#------------------------------------------------------------------------------
#$Date: 2023-04-20 09:45:28 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/44/1504496.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_1504496
loop_
_publ_author_name
'Blanco, Víctor'
'Chas, Marcos'
'Abella, Dolores'
'Pía, Elena'
'Platas-Iglesias, Carlos'
'Peinador, Carlos'
'Quintela, José M'
_publ_section_title
;
 Self-assembly of 1:2 inclusion complexes between a metallocycle host and
 dihydroxyaromatic guests: a redox controlled complexation process.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              409
_journal_page_last               412
_journal_paper_doi               10.1021/ol702701t
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C82 H104 N21 Na O47 Pd2'
_chemical_formula_weight         2371.66
_chemical_name_systematic
;
 ?
;
_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                94.1310(10)
_cell_angle_beta                 90.8880(10)
_cell_angle_gamma                103.3690(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1583(5)
_cell_length_b                   16.1744(9)
_cell_length_c                   34.3536(18)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.643
_cell_measurement_theta_min      4.688
_cell_volume                     4935.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0917
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            67698
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         0.59
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.8779
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         24368
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          9.243
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0690P)²+1.4404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                13890
_reflns_number_total             24368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol702701t-file003.cif
_cod_data_source_block           0609546s
_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 1715 2011-07-08 13:25:40Z adriana 

2023-04-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1185.83
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C41 H52 N10.50 Na0.50 O23.50 Pd'
_cod_database_code               1504496
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
Pd1 Pd 0.45667(4) 0.84138(2) 0.667342(10) 0.01430(10) Uani 1 1 d .
N1 N 0.4029(4) 0.8371(2) 0.72391(10) 0.0174(9) Uani 1 1 d .
H77 H 0.3180 0.7945 0.7285 0.021 Uiso 1 1 d R
H83 H 0.4646 0.8201 0.7377 0.021 Uiso 1 1 d R
N2 N 0.4760(5) 0.9682(3) 0.67718(12) 0.0231(10) Uani 1 1 d .
H84 H 0.5620 1.0047 0.6703 0.028 Uiso 1 1 d R
N3 N 0.5188(4) 0.8518(2) 0.61126(11) 0.0172(9) Uani 1 1 d .
N4 N 0.7380(4) 0.8392(2) 0.41643(10) 0.0143(8) Uani 1 1 d .
N5 N 0.7394(4) 0.7332(2) 0.36431(10) 0.0160(9) Uani 1 1 d .
N6 N 0.4271(4) 0.7128(2) 0.66024(11) 0.0161(9) Uani 1 1 d .
C1 C 0.3794(6) 0.9214(3) 0.73908(14) 0.0249(12) Uani 1 1 d .
H1A H 0.3962 0.9289 0.7678 0.030 Uiso 1 1 calc R
H1B H 0.2752 0.9249 0.7330 0.030 Uiso 1 1 calc R
C2 C 0.4876(6) 0.9894(3) 0.72027(14) 0.0260(12) Uani 1 1 d .
H2A H 0.4637 1.0454 0.7266 0.031 Uiso 1 1 calc R
H2B H 0.5912 0.9926 0.7301 0.031 Uiso 1 1 calc R
C3 C 0.6558(5) 0.8398(3) 0.60222(14) 0.0201(11) Uani 1 1 d .
H3 H 0.7204 0.8302 0.6225 0.024 Uiso 1 1 calc R
C4 C 0.7045(5) 0.8411(3) 0.56453(13) 0.0183(11) Uani 1 1 d .
H4 H 0.8017 0.8329 0.5590 0.022 Uiso 1 1 calc R
C5 C 0.6112(5) 0.8544(3) 0.53465(13) 0.0153(10) Uani 1 1 d .
C6 C 0.4719(5) 0.8691(3) 0.54419(13) 0.0173(10) Uani 1 1 d .
H6 H 0.4069 0.8806 0.5245 0.021 Uiso 1 1 calc R
C7 C 0.4287(5) 0.8669(3) 0.58272(13) 0.0197(11) Uani 1 1 d .
H7 H 0.3330 0.8763 0.5891 0.024 Uiso 1 1 calc R
C8 C 0.6574(5) 0.8512(3) 0.49351(13) 0.0159(10) Uani 1 1 d .
C9 C 0.7835(5) 0.8218(3) 0.48272(13) 0.0165(10) Uani 1 1 d .
H9 H 0.8431 0.8050 0.5022 0.020 Uiso 1 1 calc R
C10 C 0.8230(5) 0.8168(3) 0.44457(12) 0.0140(10) Uani 1 1 d .
H10 H 0.9103 0.7974 0.4378 0.017 Uiso 1 1 calc R
C11 C 0.6156(5) 0.8693(3) 0.42585(14) 0.0178(10) Uani 1 1 d .
H11 H 0.5573 0.8854 0.4059 0.021 Uiso 1 1 calc R
C12 C 0.5755(5) 0.8766(3) 0.46362(13) 0.0176(10) Uani 1 1 d .
H12 H 0.4911 0.8992 0.4699 0.021 Uiso 1 1 calc R
C13 C 0.7740(6) 0.8261(3) 0.37546(13) 0.0190(11) Uani 1 1 d .
H13A H 0.8817 0.8513 0.3718 0.023 Uiso 1 1 calc R
H13B H 0.7140 0.8542 0.3588 0.023 Uiso 1 1 calc R
C14 C 0.8494(5) 0.6910(3) 0.36552(13) 0.0177(10) Uani 1 1 d .
H14 H 0.9504 0.7216 0.3708 0.021 Uiso 1 1 calc R
C15 C 0.8164(5) 0.6043(3) 0.35917(13) 0.0191(11) Uani 1 1 d .
H15 H 0.8946 0.5748 0.3604 0.023 Uiso 1 1 calc R
C16 C 0.6697(5) 0.5589(3) 0.35089(12) 0.0152(10) Uani 1 1 d .
C17 C 0.5597(5) 0.6053(3) 0.34751(13) 0.0176(10) Uani 1 1 d .
H17 H 0.4593 0.5765 0.3402 0.021 Uiso 1 1 calc R
C18 C 0.5960(5) 0.6921(3) 0.35465(13) 0.0165(10) Uani 1 1 d .
H18 H 0.5206 0.7234 0.3528 0.020 Uiso 1 1 calc R
C19 C 0.5127(5) 0.6709(3) 0.67941(13) 0.0168(10) Uani 1 1 d .
H19 H 0.5942 0.7030 0.6956 0.020 Uiso 1 1 calc R
C20 C 0.4872(5) 0.5833(3) 0.67656(13) 0.0173(10) Uani 1 1 d .
H20 H 0.5507 0.5558 0.6904 0.021 Uiso 1 1 calc R
C21 C 0.3668(5) 0.5354(3) 0.65309(13) 0.0156(10) Uani 1 1 d .
C22 C 0.2821(5) 0.5796(3) 0.63270(14) 0.0207(11) Uani 1 1 d .
H22 H 0.2014 0.5492 0.6158 0.025 Uiso 1 1 calc R
C23 C 0.3143(5) 0.6674(3) 0.63685(14) 0.0203(11) Uani 1 1 d .
H23 H 0.2546 0.6966 0.6227 0.024 Uiso 1 1 calc R
Pd2 Pd 1.04741(4) 0.14675(2) 0.826917(10) 0.01430(10) Uani 1 1 d .
