#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:07:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349869.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_4349869
loop_
_publ_author_name
'Fortea-Pérez, Francisco Ramón'
'El Idrissi Moubtassim, Mouly Lahcen'
'Armentano, Donatella'
'De Munno, Giovanni'
'Julve, Miguel'
'Stiriba, Salah-Eddine'
_publ_section_title
;
 Structurally characterized dipalladium(ii)-oxamate metallacyclophanes as
 efficient catalysts for sustainable Heck and Suzuki reactions in ionic
 liquids
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2148
_journal_paper_doi               10.1039/C8QI00498F
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C108 H192 N8 O20 Pd2'
_chemical_formula_weight         2135.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-05-28 deposited with the CCDC.
2018-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                102.903(2)
_cell_angle_beta                 102.983(2)
_cell_angle_gamma                105.397(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4534(7)
_cell_length_b                   14.7803(10)
_cell_length_c                   20.3003(13)
_cell_measurement_reflns_used    8721
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      2.4
_cell_volume                     2809.8(3)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37656
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.151
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         9868
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+1.7150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9054
_reflns_number_total             9868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi00498f2.cif
_cod_data_source_block           DATA4a
_cod_database_code               4349869
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.962
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pd1 Pd 0.55484(2) 0.38726(2) 0.30842(2) 0.01348(6) Uani 1 1 d . .
O1 O 0.59462(15) 0.52872(10) 0.36055(7) 0.0196(3) Uani 1 1 d . .
O2 O 0.50210(15) 0.64867(10) 0.36658(8) 0.0206(3) Uani 1 1 d . .
O3 O 0.29165(15) 0.53144(10) 0.24430(8) 0.0199(3) Uani 1 1 d . .
N1 N 0.39132(17) 0.40921(12) 0.24734(9) 0.0158(4) Uani 1 1 d . .
C1 C 0.5015(2) 0.56605(15) 0.33859(10) 0.0161(4) Uani 1 1 d D .
C2 C 0.3819(2) 0.49880(15) 0.27108(10) 0.0158(4) Uani 1 1 d D .
C3 C 0.2849(2) 0.34230(14) 0.18565(10) 0.0155(4) Uani 1 1 d . .
C4 C 0.3183(2) 0.30223(15) 0.12544(11) 0.0169(4) Uani 1 1 d . .
H4 H 0.4125 0.3218 0.1253 0.020 Uiso 1 1 calc R U
C5 C 0.2163(2) 0.23436(15) 0.06586(11) 0.0185(4) Uani 1 1 d . .
H5 H 0.2410 0.2077 0.0254 0.022 Uiso 1 1 calc R U
C6 C 0.0768(2) 0.20471(14) 0.06493(11) 0.0169(4) Uani 1 1 d . .
C7 C 0.0430(2) 0.24670(15) 0.12491(11) 0.0198(4) Uani 1 1 d . .
H7 H -0.0514 0.2288 0.1247 0.024 Uiso 1 1 calc R U
C8 C 0.1455(2) 0.31392(15) 0.18439(11) 0.0186(4) Uani 1 1 d . .
H8 H 0.1210 0.3411 0.2248 0.022 Uiso 1 1 calc R U
C9 C -0.0290(2) 0.13018(15) 0.00506(11) 0.0190(4) Uani 1 1 d . .
C10 C -0.1167(2) 0.06476(15) -0.04324(11) 0.0193(4) Uani 1 1 d . .
C11 C -0.2232(2) -0.01469(15) -0.09981(11) 0.0182(4) Uani 1 1 d . .
C12 C -0.1943(2) -0.05957(15) -0.16070(11) 0.0186(4) Uani 1 1 d . .
H12 H -0.1031 -0.0377 -0.1647 0.022 Uiso 1 1 calc R U
C13 C -0.2982(2) -0.13585(15) -0.21520(11) 0.0170(4) Uani 1 1 d . .
H13 H -0.2774 -0.1661 -0.2561 0.020 Uiso 1 1 calc R U
C14 C -0.4329(2) -0.16843(14) -0.21042(10) 0.0156(4) Uani 1 1 d . .
C15 C -0.4614(2) -0.12488(15) -0.14962(11) 0.0183(4) Uani 1 1 d . .
