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#$Date: 2017-05-06 00:32:45 +0300 (Sat, 06 May 2017) $
#$Revision: 196275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/98/7119861.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_7119861
loop_
_publ_author_name
'Chen, Zi-Man'
'Cui, Yu'
'Jiang, Xuan-Feng'
'Tong, Jin'
'Yu, Shu-Yan'
_publ_section_title
;
 Programmable self-assembly of water-soluble organo-heterometallic cages
 [M12M'4L12] using 3-(3,5-dimethyl-1H-pyrazol-4-yl)pentane-2,4-dione
 (H2L).
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4238
_journal_page_last               4241
_journal_paper_doi               10.1039/c7cc00425g
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C40 H42 N8 O4 Pd2, 2(F6 P)'
_chemical_formula_sum            'C40 H42 F12 N8 O4 P2 Pd2'
_chemical_formula_weight         1201.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-20 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.797(4)
_cell_length_b                   18.398(4)
_cell_length_c                   13.758(3)
_cell_measurement_reflns_used    3957
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.11
_cell_volume                     4757.9(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13625
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.988
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_min         1.834
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+0.3523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3623
_reflns_number_total             4209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc00425g2.cif
_cod_data_source_block           c1
_cod_depositor_comments
'Adding full bibliography for 7119861--7119863.cif.'
_cod_database_code               7119861
_shelx_shelxl_version_number     2014/7
_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   0.796
_shelx_estimated_absorpt_t_max   0.823
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
_atom_site_refinement_flags_occupancy
C1 C 0.61604(16) 0.86831(16) 1.05727(19) 0.0428(7) Uani 1 1 d . . .
H1 H 0.5906 0.8443 1.1055 0.051 Uiso 1 1 calc R U .
C2 C 0.68328(16) 0.89323(17) 1.07811(19) 0.0472(7) Uani 1 1 d . . .
H2 H 0.7034 0.8854 1.1389 0.057 Uiso 1 1 calc R U .
C3 C 0.72006(16) 0.92992(17) 1.0073(2) 0.0512(8) Uani 1 1 d . . .
H3 H 0.7652 0.9482 1.0201 0.061 Uiso 1 1 calc R U .
C4 C 0.68979(16) 0.93957(16) 0.9173(2) 0.0460(7) Uani 1 1 d . . .
H4 H 0.7143 0.9647 0.8691 0.055 Uiso 1 1 calc R U .
C5 C 0.62289(14) 0.91193(14) 0.89862(18) 0.0365(6) Uani 1 1 d . . .
C6 C 0.58639(14) 0.91443(14) 0.80397(18) 0.0357(6) Uani 1 1 d . . .
C7 C 0.61578(15) 0.94615(15) 0.7213(2) 0.0408(6) Uani 1 1 d . . .
H7 H 0.6597 0.9693 0.7248 0.049 Uiso 1 1 calc R U .
C8 C 0.57963(16) 0.94309(16) 0.6347(2) 0.0473(7) Uani 1 1 d . . .
H8 H 0.5987 0.9643 0.5792 0.057 Uiso 1 1 calc R U .
C9 C 0.51459(15) 0.90815(18) 0.6311(2) 0.0452(7) Uani 1 1 d . . .
H9 H 0.4898 0.9047 0.5728 0.054 Uiso 1 1 calc R U .
C10 C 0.48698(14) 0.87852(16) 0.71467(19) 0.0397(7) Uani 1 1 d . . .
H10 H 0.4429 0.8557 0.7124 0.048 Uiso 1 1 calc R U .
C11 C 0.43275(15) 0.88972(14) 1.1615(2) 0.0438(7) Uani 1 1 d . . .
H11A H 0.4421 0.9173 1.1037 0.066 Uiso 1 1 calc R U .
H11B H 0.4655 0.9039 1.2116 0.066 Uiso 1 1 calc R U .
H11C H 0.3849 0.8988 1.1828 0.066 Uiso 1 1 calc R U .
C12 C 0.44161(14) 0.81072(14) 1.14035(18) 0.0345(6) Uani 1 1 d . U .
C13 C 0.42394(19) 0.7500 1.1967(2) 0.0329(8) Uani 1 2 d S T P
C14 C 0.5041(2) 0.7500 1.3875(4) 0.0582(13) Uani 1 2 d S T P
H14A H 0.5240 0.7760 1.3335 0.087 Uiso 0.5 1 calc R U P
H14B H 0.5212 0.7008 1.3870 0.087 Uiso 0.5 1 calc R U P
H14C H 0.5180 0.7731 1.4471 0.087 Uiso 0.5 1 calc R U P
C15 C 0.4255(2) 0.7500 1.3798(3) 0.0476(10) Uani 1 2 d S T P
C16 C 0.3875(2) 0.7500 1.2935(3) 0.0389(9) Uani 1 2 d S T P
C17 C 0.3123(2) 0.7500 1.2972(3) 0.0515(11) Uani 1 2 d S T P
C18 C 0.2683(2) 0.7500 1.2048(3) 0.0653(13) Uani 1 2 d S T P
H18A H 0.2204 0.7644 1.2196 0.098 Uiso 0.5 1 calc R U P
H18B H 0.2681 0.7021 1.1773 0.098 Uiso 0.5 1 calc R U P
H18C H 0.2886 0.7835 1.1590 0.098 Uiso 0.5 1 calc R U P
C19 C 0.31874(15) 0.88978(14) 0.8514(2) 0.0435(7) Uani 1 1 d . . .
H19A H 0.3604 0.9182 0.8650 0.065 Uiso 1 1 calc R U .