N7 N 1.1094(5) 0.1463(3) 0.77068(11) 0.0246(10) Uani 1 1 d .
H86 H 1.0615 0.1835 0.7591 0.029 Uiso 1 1 d R
H87 H 1.1966 0.1833 0.7696 0.029 Uiso 1 1 d R
N8 N 1.0151(4) 0.0192(2) 0.81726(11) 0.0201(9) Uani 1 1 d .
H88 H 0.9275 0.0007 0.8241 0.024 Uiso 1 1 d R
H90 H 1.0440 -0.0110 0.8359 0.024 Uiso 1 1 d R
N9 N 0.9812(4) 0.1382(2) 0.88276(10) 0.0150(8) Uani 1 1 d .
N10 N 0.7737(4) 0.1701(2) 1.07797(11) 0.0162(9) Uani 1 1 d .
N11 N 0.7716(4) 0.2811(2) 1.12789(10) 0.0161(9) Uani 1 1 d .
N12 N 1.0833(4) 0.2752(2) 0.83440(10) 0.0152(8) Uani 1 1 d .
C25 C 1.0536(7) -0.0024(3) 0.77737(15) 0.0336(14) Uani 1 1 d .
H25A H 1.1555 -0.0135 0.7777 0.040 Uiso 1 1 calc R
H25B H 0.9824 -0.0556 0.7671 0.040 Uiso 1 1 calc R
C26 C 0.8440(5) 0.1482(3) 0.89164(13) 0.0175(10) Uani 1 1 d .
H26 H 0.7773 0.1544 0.8712 0.021 Uiso 1 1 calc R
C27 C 0.7965(5) 0.1499(3) 0.92937(13) 0.0180(11) Uani 1 1 d .
H27 H 0.6991 0.1580 0.9348 0.022 Uiso 1 1 calc R
C28 C 0.8921(5) 0.1397(3) 0.95970(13) 0.0146(10) Uani 1 1 d .
C29 C 1.0321(5) 0.1265(3) 0.95016(13) 0.0169(10) Uani 1 1 d .
H29 H 1.0992 0.1174 0.9699 0.020 Uiso 1 1 calc R
C30 C 1.0727(5) 0.1268(3) 0.91166(13) 0.0174(10) Uani 1 1 d .
H30 H 1.1693 0.1186 0.9054 0.021 Uiso 1 1 calc R
C31 C 0.8478(5) 0.1479(3) 1.00091(13) 0.0140(10) Uani 1 1 d .
C32 C 0.7230(5) 0.1790(3) 1.01098(13) 0.0145(10) Uani 1 1 d .
H32 H 0.6620 0.1932 0.9911 0.017 Uiso 1 1 calc R
C33 C 0.6874(5) 0.1892(3) 1.04924(13) 0.0175(10) Uani 1 1 d .
H33 H 0.6011 0.2100 1.0557 0.021 Uiso 1 1 calc R
C34 C 0.8940(5) 0.1381(3) 1.06918(14) 0.0187(11) Uani 1 1 d .
H34 H 0.9527 0.1240 1.0896 0.022 Uiso 1 1 calc R
C35 C 0.9324(5) 0.1257(3) 1.03133(13) 0.0166(10) Uani 1 1 d .
H35 H 1.0162 0.1021 1.0255 0.020 Uiso 1 1 calc R
C36 C 0.7405(6) 0.1881(3) 1.11934(13) 0.0173(10) Uani 1 1 d .
H36A H 0.6339 0.1622 1.1240 0.021 Uiso 1 1 calc R
H36B H 0.8040 0.1634 1.1366 0.021 Uiso 1 1 calc R
C37 C 0.6586(5) 0.3209(3) 1.12860(13) 0.0171(10) Uani 1 1 d .
H37 H 0.5587 0.2887 1.1234 0.021 Uiso 1 1 calc R
C38 C 0.6847(5) 0.4072(3) 1.13664(13) 0.0176(10) Uani 1 1 d .
H38 H 0.6037 0.4347 1.1368 0.021 Uiso 1 1 calc R
C39 C 0.8308(5) 0.4542(3) 1.14457(12) 0.0147(10) Uani 1 1 d .
C40 C 0.9475(5) 0.4120(3) 1.14430(13) 0.0172(10) Uani 1 1 d .
H40 H 1.0480 0.4430 1.1498 0.021 Uiso 1 1 calc R
C41 C 0.9159(5) 0.3250(3) 1.13602(12) 0.0165(10) Uani 1 1 d .
H41 H 0.9946 0.2957 1.1360 0.020 Uiso 1 1 calc R
C42 C 0.9925(5) 0.3192(3) 0.81842(13) 0.0188(11) Uani 1 1 d .
H42 H 0.9088 0.2888 0.8025 0.023 Uiso 1 1 calc R
C43 C 1.0161(5) 0.4067(3) 0.82414(13) 0.0165(10) Uani 1 1 d .
H43 H 0.9501 0.4357 0.8123 0.020 Uiso 1 1 calc R
C44 C 1.1384(5) 0.4517(3) 0.84754(13) 0.0171(10) Uani 1 1 d .
C45 C 1.2303(5) 0.4065(3) 0.86433(14) 0.0220(11) Uani 1 1 d .
H45 H 1.3138 0.4353 0.8807 0.026 Uiso 1 1 calc R
C46 C 1.1998(5) 0.3191(3) 0.85713(14) 0.0222(11) Uani 1 1 d .
H46 H 1.2641 0.2888 0.8688 0.027 Uiso 1 1 calc R
N13 N 0.6263(5) 0.9841(3) 0.14543(12) 0.0259(10) Uani 1 1 d .
O1 O 0.5178(4) 1.0134(3) 0.13536(11) 0.0403(10) Uani 1 1 d .
O2 O 0.6131(4) 0.9336(2) 0.17152(11) 0.0387(10) Uani 1 1 d .
O3 O 0.7492(4) 1.0086(2) 0.12943(10) 0.0282(9) Uani 1 1 d .
N14 N 0.3314(5) 0.3080(3) 0.03828(13) 0.0263(10) Uani 1 1 d .
O4 O 0.2410(4) 0.3269(3) 0.06267(10) 0.0363(10) Uani 1 1 d .
O5 O 0.2842(4) 0.2818(2) 0.00419(10) 0.0301(9) Uani 1 1 d .
O6 O 0.4649(4) 0.3151(3) 0.04809(11) 0.0384(10) Uani 1 1 d .
N15 N 0.7531(6) 0.8662(3) 0.88202(12) 0.0305(11) Uani 1 1 d U
O7 O 0.6270(5) 0.8314(3) 0.88791(19) 0.082(2) Uani 1 1 d U
O8 O 0.8281(6) 0.8432(3) 0.85531(13) 0.0734(16) Uani 1 1 d U
O9 O 0.8231(4) 0.9275(2) 0.90473(12) 0.0398(10) Uani 1 1 d U
C77 C 0.8819(5) 0.0361(3) 0.51185(14) 0.0194(11) Uani 1 1 d .
C79 C 0.9207(5) 0.0332(3) 0.47290(14) 0.0198(11) Uani 1 1 d .
H79 H 0.8671 0.0564 0.4542 0.024 Uiso 1 1 calc R
O11 O 0.7634(4) 0.0712(2) 0.52222(10) 0.0271(8) Uani 1 1 d .