H15 H -0.5526 -0.1473 -0.1457 0.022 Uiso 1 1 calc R U
C16 C -0.3584(2) -0.04938(15) -0.09495(11) 0.0202(4) Uani 1 1 d . .
H16 H -0.3792 -0.0206 -0.0537 0.024 Uiso 1 1 calc R U
C17 C -0.6483(2) -0.22250(15) -0.29834(11) 0.0172(4) Uani 1 1 d D .
C18 C -0.7601(2) -0.30848(15) -0.35902(10) 0.0171(4) Uani 1 1 d D .
N2 N -0.53919(17) -0.24538(12) -0.26727(9) 0.0152(3) Uani 1 1 d . .
O6 O -0.66303(15) -0.14021(10) -0.28355(8) 0.0233(3) Uani 1 1 d . .
O5 O -0.86972(15) -0.29863(11) -0.38834(8) 0.0216(3) Uani 1 1 d . .
O4 O -0.72809(14) -0.38748(10) -0.37615(7) 0.0180(3) Uani 1 1 d . .
N3 N 0.47326(18) 0.82458(12) 0.23292(9) 0.0182(4) Uani 1 1 d . .
C19 C 0.5136(2) 0.73179(15) 0.22879(11) 0.0197(4) Uani 1 1 d . .
H19A H 0.5094 0.7134 0.2725 0.024 Uiso 1 1 calc R U
H19B H 0.4431 0.6776 0.1883 0.024 Uiso 1 1 calc R U
C20 C 0.6569(2) 0.73939(17) 0.22022(13) 0.0261(5) Uani 1 1 d . .
H20A H 0.7298 0.7864 0.2635 0.031 Uiso 1 1 calc R U
H20B H 0.6668 0.7643 0.1796 0.031 Uiso 1 1 calc R U
C21 C 0.6760(3) 0.63813(18) 0.20762(13) 0.0288(5) Uani 1 1 d . .
H21A H 0.7737 0.6465 0.2087 0.035 Uiso 1 1 calc R U
H21B H 0.6600 0.6124 0.2472 0.035 Uiso 1 1 calc R U
C22 C 0.5809(3) 0.5624(2) 0.13851(16) 0.0426(7) Uani 1 1 d . .
H22A H 0.5996 0.5002 0.1348 0.064 Uiso 1 1 calc R U
H22B H 0.5979 0.5860 0.0988 0.064 Uiso 1 1 calc R U
H22C H 0.4837 0.5521 0.1372 0.064 Uiso 1 1 calc R U
C23 C 0.4577(2) 0.84915(16) 0.16352(11) 0.0220(5) Uani 1 1 d . .
H23A H 0.5467 0.8572 0.1523 0.026 Uiso 1 1 calc R U
H23B H 0.4420 0.9133 0.1704 0.026 Uiso 1 1 calc R U
C24 C 0.3410(3) 0.7742(2) 0.09987(12) 0.0316(6) Uani 1 1 d . .
H24A H 0.3362 0.7069 0.1013 0.038 Uiso 1 1 calc R U
H24B H 0.2510 0.7825 0.1021 0.038 Uiso 1 1 calc R U
C25 C 0.3653(3) 0.78699(19) 0.03079(12) 0.0323(6) Uani 1 1 d . .
H25A H 0.2770 0.7526 -0.0082 0.039 Uiso 1 1 calc R U
H25B H 0.3924 0.8578 0.0345 0.039 Uiso 1 1 calc R U
C26 C 0.4774(3) 0.7475(2) 0.01232(13) 0.0409(7) Uani 1 1 d . .
H26A H 0.4889 0.7585 -0.0322 0.061 Uiso 1 1 calc R U
H26B H 0.4498 0.6768 0.0069 0.061 Uiso 1 1 calc R U
H26C H 0.5655 0.7818 0.0504 0.061 Uiso 1 1 calc R U
C27 C 0.3368(2) 0.80235(16) 0.25065(11) 0.0202(4) Uani 1 1 d . .
H27A H 0.3526 0.7878 0.2965 0.024 Uiso 1 1 calc R U
H27B H 0.2690 0.7421 0.2140 0.024 Uiso 1 1 calc R U
C28 C 0.2717(2) 0.88359(16) 0.25562(11) 0.0226(5) Uani 1 1 d . .
