(3) . .
C23' C21 C22' 109(3) . .
C23 C21 C22' 75(3) . .
C22 C21 C22' 138(2) . .
C23' C21 C20 112(2) . .
C23 C21 C20 110.7(15) . .
C22 C21 C20 108.4(18) . .
C22' C21 C20 106.2(19) . .
C23' C21 C24 75(2) . .
C23 C21 C24 109(2) . .
C22 C21 C24 109(3) . .
C22' C21 C24 37(2) . .
C20 C21 C24 107.4(17) . .
C23' C21 C24' 105(3) . .
C23 C21 C24' 42.9(18) . .
C22 C21 C24' 74(3) . .
C22' C21 C24' 116(3) . .
C20 C21 C24' 108.6(15) . .
C24 C21 C24' 141(2) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C22' H22D 109.5 . .
C21 C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C21 C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C21 C23' H23D 109.5 . .
C21 C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C21 C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
C21 C24' H24D 109.5 . .
C21 C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C21 C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
O5 C25 H25A 109.5 . .
O5 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O5 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O6 C27 C26 121(2) . .
O6 C27 C28 124(2) . .
C26 C27 C28 115(2) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 O5 1.962(7) .
Pd1 O1 2.014(9) .
Pd1 O3 2.084(9) .
Pd1 C3 2.146(11) .
Pd1 C2 2.380(12) .
Pd1 Pd2 2.9397(12) .
Pd1 Pd2 2.9825(18) 2_666
Pd2 O5 1.981(7) 2_666
Pd2 C3 1.981(11) 2_666
Pd2 O4 2.018(8) .
Pd2 O2 2.095(9) .
Pd2 Pd1 2.9825(18) 2_666
N1 C2 1.368(16) .
N1 C1 1.384(17) .
N1 C9' 1.4(2) .
N1 C9 1.5(2) .
O1 C15 1.299(16) .
O2 C15 1.232(16) .
O3 C20 1.262(15) .
O4 C20 1.266(15) .
O5 C25 1.277(14) .
O5 Pd2 1.981(7) 2_666
O6 C27 1.20(2) .
C1 C4 1.406(17) .
C1 C8 1.420(18) .
C2 C3 1.397(16) .
C2 H2 0.9300 .
C3 C4 1.476(17) .
C3 Pd2 1.981(11) 2_666
C4 C5 1.379(17) .
C5 C6 1.406(19) .
C5 H5A 0.9300 .
C6 C7 1.38(2) .
C6 H6 0.9300 .
C7 C8 1.35(2) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.35(18) .
C9 C14 1.37(12) .
C10 C11 1.43(9) .
C10 H10 0.9300 .
C11 C12 1.36(8) .
C11 H11 0.9300 .
C12 C13 1.39(6) .
C12 H12 0.9300 .
C13 C14 1.41(10) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C9' C14' 1.38(14) .
C9' C10' 1.44(16) .
C10' C11' 1.35(10) .
C10' H10' 0.9300 .
C11' C12' 1.40(6) .
C11' H11' 0.9300 .
C12' C13' 1.36(8) .
C12' H12' 0.9300 .
C13' C14' 1.40(11) .
C13' H13' 0.9300 .
C14' H14' 0.9300 .
C15 C16 1.543(19) .
C16 C17' 1.44(5) .
C16 C17 1.47(11) .
C16 C18 1.48(5) .
C16 C19 1.54(5) .
C16 C18' 1.60(11) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C17' H17D 0.9600 .
C17' H17E 0.9600 .
C17' H17F 0.9600 .
C18' H18D 0.9600 .
C18' H18E 0.9600 .
C18' H18F 0.9600 .
C19' H19D 0.9600 .
C19' H19E 0.9600 .
C19' H19F 0.9600 .
C20 C21 1.549(17) .
C21 C23' 1.42(5) .
C21 C23 1.50(3) .
C21 C22 1.50(5) .
C21 C22' 1.50(4) .
C21 C24 1.57(4) .
C21 C24' 1.65(4) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C22' H22D 0.9600 .
C22' H22E 0.9600 .
C22' H22F 0.9600 .
C23' H23D 0.9600 .
C23' H23E 0.9600 .
C23' H23F 0.9600 .
C24' H24D 0.9600 .
C24' H24E 0.9600 .
C24' H24F 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.51(3) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.51(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
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_4
O5 Pd1 Pd2 O5 81.6(3) . 2_666
O1 Pd1 Pd2 O5 -92.4(3) . 2_666
O3 Pd1 Pd2 O5 176.2(3) . 2_666
C3 Pd1 Pd2 O5 3.4(4) . 2_666
C2 Pd1 Pd2 O5 -2.8(5) . 2_666
Pd2 Pd1 Pd2 O5 40.8(2) 2_666 2_666
O5 Pd1 Pd2 C3 -3.1(4) . 2_666
O1 Pd1 Pd2 C3 -177.1(4) . 2_666
O3 Pd1 Pd2 C3 91.5(4) . 2_666
C3 Pd1 Pd2 C3 -81.4(5) . 2_666
C2 Pd1 Pd2 C3 -87.5(6) . 2_666
Pd2 Pd1 Pd2 C3 -43.9(3) 2_666 2_666
O5 Pd1 Pd2 O4 -93.8(3) . .