H11A H 0.7629 0.0791 0.5466 0.041 Uiso 1 1 calc R
C78 C 0.9624(5) 0.0033(3) 0.53884(13) 0.0180(10) Uani 1 1 d .
H78 H 0.9375 0.0059 0.5656 0.022 Uiso 1 1 calc R
N17 N 0.8227(5) 0.3002(3) 0.54167(14) 0.0315(11) Uani 1 1 d .
O13 O 0.9562(4) 0.3061(2) 0.55121(12) 0.0404(10) Uani 1 1 d .
O14 O 0.7283(5) 0.3066(3) 0.56736(12) 0.0469(11) Uani 1 1 d .
O15 O 0.7795(4) 0.2878(2) 0.50644(11) 0.0378(10) Uani 1 1 d .
N18 N 0.7978(5) 0.5913(3) 0.74887(13) 0.0301(11) Uani 1 1 d .
O16 O 0.7584(4) 0.6548(2) 0.73717(11) 0.0379(10) Uani 1 1 d .
O17 O 0.8262(5) 0.5876(3) 0.78441(10) 0.0428(11) Uani 1 1 d .
O18 O 0.8023(4) 0.5295(2) 0.72488(10) 0.0332(9) Uani 1 1 d .
N19 N -0.2374(6) 0.1019(3) 0.62235(14) 0.0418(13) Uani 1 1 d U
O19 O -0.1259(4) 0.1497(2) 0.61147(12) 0.0375(10) Uani 1 1 d U
O20 O -0.2485(7) 0.0923(3) 0.65892(14) 0.093(2) Uani 1 1 d U
O21 O -0.3319(4) 0.0561(2) 0.59922(11) 0.0349(9) Uani 1 1 d U
N20 N 0.4439(5) 0.2147(3) 0.72862(12) 0.0261(10) Uani 1 1 d .
O22 O 0.5505(4) 0.2698(3) 0.71630(10) 0.0384(10) Uani 1 1 d .
O23 O 0.4334(4) 0.2090(2) 0.76503(10) 0.0348(10) Uani 1 1 d .
O24 O 0.3527(4) 0.1661(2) 0.70567(10) 0.0335(9) Uani 1 1 d .
N21 N 0.1065(5) 0.9599(3) 0.64381(12) 0.0251(10) Uani 1 1 d .
O25 O 0.2203(4) 0.9930(2) 0.62591(10) 0.0302(9) Uani 1 1 d .
O26 O -0.0187(5) 0.9640(4) 0.63295(13) 0.0697(16) Uani 1 1 d .
O27 O 0.1211(4) 0.9214(3) 0.67307(11) 0.0404(10) Uani 1 1 d .
N22 N 1.1105(5) 0.7670(3) 0.77797(13) 0.0271(10) Uani 1 1 d .
O28 O 1.0119(4) 0.7878(2) 0.79800(11) 0.0328(9) Uani 1 1 d .
O29 O 1.2348(4) 0.7647(2) 0.79399(10) 0.0314(9) Uani 1 1 d .
O30 O 1.0904(4) 0.7494(2) 0.74149(10) 0.0295(9) Uani 1 1 d .
C80 C 0.3819(5) 0.0367(3) 0.01035(14) 0.0191(11) Uani 1 1 d .
C82 C 0.4159(5) 0.0272(3) -0.02864(13) 0.0168(10) Uani 1 1 d .
H82 H 0.3590 0.0459 -0.0481 0.020 Uiso 1 1 calc R
C81 C 0.4662(5) 0.0098(3) 0.03906(14) 0.0191(11) Uani 1 1 d .
H81 H 0.4430 0.0169 0.0658 0.023 Uiso 1 1 calc R
O43 O 0.2636(4) 0.0732(2) 0.01940(10) 0.0265(8) Uani 1 1 d .
H43A H 0.2605 0.0817 0.0438 0.040 Uiso 1 1 calc R
O31 O 1.0377(4) 0.7670(2) 0.54842(11) 0.0355(10) Uani 1 1 d .
H31 H 1.0906 0.7511 0.5309 0.053 Uiso 1 1 calc R
O32 O 0.8555(5) 0.5141(2) 0.64921(10) 0.0352(10) Uani 1 1 d .
H32A H 0.8397 0.5350 0.6714 0.053 Uiso 1 1 calc R
C47 C 0.9930(6) 0.7029(3) 0.57290(16) 0.0257(12) Uani 1 1 d .
C48 C 0.9821(5) 0.6184(3) 0.56114(14) 0.0232(11) Uani 1 1 d .
H48 H 1.0056 0.6027 0.5352 0.028 Uiso 1 1 calc R
C49 C 0.9371(5) 0.5559(3) 0.58698(14) 0.0234(11) Uani 1 1 d .
H49 H 0.9306 0.4978 0.5788 0.028 Uiso 1 1 calc R
C50 C 0.9016(6) 0.5783(3) 0.62497(14) 0.0243(12) Uani 1 1 d .
C51 C 0.9110(6) 0.6634(3) 0.63645(16) 0.0285(13) Uani 1 1 d .
H51 H 0.8843 0.6791 0.6621 0.034 Uiso 1 1 calc R
C52 C 0.9590(6) 0.7256(3) 0.61089(16) 0.0273(12) Uani 1 1 d .
H52 H 0.9688 0.7839 0.6193 0.033 Uiso 1 1 calc R
O33 O 0.6666(4) 0.4599(2) 0.84373(10) 0.0289(9) Uani 1 1 d .
H33A H 0.6959 0.4367 0.8236 0.043 Uiso 1 1 calc R
O34 O 0.4560(4) 0.2196(2) 0.94893(10) 0.0280(9) Uani 1 1 d .
H34A H 0.4185 0.2409 0.9682 0.042 Uiso 1 1 calc R
C53 C 0.6140(5) 0.3993(3) 0.86932(14) 0.0232(11) Uani 1 1 d .
C54 C 0.5932(6) 0.3129(3) 0.85901(15) 0.0253(12) Uani 1 1 d .
H54 H 0.6164 0.2938 0.8335 0.030 Uiso 1 1 calc R
C55 C 0.5387(5) 0.2543(3) 0.88589(14) 0.0241(12) Uani 1 1 d .
H55 H 0.5228 0.1950 0.8786 0.029 Uiso 1 1 calc R
C56 C 0.5069(5) 0.2816(3) 0.92354(14) 0.0203(11) Uani 1 1 d .
C57 C 0.5290(5) 0.3680(3) 0.93384(14) 0.0220(11) Uani 1 1 d .
H57 H 0.5089 0.3871 0.9596 0.026 Uiso 1 1 calc R
C58 C 0.5802(5) 0.4267(3) 0.90689(14) 0.0220(11) Uani 1 1 d .
H58 H 0.5923 0.4859 0.9139 0.026 Uiso 1 1 calc R
O35 O 0.4354(4) 0.6690(2) 0.54181(12) 0.0355(10) Uani 1 1 d .
H35A H 0.3734 0.6722 0.5240 0.053 Uiso 1 1 calc R
O36 O 0.4441(4) 0.3328(2) 0.55822(11) 0.0261(8) Uani 1 1 d .
H36 H 0.5333 0.3276 0.5589 0.039 Uiso 1 1 calc R
C59 C 0.4355(6) 0.5850(3) 0.54539(14) 0.0229(11) Uani 1 1 d .
C60 C 0.5546(6) 0.5667(3) 0.56469(14) 0.0235(12) Uani 1 1 d .