H28A H 0.2240 0.8830 0.2074 0.027 Uiso 1 1 calc R U
H28B H 0.3451 0.9485 0.2798 0.027 Uiso 1 1 calc R U
C29 C 0.1666(3) 0.86674(18) 0.29746(13) 0.0284(5) Uani 1 1 d . .
H29A H 0.1039 0.7975 0.2777 0.034 Uiso 1 1 calc R U
H29B H 0.2178 0.8769 0.3473 0.034 Uiso 1 1 calc R U
C30 C 0.0793(3) 0.9338(2) 0.29604(14) 0.0344(6) Uani 1 1 d . .
H30A H 0.0152 0.9195 0.3238 0.052 Uiso 1 1 calc R U
H30B H 0.0260 0.9228 0.2469 0.052 Uiso 1 1 calc R U
H30C H 0.1404 1.0026 0.3164 0.052 Uiso 1 1 calc R U
C31 C 0.5849(2) 0.91318(15) 0.28901(11) 0.0197(4) Uani 1 1 d . .
H31A H 0.5620 0.9730 0.2851 0.024 Uiso 1 1 calc R U
H31B H 0.6747 0.9193 0.2789 0.024 Uiso 1 1 calc R U
C32 C 0.6034(2) 0.90993(16) 0.36487(11) 0.0218(5) Uani 1 1 d . .
H32A H 0.6062 0.8444 0.3676 0.026 Uiso 1 1 calc R U
H32B H 0.5237 0.9209 0.3800 0.026 Uiso 1 1 calc R U
C33 C 0.7385(2) 0.98924(17) 0.41392(12) 0.0265(5) Uani 1 1 d . .
H33A H 0.7408 1.0534 0.4062 0.032 Uiso 1 1 calc R U
H33B H 0.8186 0.9733 0.4024 0.032 Uiso 1 1 calc R U
C34 C 0.7512(3) 0.99698(18) 0.49176(12) 0.0310(5) Uani 1 1 d . .
H34A H 0.8379 1.0490 0.5221 0.047 Uiso 1 1 calc R U
H34B H 0.7519 0.9341 0.4998 0.047 Uiso 1 1 calc R U
H34C H 0.6719 1.0128 0.5032 0.047 Uiso 1 1 calc R U
N4 N 0.10576(17) 0.61112(12) 0.40034(9) 0.0157(4) Uani 1 1 d . .
C35 C -0.0022(2) 0.64541(15) 0.42868(11) 0.0177(4) Uani 1 1 d . .
H35A H -0.0869 0.5876 0.4163 0.021 Uiso 1 1 calc R U
H35B H 0.0348 0.6704 0.4811 0.021 Uiso 1 1 calc R U
C36 C -0.0441(2) 0.72455(17) 0.40200(12) 0.0232(5) Uani 1 1 d . .
H36A H -0.0900 0.6988 0.3501 0.028 Uiso 1 1 calc R U
H36B H 0.0397 0.7819 0.4116 0.028 Uiso 1 1 calc R U
C37 C -0.1445(2) 0.75649(17) 0.43940(12) 0.0252(5) Uani 1 1 d . .
H37A H -0.1885 0.7952 0.4136 0.030 Uiso 1 1 calc R U
H37B H -0.2193 0.6969 0.4364 0.030 Uiso 1 1 calc R U
C38 C -0.0776(3) 0.81700(18) 0.51638(13) 0.0306(5) Uani 1 1 d . .
H38A H -0.1483 0.8342 0.5362 0.046 Uiso 1 1 calc R U
H38B H -0.0052 0.8773 0.5200 0.046 Uiso 1 1 calc R U
H38C H -0.0358 0.7788 0.5429 0.046 Uiso 1 1 calc R U
C39 C 0.2421(2) 0.69502(15) 0.41993(11) 0.0176(4) Uani 1 1 d . .
H39A H 0.3053 0.6700 0.3970 0.021 Uiso 1 1 calc R U
H39B H 0.2230 0.7469 0.3998 0.021 Uiso 1 1 calc R U
C40 C 0.3180(2) 0.74191(15) 0.49862(11) 0.0201(4) Uani 1 1 d . .
H40A H 0.3340 0.6907 0.5205 0.024 Uiso 1 1 calc R U
H40B H 0.2604 0.7732 0.5220 0.024 Uiso 1 1 calc R U
C41 C 0.4570(2) 0.81899(16) 0.50938(11) 0.0223(5) Uani 1 1 d . .