O1 Pd1 Pd2 O4 92.2(4) . .
O3 Pd1 Pd2 O4 0.8(4) . .
C3 Pd1 Pd2 O4 -172.0(4) . .
C2 Pd1 Pd2 O4 -178.2(5) . .
Pd2 Pd1 Pd2 O4 -134.6(3) 2_666 .
O5 Pd1 Pd2 O2 174.0(4) . .
O1 Pd1 Pd2 O2 0.0(4) . .
O3 Pd1 Pd2 O2 -91.4(4) . .
C3 Pd1 Pd2 O2 95.7(4) . .
C2 Pd1 Pd2 O2 89.5(6) . .
Pd2 Pd1 Pd2 O2 133.2(3) 2_666 .
O5 Pd1 Pd2 Pd1 40.8(2) . 2_666
O1 Pd1 Pd2 Pd1 -133.2(3) . 2_666
O3 Pd1 Pd2 Pd1 135.4(3) . 2_666
C3 Pd1 Pd2 Pd1 -37.4(3) . 2_666
C2 Pd1 Pd2 Pd1 -43.6(5) . 2_666
Pd2 Pd1 Pd2 Pd1 0.0 2_666 2_666
O5 Pd1 O1 C15 -60(3) . .
O3 Pd1 O1 C15 77.5(10) . .
C3 Pd1 O1 C15 -103.6(10) . .
C2 Pd1 O1 C15 -139.0(10) . .
Pd2 Pd1 O1 C15 -0.3(9) . .
Pd2 Pd1 O1 C15 -80.1(10) 2_666 .
O5 Pd2 O2 C15 97.2(13) 2_666 .
C3 Pd2 O2 C15 160(3) 2_666 .
O4 Pd2 O2 C15 -82.1(13) . .
Pd1 Pd2 O2 C15 0.5(12) . .
Pd1 Pd2 O2 C15 82.7(13) 2_666 .
O5 Pd1 O3 C20 89.2(11) . .
O1 Pd1 O3 C20 -86.1(11) . .
C3 Pd1 O3 C20 103(3) . .
C2 Pd1 O3 C20 179.1(10) . .
Pd2 Pd1 O3 C20 0.1(10) . .
Pd2 Pd1 O3 C20 71.5(11) 2_666 .
O5 Pd2 O4 C20 -99(4) 2_666 .
C3 Pd2 O4 C20 -114.8(11) 2_666 .
O2 Pd2 O4 C20 72.0(10) . .
Pd1 Pd2 O4 C20 -2.2(10) . .
Pd1 Pd2 O4 C20 -92.2(10) 2_666 .
O1 Pd1 O5 C25 -154(3) . .
O3 Pd1 O5 C25 68.4(8) . .
C3 Pd1 O5 C25 -109.9(8) . .
C2 Pd1 O5 C25 -74.9(8) . .
Pd2 Pd1 O5 C25 146.1(7) . .
Pd2 Pd1 O5 C25 -131.6(9) 2_666 .
O1 Pd1 O5 Pd2 -23(3) . 2_666
O3 Pd1 O5 Pd2 -160.0(4) . 2_666
C3 Pd1 O5 Pd2 21.7(4) . 2_666
C2 Pd1 O5 Pd2 56.7(4) . 2_666
Pd2 Pd1 O5 Pd2 -82.3(3) . 2_666
C2 N1 C1 C4 -1.2(14) . .
C9' N1 C1 C4 174(9) . .
C9 N1 C1 C4 -170(9) . .
C2 N1 C1 C8 177.9(14) . .
C9' N1 C1 C8 -7(9) . .
C9 N1 C1 C8 9(9) . .
C1 N1 C2 C3 2.4(14) . .
C9' N1 C2 C3 -172(9) . .
C9 N1 C2 C3 173(8) . .
C1 N1 C2 Pd1 72.6(11) . .
C9' N1 C2 Pd1 -102(9) . .
C9 N1 C2 Pd1 -117(8) . .
O5 Pd1 C2 N1 -176.9(9) . .
O1 Pd1 C2 N1 -3.7(9) . .
O3 Pd1 C2 N1 90.5(11) . .
C3 Pd1 C2 N1 -101.5(12) . .
Pd2 Pd1 C2 N1 -91.1(9) . .
Pd2 Pd1 C2 N1 -139.9(10) 2_666 .
O5 Pd1 C2 C3 -75.5(7) . .
O1 Pd1 C2 C3 97.7(7) . .
O3 Pd1 C2 C3 -168.1(7) . .
Pd2 Pd1 C2 C3 10.4(10) . .
Pd2 Pd1 C2 C3 -38.5(6) 2_666 .
N1 C2 C3 C4 -2.5(14) . .
Pd1 C2 C3 C4 -114.2(9) . .
N1 C2 C3 Pd2 -160.6(8) . 2_666
Pd1 C2 C3 Pd2 87.7(7) . 2_666
N1 C2 C3 Pd1 111.7(10) . .