H60 H 0.6348 0.6117 0.5750 0.028 Uiso 1 1 calc R
C61 C 0.5590(6) 0.4825(3) 0.56929(14) 0.0217(11) Uani 1 1 d .
H61 H 0.6418 0.4701 0.5827 0.026 Uiso 1 1 calc R
C62 C 0.4425(5) 0.4168(3) 0.55425(14) 0.0204(11) Uani 1 1 d .
C63 C 0.3210(6) 0.4342(3) 0.53509(14) 0.0248(12) Uani 1 1 d .
H63 H 0.2406 0.3892 0.5249 0.030 Uiso 1 1 calc R
C64 C 0.3174(6) 0.5183(3) 0.53089(15) 0.0267(12) Uani 1 1 d .
H64 H 0.2334 0.5307 0.5180 0.032 Uiso 1 1 calc R
O37 O 0.0482(4) 0.6584(2) 0.95437(11) 0.0262(8) Uani 1 1 d .
H37A H -0.0421 0.6604 0.9513 0.039 Uiso 1 1 calc R
O38 O 0.0948(5) 0.3239(2) 0.94852(11) 0.0346(10) Uani 1 1 d .
H38A H 0.1486 0.3158 0.9673 0.052 Uiso 1 1 calc R
C65 C 0.0581(6) 0.5753(3) 0.95313(14) 0.0211(11) Uani 1 1 d .
C66 C -0.0561(6) 0.5088(3) 0.93697(15) 0.0244(12) Uani 1 1 d .
H66 H -0.1446 0.5210 0.9264 0.029 Uiso 1 1 calc R
C67 C -0.0428(5) 0.4255(3) 0.93601(14) 0.0224(11) Uani 1 1 d .
H67 H -0.1221 0.3806 0.9251 0.027 Uiso 1 1 calc R
C68 C 0.0857(6) 0.4076(3) 0.95091(14) 0.0234(12) Uani 1 1 d .
C69 C 0.2017(6) 0.4740(3) 0.96617(15) 0.0301(13) Uani 1 1 d .
H69 H 0.2918 0.4622 0.9759 0.036 Uiso 1 1 calc R
C70 C 0.1862(6) 0.5570(3) 0.96721(15) 0.0277(12) Uani 1 1 d .
H70 H 0.2658 0.6020 0.9779 0.033 Uiso 1 1 calc R
O39 O 0.4220(5) 0.6556(3) 0.77787(13) 0.0414(12) Uani 1 1 d .
O40 O 0.1557(5) 0.3196(3) 0.73062(11) 0.0402(10) Uani 1 1 d .
H40A H 0.0655 0.3123 0.7231 0.060 Uiso 1 1 calc R
C71 C 0.3465(7) 0.5731(4) 0.76612(15) 0.0295(13) Uani 1 1 d .
C72 C 0.2053(7) 0.5516(4) 0.74880(15) 0.0347(15) Uani 1 1 d .
H72 H 0.1527 0.5949 0.7453 0.042 Uiso 1 1 calc R
C73 C 0.1381(7) 0.4675(4) 0.73633(15) 0.0320(14) Uani 1 1 d .
H73 H 0.0414 0.4537 0.7238 0.038 Uiso 1 1 calc R
C74 C 0.2128(6) 0.4044(4) 0.74232(15) 0.0313(13) Uani 1 1 d .
C75 C 0.3542(6) 0.4253(4) 0.76000(15) 0.0330(14) Uani 1 1 d .
H75 H 0.4061 0.3818 0.7639 0.040 Uiso 1 1 calc R
C76 C 0.4205(6) 0.5087(4) 0.77207(15) 0.0298(13) Uani 1 1 d .
H76 H 0.5173 0.5224 0.7845 0.036 Uiso 1 1 calc R
O44 O 0.6773(4) 0.8385(2) 0.76693(10) 0.0301(9) Uani 1 1 d D
H44A H 0.7254 0.8414 0.7459 2.0(10) Uiso 1 1 d RD
H44B H 0.6536 0.8732 0.7831 2.0(11) Uiso 1 1 d RD
O45 O 0.7187(4) 0.3909(3) 0.77233(11) 0.0308(9) Uani 1 1 d .
H45A H 0.7347 0.4219 0.7555 0.019(15) Uiso 1 1 d R
H45B H 0.6940 0.3499 0.7598 0.07(3) Uiso 1 1 d R
O46 O 0.6882(4) 0.6415(2) 0.85684(11) 0.0342(9) Uani 1 1 d D
H46A H 0.6886 0.5912 0.8542 0.006(12) Uiso 1 1 d RD
H46B H 0.7106 0.6402 0.8833 0.12(3) Uiso 1 1 d RD
O47 O 0.8631(5) 0.8247(2) 0.70633(11) 0.0352(10) Uani 1 1 d D
H47A H 0.9346 0.8622 0.6900 0.07(2) Uiso 1 1 d RD
H47B H 0.7761 0.8130 0.7173 0.16(5) Uiso 1 1 d RD
O48 O -0.2066(5) 0.3359(3) 0.64740(14) 0.0528(12) Uani 1 1 d D
H48A H -0.2237 0.3104 0.6190 0.09(3) Uiso 1 1 d RD
H48B H -0.1631 0.4014 0.6502 0.12(3) Uiso 1 1 d RD
O49 O 0.3068(4) 0.0026(3) 0.19281(13) 0.0449(11) Uani 1 1 d D
H49A H 0.3490 0.0023 0.1726 0.09(3) Uiso 1 1 d RD
H49B H 0.2178 0.0077 0.1967 2.0(9) Uiso 1 1 d R
O50 O 0.7135(5) 0.1608(3) 0.77855(15) 0.0578(14) Uani 1 1 d D
H50A H 0.6781 0.1332 0.8031 0.000(11) Uiso 1 1 d R
H50B H 0.6061 0.1680 0.7837 0.32(9) Uiso 1 1 d RD
C24 C 1.0502(10) 0.0618(4) 0.75215(18) 0.079(3) Uani 1 1 d .
H24A H 0.9452 0.0569 0.7430 0.094 Uiso 1 1 calc R
H24B H 1.1095 0.0533 0.7290 0.094 Uiso 1 1 calc R
Na1 Na 0.7285(3) 0.72922(14) 0.80383(6) 0.0368(6) Uani 1 1 d .
O51 O -0.1363(6) 0.2377(4) 0.70797(16) 0.0810(17) Uani 1 1 d D
H51A H -0.1166 0.3093 0.7088 0.000(10) Uiso 1 1 d RD
H51B H -0.1922 0.2012 0.7212 0.38(12) Uiso 1 1 d R
H91 H 0.368(5) 0.680(3) 0.7778(13) 0.000(13) Uiso 1 1 d .
H85 H 0.390(7) 0.979(4) 0.6663(17) 0.06(2) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
N1 Pd1 N2 84.69(16) . .
N1 Pd1 N3 176.87(16) . .
N2 Pd1 N3 92.79(16) . .
N1 Pd1 N6 92.00(15) . .
N2 Pd1 N6 176.22(16) . .
N3 Pd1 N6 90.58(15) . .
C1 N1 Pd1 109.5(3) . .
C2 N2 Pd1 107.9(3) . .
C7 N3 C3 119.0(4) . .
C7 N3 Pd1 123.2(3) . .
C3 N3 Pd1 117.7(3) . .
C10 N4 C11 120.5(4) . .