H41A H 0.4403 0.8703 0.4879 0.027 Uiso 1 1 calc R U
H41B H 0.5134 0.7876 0.4851 0.027 Uiso 1 1 calc R U
C42 C 0.5376(2) 0.86686(17) 0.58818(12) 0.0275(5) Uani 1 1 d . .
H42A H 0.6261 0.9162 0.5935 0.041 Uiso 1 1 calc R U
H42B H 0.5560 0.8164 0.6093 0.041 Uiso 1 1 calc R U
H42C H 0.4824 0.8987 0.6122 0.041 Uiso 1 1 calc R U
C43 C 0.0578(2) 0.57276(15) 0.31969(10) 0.0176(4) Uani 1 1 d . .
H43A H 0.0409 0.6262 0.3009 0.021 Uiso 1 1 calc R U
H43B H 0.1342 0.5566 0.3039 0.021 Uiso 1 1 calc R U
C44 C -0.0726(2) 0.48276(16) 0.28735(11) 0.0210(5) Uani 1 1 d . .
H44A H -0.1508 0.4977 0.3020 0.025 Uiso 1 1 calc R U
H44B H -0.0569 0.4278 0.3046 0.025 Uiso 1 1 calc R U
C45 C -0.1093(2) 0.45270(17) 0.20646(11) 0.0229(5) Uani 1 1 d . .
H45A H -0.1333 0.5054 0.1891 0.027 Uiso 1 1 calc R U
H45B H -0.0276 0.4442 0.1922 0.027 Uiso 1 1 calc R U
C46 C -0.2320(3) 0.35671(19) 0.17289(12) 0.0334(6) Uani 1 1 d . .
H46A H -0.2541 0.3388 0.1212 0.050 Uiso 1 1 calc R U
H46B H -0.3132 0.3654 0.1865 0.050 Uiso 1 1 calc R U
H46C H -0.2076 0.3043 0.1894 0.050 Uiso 1 1 calc R U
C47 C 0.1272(2) 0.53147(15) 0.43343(10) 0.0165(4) Uani 1 1 d . .
H47A H 0.1551 0.5595 0.4856 0.020 Uiso 1 1 calc R U
H47B H 0.0369 0.4778 0.4188 0.020 Uiso 1 1 calc R U
C48 C 0.2346(2) 0.48732(15) 0.41467(11) 0.0186(4) Uani 1 1 d . .
H48A H 0.3243 0.5403 0.4257 0.022 Uiso 1 1 calc R U
H48B H 0.2033 0.4520 0.3633 0.022 Uiso 1 1 calc R U
C49 C 0.2535(2) 0.41620(16) 0.45711(11) 0.0200(4) Uani 1 1 d . .
H49A H 0.2850 0.4524 0.5083 0.024 Uiso 1 1 calc R U
H49B H 0.1626 0.3647 0.4466 0.024 Uiso 1 1 calc R U
C50 C 0.3583(2) 0.36731(17) 0.44045(13) 0.0271(5) Uani 1 1 d . .
H50A H 0.3670 0.3227 0.4691 0.041 Uiso 1 1 calc R U
H50B H 0.4490 0.4179 0.4515 0.041 Uiso 1 1 calc R U
H50C H 0.3265 0.3299 0.3900 0.041 Uiso 1 1 calc R U
C1M C -1.0056(3) -0.16488(19) -0.29322(15) 0.0378(6) Uani 1 1 d . .
H1M1 H -0.9933 -0.2278 -0.3126 0.057 Uiso 1 1 calc R U
H1M2 H -1.0899 -0.1614 -0.3240 0.057 Uiso 1 1 calc R U
H1M3 H -1.0146 -0.1595 -0.2456 0.057 Uiso 1 1 calc R U
O1M O -0.88887(17) -0.08670(12) -0.28956(9) 0.0307(4) Uani 1 1 d . .
H1M H -0.8232 -0.1080 -0.2935 0.046 Uiso 1 1 calc R U
C2M C -0.7708(3) 0.0058(2) -0.11045(16) 0.0469(7) Uani 1 1 d . .