O5 Pd1 C3 C2 99.8(8) . .
O1 Pd1 C3 C2 -85.1(8) . .
O3 Pd1 C3 C2 86(3) . .
Pd2 Pd1 C3 C2 -173.0(7) . .
Pd2 Pd1 C3 C2 121.2(9) 2_666 .
O5 Pd1 C3 C4 -159.0(9) . .
O1 Pd1 C3 C4 16.1(9) . .
O3 Pd1 C3 C4 -173(3) . .
C2 Pd1 C3 C4 101.3(11) . .
Pd2 Pd1 C3 C4 -71.7(8) . .
Pd2 Pd1 C3 C4 -137.5(11) 2_666 .
O5 Pd1 C3 Pd2 -21.4(4) . 2_666
O1 Pd1 C3 Pd2 153.7(4) . 2_666
O3 Pd1 C3 Pd2 -35(3) . 2_666
C2 Pd1 C3 Pd2 -121.2(9) . 2_666
Pd2 Pd1 C3 Pd2 65.8(4) . 2_666
N1 C1 C4 C5 179.3(12) . .
C8 C1 C4 C5 0.1(19) . .
N1 C1 C4 C3 -0.4(14) . .
C8 C1 C4 C3 -179.5(12) . .
C2 C3 C4 C5 -177.9(14) . .
Pd2 C3 C4 C5 -23(2) 2_666 .
Pd1 C3 C4 C5 95.2(15) . .
C2 C3 C4 C1 1.7(14) . .
Pd2 C3 C4 C1 156.9(10) 2_666 .
Pd1 C3 C4 C1 -85.3(11) . .
C1 C4 C5 C6 -0.7(19) . .
C3 C4 C5 C6 178.8(13) . .
C4 C5 C6 C7 1(2) . .
C5 C6 C7 C8 0(2) . .
C6 C7 C8 C1 0(2) . .
N1 C1 C8 C7 -178.5(14) . .
C4 C1 C8 C7 0(2) . .
C2 N1 C9 C10 136(11) . .
C1 N1 C9 C10 -55(18) . .
C9' N1 C9 C10 -1(42) . .
C2 N1 C9 C14 -42(19) . .
C1 N1 C9 C14 126(13) . .
C9' N1 C9 C14 -179(71) . .
C14 C9 C10 C11 -2(23) . .
N1 C9 C10 C11 180(8) . .
C9 C10 C11 C12 -1(14) . .
C10 C11 C12 C13 2(9) . .
C11 C12 C13 C14 -1(10) . .
C10 C9 C14 C13 3(22) . .
N1 C9 C14 C13 -179(11) . .
C12 C13 C14 C9 -1(14) . .
C2 N1 C9' C14' -57(20) . .
C1 N1 C9' C14' 129(12) . .
C9 N1 C9' C14' -5(41) . .
C2 N1 C9' C10' 123(13) . .
C1 N1 C9' C10' -50(20) . .
C9 N1 C9' C10' 175(72) . .
C14' C9' C10' C11' 2(22) . .
N1 C9' C10' C11' -179(12) . .
C9' C10' C11' C12' -2(14) . .
C10' C11' C12' C13' 5(11) . .
C11' C12' C13' C14' -6(10) . .
N1 C9' C14' C13' 177(9) . .
C10' C9' C14' C13' -3(23) . .
C12' C13' C14' C9' 5(15) . .
Pd2 O2 C15 O1 -1(2) . .
Pd2 O2 C15 C16 175.4(10) . .
Pd1 O1 C15 O2 0.7(19) . .
Pd1 O1 C15 C16 -175.7(9) . .
O2 C15 C16 C17' 19(4) . .
O1 C15 C16 C17' -164(4) . .
O2 C15 C16 C17 173(4) . .
O1 C15 C16 C17 -11(4) . .
O2 C15 C16 C18 -61(4) . .
O1 C15 C16 C18 116(4) . .
O2 C15 C16 C19 56(3) . .
O1 C15 C16 C19 -127(3) . .
O2 C15 C16 C18' 153(4) . .
O1 C15 C16 C18' -30(4) . .
O2 C15 C16 C19' -95(3) . .
O1 C15 C16 C19' 82(3) . .
Pd1 O3 C20 O4 -2(2) . .
Pd1 O3 C20 C21 179.7(9) . .
Pd2 O4 C20 O3 3.2(19) . .
Pd2 O4 C20 C21 -178.4(9) . .
O3 C20 C21 C23' 38(3) . .
O4 C20 C21 C23' -141(3) . .
O3 C20 C21 C23 -161(2) . .
O4 C20 C21 C23 20(3) . .
O3 C20 C21 C22 75(3) . .
O4 C20 C21 C22 -104(3) . .
O3 C20 C21 C22' -81(3) . .
O4 C20 C21 C22' 100(3) . .
O3 C20 C21 C24 -43(3) . .
O4 C20 C21 C24 139(2) . .
O3 C20 C21 C24' 153(2) . .
O4 C20 C21 C24' -25(2) . .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-06-29T12:15:00+03:00
;
 Removed the '_chemical_name_common' data item that had an incorrect value.
;