C10 N4 C13 119.4(4) . .
C11 N4 C13 120.0(4) . .
C14 N5 C18 121.3(4) . .
C14 N5 C13 119.5(4) . .
C18 N5 C13 119.1(4) . .
C23 N6 C19 118.4(4) . .
C23 N6 Pd1 119.0(3) . .
C19 N6 Pd1 122.5(3) . .
N1 C1 C2 108.5(4) . .
N2 C2 C1 108.4(4) . .
N3 C3 C4 121.8(4) . .
C3 C4 C5 119.8(4) . .
C4 C5 C6 118.3(4) . .
C4 C5 C8 120.8(4) . .
C6 C5 C8 120.9(4) . .
C7 C6 C5 119.4(4) . .
N3 C7 C6 121.7(4) . .
C9 C8 C12 116.9(4) . .
C9 C8 C5 121.4(4) . .
C12 C8 C5 121.7(4) . .
C10 C9 C8 121.1(4) . .
N4 C10 C9 120.2(4) . .
N4 C11 C12 120.6(4) . .
C11 C12 C8 120.8(4) . .
N4 C13 N5 108.5(4) . .
N5 C14 C15 120.1(4) . .
C14 C15 C16 120.6(4) . .
C15 C16 C17 117.6(4) . .
C15 C16 C21 120.3(4) . 2_666
C17 C16 C21 122.1(4) . 2_666
C18 C17 C16 120.2(5) . .
N5 C18 C17 119.9(4) . .
N6 C19 C20 122.7(4) . .
C19 C20 C21 119.1(4) . .
C22 C21 C20 117.4(4) . .
C22 C21 C16 120.1(4) . 2_666
C20 C21 C16 122.4(4) . 2_666
C23 C22 C21 120.3(5) . .
N6 C23 C22 122.0(4) . .
N8 Pd2 N7 83.44(15) . .
N8 Pd2 N12 177.66(15) . .
N7 Pd2 N12 94.24(15) . .
N8 Pd2 N9 92.55(15) . .
N7 Pd2 N9 175.97(15) . .
N12 Pd2 N9 89.77(14) . .
C24 N7 Pd2 108.2(3) . .
C25 N8 Pd2 109.8(3) . .
C30 N9 C26 118.5(4) . .
C30 N9 Pd2 122.1(3) . .
C26 N9 Pd2 119.3(3) . .
C34 N10 C33 120.4(4) . .
C34 N10 C36 119.7(4) . .
C33 N10 C36 119.8(4) . .
C37 N11 C41 121.0(4) . .
C37 N11 C36 120.1(4) . .
C41 N11 C36 118.9(4) . .
C46 N12 C42 117.7(4) . .
C46 N12 Pd2 119.2(3) . .
C42 N12 Pd2 123.0(3) . .
C24 C25 N8 113.3(4) . .
N9 C26 C27 122.2(4) . .
C26 C27 C28 119.6(4) . .
C29 C28 C27 117.9(4) . .
C29 C28 C31 121.5(4) . .
C27 C28 C31 120.5(4) . .
C30 C29 C28 119.2(4) . .
N9 C30 C29 122.6(4) . .
C32 C31 C35 117.5(4) . .
C32 C31 C28 121.4(4) . .
C35 C31 C28 121.1(4) . .
C33 C32 C31 120.6(4) . .
N10 C33 C32 120.6(4) . .
N10 C34 C35 120.9(4) . .
C34 C35 C31 119.9(4) . .
N11 C36 N10 108.5(4) . .
N11 C37 C38 121.1(5) . .
C37 C38 C39 119.5(4) . .
C38 C39 C40 119.0(4) . .
C38 C39 C44 120.2(4) . 2_767
C40 C39 C44 120.9(4) . 2_767
C41 C40 C39 119.5(4) . .
N11 C41 C40 119.9(4) . .
N12 C42 C43 122.8(4) . .
C42 C43 C44 118.9(4) . .
C45 C44 C43 118.3(4) . .
C45 C44 C39 119.9(4) . 2_767
C43 C44 C39 121.8(4) . 2_767
C46 C45 C44 119.4(5) . .
N12 C46 C45 122.8(5) . .
O2 N13 O1 120.5(5) . .
O2 N13 O3 121.0(4) . .
O1 N13 O3 118.4(4) . .
O6 N14 O5 120.9(4) . .
O6 N14 O4 120.2(4) . .
O5 N14 O4 118.9(4) . .
O7 N15 O8 124.2(5) . .
O7 N15 O9 120.7(5) . .
O8 N15 O9 115.0(5) . .
N15 O8 Na1 124.6(4) . .
O11 C77 C78 122.1(4) . .
O11 C77 C79 118.6(4) . .
C78 C77 C79 119.3(4) . .
C78 C79 C77 120.3(4) 2_756 .
C77 C78 C79 120.4(4) . 2_756
O13 N17 O15 120.8(5) . .
O13 N17 O14 120.3(5) . .
O15 N17 O14 118.9(5) . .
O17 N18 O16 120.4(5) . .
O17 N18 O18 120.0(4) . .
O16 N18 O18 119.5(4) . .
O17 N18 Na1 63.5(3) . .
O16 N18 Na1 57.4(3) . .
O18 N18 Na1 170.0(3) . .
N18 O16 Na1 98.2(3) . .
N18 O17 Na1 91.8(3) . .
O19 N19 O21 122.2(5) . .
O19 N19 O20 118.2(5) . .
O21 N19 O20 119.1(5) . .
O24 N20 O22 120.9(4) . .
O24 N20 O23 120.3(4) . .
O22 N20 O23 118.8(4) . .
O26 N21 O27 119.3(5) . .
O26 N21 O25 121.3(5) . .
O27 N21 O25 119.4(4) . .
O28 N22 O30 121.1(4) . .
O28 N22 O29 119.6(4) . .
O30 N22 O29 119.3(4) . .
N22 O28 Na1 134.9(3) . .
O43 C80 C82 117.7(4) . .
O43 C80 C81 122.0(4) . .
C82 C80 C81 120.3(4) . .
C80 C82 C81 119.6(4) . 2_655
C82 C81 C80 120.1(4) 2_655 .
O31 C47 C48 122.4(5) . .
O31 C47 C52 117.9(5) . .
C48 C47 C52 119.7(5) . .
C47 C48 C49 120.4(5) . .
C48 C49 C50 120.1(5) . .
O32 C50 C51 122.9(5) . .
O32 C50 C49 117.8(5) . .
C51 C50 C49 119.2(5) . .
C52 C51 C50 120.5(5) . .
C51 C52 C47 120.1(5) . .
O33 C53 C54 122.3(5) . .
O33 C53 C58 118.1(5) . .
C54 C53 C58 119.6(5) . .
C53 C54 C55 119.9(5) . .
C54 C55 C56 120.5(5) . .
O34 C56 C57 123.4(4) . .
O34 C56 C55 117.3(4) . .
C57 C56 C55 119.4(5) . .
C58 C57 C56 120.4(5) . .
C57 C58 C53 120.1(5) . .
C60 C59 O35 118.4(5) . .
C60 C59 C64 119.2(5) . .
O35 C59 C64 122.4(5) . .
C59 C60 C61 120.3(5) . .
C62 C61 C60 120.0(5) . .
O36 C62 C63 118.4(4) . .
O36 C62 C61 121.2(4) . .
C63 C62 C61 120.3(5) . .