H2M1 H -0.7004 -0.0245 -0.1181 0.070 Uiso 1 1 calc R U
H2M2 H -0.8574 -0.0455 -0.1159 0.070 Uiso 1 1 calc R U
H2M3 H -0.7374 0.0521 -0.0625 0.070 Uiso 1 1 calc R U
O2M O -0.7955(2) 0.05629(13) -0.16052(9) 0.0357(4) Uani 1 1 d . .
H2M H -0.8190 0.0173 -0.2016 0.054 Uiso 1 1 calc R U
C3M C 0.1389(3) 0.4753(2) 0.06190(15) 0.0478(7) Uani 1 1 d . .
H3M1 H 0.1274 0.4979 0.0197 0.072 Uiso 1 1 calc R U
H3M2 H 0.0546 0.4216 0.0560 0.072 Uiso 1 1 calc R U
H3M3 H 0.2188 0.4518 0.0681 0.072 Uiso 1 1 calc R U
O3M O 0.16168(19) 0.55414(13) 0.12218(9) 0.0349(4) Uani 1 1 d . .
H3M H 0.1928 0.5400 0.1590 0.052 Uiso 1 1 calc R U
C4M C -0.0687(3) 0.7054(2) 0.10557(16) 0.0441(7) Uani 1 1 d . .
H4M1 H -0.0898 0.7627 0.1292 0.066 Uiso 1 1 calc R U
H4M2 H -0.1550 0.6552 0.0729 0.066 Uiso 1 1 calc R U
H4M3 H -0.0043 0.7254 0.0790 0.066 Uiso 1 1 calc R U
O4M O -0.0068(2) 0.66648(16) 0.15695(11) 0.0492(5) Uani 1 1 d . .
H4M H 0.0290 0.6269 0.1383 0.074 Uiso 1 1 calc R U
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'
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
O1 Pd1 O4 89.89(6) . 2
O1 Pd1 N1 81.59(6) . .
O4 Pd1 N1 171.36(6) 2 .
O1 Pd1 N2 171.50(6) . 2
O4 Pd1 N2 81.65(6) 2 2
N1 Pd1 N2 106.90(7) . 2
O1 Pd1 Pd1 136.88(4) . 2
O4 Pd1 Pd1 133.21(4) 2 2
N1 Pd1 Pd1 55.36(5) . 2
N2 Pd1 Pd1 51.56(5) 2 2
C1 O1 Pd1 115.47(12) . .
C2 N1 C3 117.07(17) . .
C2 N1 Pd1 113.91(13) . .
C3 N1 Pd1 128.97(13) . .
O2 C1 O1 125.15(19) . .
O2 C1 C2 119.49(18) . .
O1 C1 C2 115.36(17) . .
O3 C2 N1 127.38(18) . .
O3 C2 C1 119.26(17) . .
N1 C2 C1 113.34(17) . .
C4 C3 C8 118.69(18) . .
C4 C3 N1 120.32(18) . .
C8 C3 N1 120.97(18) . .
C5 C4 C3 120.96(19) . .
C4 C5 C6 120.40(19) . .
C5 C6 C7 118.57(18) . .
C5 C6 C9 121.02(19) . .
C7 C6 C9 120.37(19) . .
C8 C7 C6 120.68(19) . .
C7 C8 C3 120.68(19) . .
C10 C9 C6 176.9(2) . .
C9 C10 C11 178.5(2) . .
C12 C11 C16 118.60(18) . .
C12 C11 C10 120.90(19) . .
C16 C11 C10 120.50(19) . .
C13 C12 C11 120.37(19) . .
C12 C13 C14 120.54(19) . .
C15 C14 C13 119.22(18) . .
C15 C14 N2 120.78(18) . .
C13 C14 N2 120.00(18) . .
C16 C15 C14 120.59(19) . .
C15 C16 C11 120.66(19) . .
O6 C17 N2 126.18(19) . .
O6 C17 C18 119.90(18) . .
N2 C17 C18 113.90(17) . .
O5 C18 O4 124.63(19) . .
O5 C18 C17 119.99(18) . .
O4 C18 C17 115.37(17) . .
C17 N2 C14 116.17(16) . .
C17 N2 Pd1 113.64(13) . 2
C14 N2 Pd1 130.18(13) . 2
C18 O4 Pd1 114.57(12) . 2
C31 N3 C23 106.25(16) . .
C31 N3 C27 111.35(16) . .
C23 N3 C27 111.44(16) . .