C62 C63 C64 119.2(5) . .
C63 C64 C59 120.9(5) . .
C70 C65 O37 118.9(5) . .
C70 C65 C66 118.8(5) . .
O37 C65 C66 122.3(5) . .
C67 C66 C65 121.0(5) . .
C68 C67 C66 119.7(5) . .
O38 C68 C67 117.5(5) . .
O38 C68 C69 123.0(5) . .
C67 C68 C69 119.5(5) . .
C70 C69 C68 120.1(5) . .
C65 C70 C69 120.8(5) . .
C71 O39 Na1 132.4(4) . .
C72 C71 O39 124.1(5) . .
C72 C71 C76 118.8(6) . .
O39 C71 C76 117.1(5) . .
C71 C72 C73 121.0(5) . .
C74 C73 C72 119.5(5) . .
O40 C74 C73 123.6(5) . .
O40 C74 C75 116.6(5) . .
C73 C74 C75 119.8(6) . .
C76 C75 C74 120.3(5) . .
C75 C76 C71 120.4(5) . .
C25 C24 N7 112.4(6) . .
O46 Na1 O44 152.71(16) . .
O46 Na1 O8 83.61(16) . .
O44 Na1 O8 86.17(17) . .
O46 Na1 O16 116.19(15) . .
O44 Na1 O16 84.56(14) . .
O8 Na1 O16 149.03(18) . .
O46 Na1 O28 108.74(15) . .
O44 Na1 O28 90.79(14) . .
O8 Na1 O28 68.73(15) . .
O16 Na1 O28 81.91(14) . .
O46 Na1 O17 71.66(13) . .
O44 Na1 O17 132.90(15) . .
O8 Na1 O17 128.46(18) . .
O16 Na1 O17 48.93(12) . .
O28 Na1 O17 77.40(13) . .
O46 Na1 O39 88.17(14) . .
O44 Na1 O39 79.04(14) . .
O8 Na1 O39 129.59(18) . .
O16 Na1 O39 77.23(14) . .
O28 Na1 O39 157.52(15) . .
O17 Na1 O39 94.81(14) . .
O46 Na1 N18 93.38(14) . .
O44 Na1 N18 108.92(14) . .
O8 Na1 N18 145.95(18) . .
O16 Na1 N18 24.41(11) . .
O28 Na1 N18 80.41(13) . .
O17 Na1 N18 24.64(11) . .
O39 Na1 N18 83.99(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.014(4) .
Pd1 N2 2.020(4) .
Pd1 N3 2.025(4) .
Pd1 N6 2.030(4) .
N1 C1 1.488(6) .
N2 C2 1.492(6) .
N3 C7 1.343(6) .
N3 C3 1.351(6) .
N4 C10 1.353(5) .
N4 C11 1.356(6) .
N4 C13 1.462(5) .
N5 C14 1.343(6) .
N5 C18 1.352(6) .
N5 C13 1.483(5) .
N6 C23 1.338(6) .
N6 C19 1.342(6) .
C1 C2 1.492(7) .
C3 C4 1.376(6) .
C4 C5 1.386(6) .
C5 C6 1.390(6) .
C5 C8 1.483(6) .
C6 C7 1.388(6) .
C8 C9 1.393(6) .
C8 C12 1.402(6) .
C9 C10 1.367(6) .
C11 C12 1.358(6) .
C14 C15 1.365(6) .
C15 C16 1.389(6) .
C16 C17 1.396(6) .
C16 C21 1.480(6) 2_666
C17 C18 1.369(6) .
C19 C20 1.378(6) .
C20 C21 1.397(6) .
C21 C22 1.384(6) .
C21 C16 1.480(6) 2_666
C22 C23 1.380(6) .
Pd2 N8 2.018(4) .
Pd2 N7 2.022(4) .
Pd2 N12 2.023(4) .
Pd2 N9 2.026(4) .
N7 C24 1.445(7) .
N8 C25 1.459(6) .
N9 C30 1.339(6) .
N9 C26 1.340(5) .
N10 C34 1.351(6) .
N10 C33 1.352(6) .
N10 C36 1.480(5) .
N11 C37 1.339(6) .
N11 C41 1.362(6) .
N11 C36 1.472(5) .
N12 C46 1.341(6) .
N12 C42 1.348(6) .
C25 C24 1.405(8) .
C26 C27 1.374(6) .
C27 C28 1.394(6) .
C28 C29 1.389(6) .
C28 C31 1.484(6) .
C29 C30 1.379(6) .
C31 C32 1.390(6) .
C31 C35 1.407(6) .
C32 C33 1.367(6) .
C34 C35 1.365(6) .
C37 C38 1.366(6) .
C38 C39 1.390(6) .
C39 C40 1.395(6) .
C39 C44 1.486(6) 2_767
C40 C41 1.376(6) .
C42 C43 1.379(6) .
C43 C44 1.393(6) .
C44 C45 1.381(6) .
C44 C39 1.486(6) 2_767
C45 C46 1.378(6) .
N13 O2 1.244(5) .
N13 O1 1.249(5) .
N13 O3 1.253(5) .
N14 O6 1.241(5) .
N14 O5 1.252(5) .
N14 O4 1.258(5) .
N15 O7 1.189(6) .
N15 O8 1.241(6) .
N15 O9 1.258(6) .
O8 Na1 2.462(5) .
C77 O11 1.377(5) .
C77 C78 1.383(6) .
C77 C79 1.390(6) .
C79 C78 1.389(6) 2_756
C78 C79 1.389(6) 2_756
N17 O13 1.240(5) .
N17 O15 1.255(6) .
N17 O14 1.261(6) .
N18 O17 1.253(5) .
N18 O16 1.255(5) .
N18 O18 1.257(5) .
N18 Na1 3.005(5) .
O16 Na1 2.557(4) .
O17 Na1 2.691(5) .
N19 O19 1.211(5) .
N19 O21 1.236(5) .
N19 O20 1.280(6) .
N20 O24 1.235(5) .
N20 O22 1.261(5) .
N20 O23 1.265(5) .
N21 O26 1.218(5) .
N21 O27 1.241(5) .
N21 O25 1.250(5) .
N22 O28 1.237(5) .
N22 O30 1.266(5) .
N22 O29 1.266(5) .
O28 Na1 2.565(4) .
C80 O43 1.379(5) .
C80 C82 1.386(6) .
C80 C81 1.397(6) .
C82 C81 1.390(6) 2_655
C81 C82 1.390(6) 2_655
O31 C47 1.374(6) .
O32 C50 1.373(6) .
C47 C48 1.379(7) .
C47 C52 1.389(7) .
C48 C49 1.388(7) .
C49 C50 1.393(7) .
C50 C51 1.387(7) .
C51 C52 1.382(7) .
O33 C53 1.373(6) .
O34 C56 1.380(5) .
C53 C54 1.385(7) .
C53 C58 1.397(7) .
C54 C55 1.387(7) .
C55 C56 1.393(7) .
C56 C57 1.385(6) .
C57 C58 1.384(6) .
O35 C59 1.373(6) .
O36 C62 1.379(5) .
C59 C60 1.369(7) .
C59 C64 1.395(7) .
C60 C61 1.392(7) .
C61 C62 1.383(7) .
C62 C63 1.379(7) .
C63 C64 1.386(7) .
O37 C65 1.366(5) .
O38 C68 1.372(6) .
C65 C70 1.364(7) .
C65 C66 1.391(7) .
C66 C67 1.380(7) .
C67 C68 1.375(7) .
C68 C69 1.389(7) .
C69 C70 1.382(7) .
O39 C71 1.380(7) .
O39 Na1 2.884(5) .
O40 C74 1.377(7) .
C71 C72 1.374(8) .
C71 C76 1.393(7) .
C72 C73 1.390(8) .
C73 C74 1.380(7) .
C74 C75 1.380(8) .
C75 C76 1.377(8) .
O44 Na1 2.375(4) .
O46 Na1 2.370(4) .
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
N2 Pd1 N1 C1 10.2(3) . .
N3 Pd1 N1 C1 47(3) . .
N6 Pd1 N1 C1 -168.0(3) . .
N1 Pd1 N2 C2 17.0(3) . .
N3 Pd1 N2 C2 -161.2(3) . .
N6 Pd1 N2 C2 46(3) . .
N1 Pd1 N3 C7 -110(3) . .
N2 Pd1 N3 C7 -74.0(4) . .
N6 Pd1 N3 C7 104.3(4) . .
N1 Pd1 N3 C3 72(3) . .
N2 Pd1 N3 C3 108.4(3) . .
N6 Pd1 N3 C3 -73.3(3) . .
N1 Pd1 N6 C23 113.3(4) . .
N2 Pd1 N6 C23 85(3) . .
N3 Pd1 N6 C23 -68.4(4) . .
N1 Pd1 N6 C19 -63.8(4) . .
N2 Pd1 N6 C19 -92(3) . .
N3 Pd1 N6 C19 114.4(4) . .
Pd1 N1 C1 C2 -35.5(5) . .
Pd1 N2 C2 C1 -41.0(5) . .
N1 C1 C2 N2 50.6(5) . .
C7 N3 C3 C4 -1.2(7) . .
Pd1 N3 C3 C4 176.5(4) . .
N3 C3 C4 C5 -0.5(7) . .
C3 C4 C5 C6 2.2(7) . .
C3 C4 C5 C8 -176.4(4) . .
C4 C5 C6 C7 -2.3(7) . .
C8 C5 C6 C7 176.3(4) . .
C3 N3 C7 C6 1.0(7) . .
Pd1 N3 C7 C6 -176.5(3) . .
C5 C6 C7 N3 0.7(7) . .
C4 C5 C8 C9 10.2(7) . .
C6 C5 C8 C9 -168.4(4) . .
C4 C5 C8 C12 -170.5(4) . .
C6 C5 C8 C12 10.9(7) . .
C12 C8 C9 C10 -1.2(7) . .
C5 C8 C9 C10 178.1(4) . .
C11 N4 C10 C9 2.0(6) . .
C13 N4 C10 C9 -174.5(4) . .
C8 C9 C10 N4 -1.0(7) . .
C10 N4 C11 C12 -0.6(7) . .
C13 N4 C11 C12 175.8(4) . .
N4 C11 C12 C8 -1.7(7) . .
C9 C8 C12 C11 2.5(7) . .
C5 C8 C12 C11 -176.8(4) . .
C10 N4 C13 N5 69.2(5) . .
C11 N4 C13 N5 -107.3(5) . .
C14 N5 C13 N4 -95.9(5) . .
C18 N5 C13 N4 81.4(5) . .
C18 N5 C14 C15 -3.9(7) . .
C13 N5 C14 C15 173.4(4) . .
N5 C14 C15 C16 0.9(7) . .
C14 C15 C16 C17 3.0(7) . .
C14 C15 C16 C21 -175.5(4) . 2_666
C15 C16 C17 C18 -4.0(7) . .
C21 C16 C17 C18 174.4(4) 2_666 .
C14 N5 C18 C17 2.8(7) . .
C13 N5 C18 C17 -174.5(4) . .
C16 C17 C18 N5 1.2(7) . .
C23 N6 C19 C20 -1.3(7) . .
Pd1 N6 C19 C20 175.8(3) . .
N6 C19 C20 C21 -0.6(7) . .
C19 C20 C21 C22 2.2(7) . .
C19 C20 C21 C16 -178.8(4) . 2_666
C20 C21 C22 C23 -2.1(7) . .
C16 C21 C22 C23 178.9(4) 2_666 .
C19 N6 C23 C22 1.5(7) . .
Pd1 N6 C23 C22 -175.8(4) . .
C21 C22 C23 N6 0.2(7) . .
N8 Pd2 N7 C24 19.0(5) . .
N12 Pd2 N7 C24 -161.2(5) . .
N9 Pd2 N7 C24 13(3) . .
N7 Pd2 N8 C25 0.6(3) . .
N12 Pd2 N8 C25 -5(4) . .
N9 Pd2 N8 C25 -179.8(3) . .
N8 Pd2 N9 C30 79.8(4) . .
N7 Pd2 N9 C30 86(2) . .
N12 Pd2 N9 C30 -100.0(4) . .
N8 Pd2 N9 C26 -103.5(3) . .
N7 Pd2 N9 C26 -98(2) . .
N12 Pd2 N9 C26 76.7(3) . .
N8 Pd2 N12 C46 -104(4) . .
N7 Pd2 N12 C46 -109.3(4) . .
N9 Pd2 N12 C46 71.1(4) . .
N8 Pd2 N12 C42 78(4) . .
N7 Pd2 N12 C42 72.7(4) . .
N9 Pd2 N12 C42 -106.9(4) . .
Pd2 N8 C25 C24 -21.5(7) . .
C30 N9 C26 C27 2.1(7) . .
Pd2 N9 C26 C27 -174.7(4) . .
N9 C26 C27 C28 -1.0(7) . .
C26 C27 C28 C29 -1.2(7) . .
C26 C27 C28 C31 175.3(4) . .
C27 C28 C29 C30 2.1(7) . .
C31 C28 C29 C30 -174.4(4) . .
C26 N9 C30 C29 -1.1(7) . .
Pd2 N9 C30 C29 175.6(3) . .
C28 C29 C30 N9 -1.0(7) . .
C29 C28 C31 C32 165.9(4) . .
C27 C28 C31 C32 -10.4(7) . .
C29 C28 C31 C35 -13.0(7) . .
C27 C28 C31 C35 170.7(4) . .
C35 C31 C32 C33 1.6(7) . .
C28 C31 C32 C33 -177.4(4) . .
C34 N10 C33 C32 -2.1(7) . .
C36 N10 C33 C32 175.1(4) . .
C31 C32 C33 N10 0.7(7) . .
C33 N10 C34 C35 1.1(7) . .
C36 N10 C34 C35 -176.1(4) . .
N10 C34 C35 C31 1.2(7) . .
C32 C31 C35 C34 -2.5(7) . .
C28 C31 C35 C34 176.5(4) . .
C37 N11 C36 N10 100.4(5) . .
C41 N11 C36 N10 -81.4(5) . .
C34 N10 C36 N11 109.7(5) . .
C33 N10 C36 N11 -67.5(5) . .
C41 N11 C37 C38 1.5(6) . .
C36 N11 C37 C38 179.7(4) . .
N11 C37 C38 C39 -0.6(7) . .
C37 C38 C39 C40 -0.3(7) . .
C37 C38 C39 C44 178.6(4) . 2_767
C38 C39 C40 C41 0.3(6) . .
C44 C39 C40 C41 -178.5(4) 2_767 .
C37 N11 C41 C40 -1.4(6) . .