C31 N3 C19 111.08(16) . .
C23 N3 C19 111.31(16) . .
C27 N3 C19 105.51(15) . .
C20 C19 N3 115.93(17) . .
C19 C20 C21 110.17(18) . .
C22 C21 C20 114.8(2) . .
N3 C23 C24 115.91(18) . .
C25 C24 C23 110.9(2) . .
C26 C25 C24 113.3(2) . .
N3 C27 C28 115.76(17) . .
C27 C28 C29 109.24(18) . .
C30 C29 C28 113.7(2) . .
N3 C31 C32 114.94(17) . .
C31 C32 C33 109.75(18) . .
C32 C33 C34 111.11(19) . .
C47 N4 C39 110.69(15) . .
C47 N4 C43 111.67(15) . .
C39 N4 C43 105.43(15) . .
C47 N4 C35 105.75(15) . .
C39 N4 C35 111.74(15) . .
C43 N4 C35 111.69(15) . .
C36 C35 N4 116.04(17) . .
C35 C36 C37 109.76(18) . .
C38 C37 C36 114.66(19) . .
C40 C39 N4 116.08(17) . .
C39 C40 C41 109.77(17) . .
C40 C41 C42 111.29(18) . .
C44 C43 N4 115.23(16) . .
C43 C44 C45 109.71(17) . .
C46 C45 C44 110.71(18) . .
C48 C47 N4 115.74(16) . .
C47 C48 C49 109.27(17) . .
C50 C49 C48 112.58(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 O1 2.0042(14) .
Pd1 O4 2.0116(14) 2
Pd1 N1 2.0215(17) .
Pd1 N2 2.0239(17) 2
Pd1 Pd1 14.9200(8) 2
O1 C1 1.285(3) .
O2 C1 1.224(2) .
O3 C2 1.243(3) .
N1 C2 1.342(3) .
N1 C3 1.422(3) .
C1 C2 1.547(3) .
C3 C4 1.395(3) .
C3 C8 1.397(3) .
C4 C5 1.385(3) .
C5 C6 1.401(3) .
C6 C7 1.402(3) .
C6 C9 1.437(3) .
C7 C8 1.383(3) .
C9 C10 1.200(3) .
C10 C11 1.437(3) .
C11 C12 1.403(3) .
C11 C16 1.404(3) .
C12 C13 1.388(3) .
C13 C14 1.395(3) .
C14 C15 1.393(3) .
C14 N2 1.424(3) .
C15 C16 1.382(3) .
C17 O6 1.245(3) .
C17 N2 1.338(3) .
C17 C18 1.538(3) .
C18 O5 1.228(3) .
C18 O4 1.294(3) .
N2 Pd1 2.0239(16) 2
O4 Pd1 2.0116(14) 2
N3 C31 1.516(3) .
N3 C23 1.516(3) .
N3 C27 1.519(3) .
N3 C19 1.529(3) .
C19 C20 1.524(3) .
C20 C21 1.535(3) .
C21 C22 1.513(4) .
C23 C24 1.523(3) .
C24 C25 1.523(3) .
C25 C26 1.522(3) .
C27 C28 1.525(3) .
C28 C29 1.535(3) .
C29 C30 1.516(3) .
C31 C32 1.522(3) .
C32 C33 1.525(3) .
C33 C34 1.531(3) .
N4 C47 1.521(3) .
N4 C39 1.521(2) .
N4 C43 1.523(2) .
N4 C35 1.525(3) .
C35 C36 1.517(3) .
C36 C37 1.536(3) .
C37 C38 1.511(3) .
C39 C40 1.518(3) .
C40 C41 1.525(3) .
C41 C42 1.530(3) .
C43 C44 1.518(3) .
C44 C45 1.530(3) .
C45 C46 1.527(3) .
C47 C48 1.517(3) .
C48 C49 1.525(3) .
C49 C50 1.522(3) .
C1M O1M 1.415(3) .
C2M O2M 1.407(3) .
C3M O3M 1.413(3) .
C4M O4M 1.415(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1M H1M O6 0.84 1.84 2.668(2) 168.6
O2M H2M O1M 0.84 1.92 2.750(2) 170.9
O3M H3M O3 0.84 1.86 2.684(2) 168.5
O4M H4M O3M 0.84 2.01 2.819(3) 162.2