C36 N11 C41 C40 -179.7(4) . .
C39 C40 C41 N11 0.5(7) . .
C46 N12 C42 C43 0.9(7) . .
Pd2 N12 C42 C43 178.9(3) . .
N12 C42 C43 C44 -0.3(7) . .
C42 C43 C44 C45 -0.5(7) . .
C42 C43 C44 C39 -179.1(4) . 2_767
C43 C44 C45 C46 0.8(7) . .
C39 C44 C45 C46 179.3(4) 2_767 .
C42 N12 C46 C45 -0.6(7) . .
Pd2 N12 C46 C45 -178.7(4) . .
C44 C45 C46 N12 -0.2(7) . .
O7 N15 O8 Na1 6.4(8) . .
O9 N15 O8 Na1 -177.7(3) . .
O11 C77 C79 C78 -178.6(4) . 2_756
C78 C77 C79 C78 1.0(8) . 2_756
O11 C77 C78 C79 178.6(4) . 2_756
C79 C77 C78 C79 -1.0(8) . 2_756
O17 N18 O16 Na1 -8.1(5) . .
O18 N18 O16 Na1 168.9(4) . .
O16 N18 O17 Na1 7.6(5) . .
O18 N18 O17 Na1 -169.3(4) . .
O30 N22 O28 Na1 47.3(7) . .
O29 N22 O28 Na1 -134.1(4) . .
O43 C80 C82 C81 -179.6(4) . 2_655
C81 C80 C82 C81 0.5(8) . 2_655
O43 C80 C81 C82 179.6(4) . 2_655
C82 C80 C81 C82 -0.5(8) . 2_655
O31 C47 C48 C49 179.7(4) . .
C52 C47 C48 C49 0.2(7) . .
C47 C48 C49 C50 0.4(7) . .
C48 C49 C50 O32 179.1(4) . .
C48 C49 C50 C51 0.3(7) . .
O32 C50 C51 C52 179.6(5) . .
C49 C50 C51 C52 -1.7(8) . .
C50 C51 C52 C47 2.4(8) . .
O31 C47 C52 C51 178.9(5) . .
C48 C47 C52 C51 -1.6(8) . .
O33 C53 C54 C55 -179.5(4) . .
C58 C53 C54 C55 0.2(7) . .
C53 C54 C55 C56 -1.1(7) . .
C54 C55 C56 O34 -178.7(4) . .
C54 C55 C56 C57 0.6(7) . .
O34 C56 C57 C58 -179.9(4) . .
C55 C56 C57 C58 0.9(7) . .
C56 C57 C58 C53 -1.8(7) . .
O33 C53 C58 C57 -179.0(4) . .
C54 C53 C58 C57 1.2(7) . .
O35 C59 C60 C61 179.5(4) . .
C64 C59 C60 C61 1.0(7) . .
C59 C60 C61 C62 0.1(7) . .
C60 C61 C62 O36 179.7(4) . .
C60 C61 C62 C63 -0.8(7) . .
O36 C62 C63 C64 179.9(4) . .
C61 C62 C63 C64 0.4(7) . .
C62 C63 C64 C59 0.7(8) . .
C60 C59 C64 C63 -1.4(8) . .
O35 C59 C64 C63 -179.8(5) . .
C70 C65 C66 C67 1.8(8) . .
O37 C65 C66 C67 179.8(4) . .
C65 C66 C67 C68 -0.6(8) . .
C66 C67 C68 O38 -178.6(4) . .
C66 C67 C68 C69 -1.0(7) . .
O38 C68 C69 C70 179.0(5) . .
C67 C68 C69 C70 1.6(8) . .
O37 C65 C70 C69 -179.3(5) . .
C66 C65 C70 C69 -1.2(8) . .
C68 C69 C70 C65 -0.4(8) . .
Na1 O39 C71 C72 -169.3(4) . .
Na1 O39 C71 C76 10.1(7) . .
O39 C71 C72 C73 177.6(5) . .
C76 C71 C72 C73 -1.8(7) . .
C71 C72 C73 C74 1.6(8) . .
C72 C73 C74 O40 -179.3(5) . .
C72 C73 C74 C75 -1.1(8) . .
O40 C74 C75 C76 179.1(5) . .
C73 C74 C75 C76 0.7(8) . .
C74 C75 C76 C71 -0.9(8) . .
C72 C71 C76 C75 1.4(7) . .
O39 C71 C76 C75 -178.0(5) . .
N8 C25 C24 N7 39.2(9) . .
Pd2 N7 C24 C25 -36.7(7) . .
N15 O8 Na1 O46 -63.1(5) . .
N15 O8 Na1 O44 91.5(5) . .
N15 O8 Na1 O16 164.3(4) . .
N15 O8 Na1 O28 -176.1(5) . .
N15 O8 Na1 O17 -123.6(5) . .
N15 O8 Na1 O39 19.2(6) . .
N15 O8 Na1 N18 -149.7(4) . .
N18 O16 Na1 O46 -22.4(3) . .
N18 O16 Na1 O44 176.2(3) . .
N18 O16 Na1 O8 103.0(4) . .
N18 O16 Na1 O28 84.6(3) . .
N18 O16 Na1 O17 4.3(3) . .
N18 O16 Na1 O39 -103.9(3) . .
N22 O28 Na1 O46 96.8(5) . .
N22 O28 Na1 O44 -102.6(4) . .
N22 O28 Na1 O8 171.8(5) . .
N22 O28 Na1 O16 -18.2(4) . .
N22 O28 Na1 O17 31.4(4) . .
N22 O28 Na1 O39 -40.2(7) . .
N22 O28 Na1 N18 6.4(4) . .
N18 O17 Na1 O46 150.6(3) . .
N18 O17 Na1 O44 -15.3(4) . .
N18 O17 Na1 O8 -143.7(3) . .
N18 O17 Na1 O16 -4.3(3) . .
N18 O17 Na1 O28 -94.5(3) . .
N18 O17 Na1 O39 64.2(3) . .
C71 O39 Na1 O46 -61.6(4) . .
C71 O39 Na1 O44 142.7(4) . .
C71 O39 Na1 O8 -141.7(4) . .
C71 O39 Na1 O16 55.8(4) . .
C71 O39 Na1 O28 78.2(6) . .
C71 O39 Na1 O17 9.9(4) . .
C71 O39 Na1 N18 32.0(4) . .
O17 N18 Na1 O46 -27.8(3) . .
O16 N18 Na1 O46 160.0(3) . .
O18 N18 Na1 O46 85(2) . .
O17 N18 Na1 O44 168.2(3) . .
O16 N18 Na1 O44 -4.0(3) . .
O18 N18 Na1 O44 -79(2) . .
O17 N18 Na1 O8 55.8(4) . .
O16 N18 Na1 O8 -116.4(4) . .
O18 N18 Na1 O8 168.8(18) . .
O17 N18 Na1 O16 172.2(5) . .
O18 N18 Na1 O16 -74.8(19) . .
O17 N18 Na1 O28 80.7(3) . .
O16 N18 Na1 O28 -91.6(3) . .
O18 N18 Na1 O28 -166(2) . .
O16 N18 Na1 O17 -172.2(5) . .
O18 N18 Na1 O17 113(2) . .
O17 N18 Na1 O39 -115.6(3) . .
O16 N18 Na1 O39 72.2(3) . .
O18 N18 Na1 O39 -3(2) . .