H19B H 0.2831 0.8995 0.8997 0.065 Uiso 1 1 calc R U .
H19C H 0.3006 0.9023 0.7884 0.065 Uiso 1 1 calc R U .
C20 C 0.33753(14) 0.81057(15) 0.85338(18) 0.0341(6) Uani 1 1 d . . .
C21 C 0.29463(19) 0.7500 0.8353(2) 0.0319(8) Uani 1 2 d S T P
C22 C 0.1737(2) 0.7500 0.9757(3) 0.0519(11) Uani 1 2 d S T P
H22A H 0.1398 0.7823 1.0051 0.078 Uiso 0.5 1 calc R U P
H22B H 0.2210 0.7660 0.9909 0.078 Uiso 0.5 1 calc R U P
H22C H 0.1668 0.7017 1.0004 0.078 Uiso 0.5 1 calc R U P
C23 C 0.1637(2) 0.7500 0.8685(3) 0.0389(9) Uani 1 2 d S T P
C24 C 0.2191(2) 0.7500 0.8025(3) 0.0345(8) Uani 1 2 d S T P
C25 C 0.2027(2) 0.7500 0.7003(3) 0.0411(9) Uani 1 2 d S T P
C26 C 0.2608(3) 0.7500 0.6252(3) 0.0566(12) Uani 1 2 d S T P
H26A H 0.2964 0.7850 0.6427 0.085 Uiso 0.5 1 calc R U P
H26B H 0.2411 0.7624 0.5629 0.085 Uiso 0.5 1 calc R U P
H26C H 0.2819 0.7026 0.6218 0.085 Uiso 0.5 1 calc R U P
F1 F 0.68031(10) 0.92036(11) 0.43590(11) 0.0622(5) Uani 1 1 d . . .
F2 F 0.63228(10) 0.86414(9) 0.30445(13) 0.0569(5) Uani 1 1 d . . .
F3 F 0.59172(8) 0.97254(9) 0.24996(11) 0.0475(4) Uani 1 1 d . . .
F4 F 0.63960(9) 1.02866(9) 0.38163(12) 0.0518(4) Uani 1 1 d . . .
F5 F 0.70940(8) 0.95778(8) 0.28438(11) 0.0466(4) Uani 1 1 d . . .
F6 F 0.56301(9) 0.93435(10) 0.40190(12) 0.0551(5) Uani 1 1 d . . .
N1 N 0.58625(11) 0.87729(11) 0.97116(15) 0.0347(5) Uani 1 1 d . U .
N2 N 0.52208(11) 0.88164(12) 0.79962(15) 0.0334(5) Uani 1 1 d . U .
N3 N 0.46859(12) 0.78780(11) 1.05529(14) 0.0332(4) Uani 1 1 d . U .
N4 N 0.40289(11) 0.78774(11) 0.87721(15) 0.0338(5) Uani 1 1 d . U .
O1 O 0.39260(18) 0.7500 1.4645(2) 0.0671(9) Uani 1 2 d S T P
H1A H 0.3506 0.7500 1.4579 0.101 Uiso 1 2 d R U P
O2 O 0.27831(18) 0.7500 1.3776(2) 0.0717(10) Uani 1 2 d S T P
O3 O 0.09680(14) 0.7500 0.8406(2) 0.0499(7) Uani 1 2 d S T P
H3Y H 0.0949 0.7500 0.7811 0.075 Uiso 1 2 d R U P
O4 O 0.13867(15) 0.7500 0.6705(2) 0.0499(7) Uani 1 2 d S T P
P1 P 0.63559(4) 0.94601(4) 0.34321(5) 0.0407(2) Uani 1 1 d . . .
Pd1 Pd 0.49197(2) 0.83522(2) 0.92743(2) 0.02986(10) Uani 1 1 d . 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
N1 C1 C2 122.4(3) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C3 C2 C1 118.6(3) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.7(3) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 119.8(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N1 C5 C4 119.6(3) . .
N1 C5 C6 115.1(2) . .
C4 C5 C6 125.3(2) . .
N2 C6 C7 120.4(2) . .
N2 C6 C5 116.2(2) . .
C7 C6 C5 123.4(3) . .
C8 C7 C6 119.7(3) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 119.2(3) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C10 C9 C8 119.2(3) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
N2 C10 C9 121.7(3) . .
N2 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C12 C13 108.8(2) . .
N3 C12 C11 121.2(2) . .
C13 C12 C11 130.0(2) . .
C12 C13 C12 105.9(3) 8_575 .
C12 C13 C16 126.95(15) 8_575 .
C12 C13 C16 126.95(15) . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O1 C15 C16 121.0(4) . .
O1 C15 C14 113.8(4) . .
C16 C15 C14 125.2(4) . .
C15 C16 C17 119.0(3) . .
C15 C16 C13 121.7(4) . .
C17 C16 C13 119.4(3) . .
O2 C17 C16 122.1(4) . .
O2 C17 C18 116.9(4) . .
C16 C17 C18 120.9(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N4 C20 C21 108.8(2) . .
N4 C20 C19 121.7(2) . .
C21 C20 C19 129.5(2) . .
C20 C21 C20 105.7(3) 8_575 .
C20 C21 C24 127.14(16) 8_575 .
C20 C21 C24 127.14(16) . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O3 C23 C24 121.9(4) . .
O3 C23 C22 114.3(3) . .
C24 C23 C22 123.8(3) . .
C23 C24 C25 118.7(3) . .
C23 C24 C21 121.3(3) . .
C25 C24 C21 120.0(3) . .
O4 C25 C24 121.1(4) . .
O4 C25 C26 117.8(4) . .
C24 C25 C26 121.1(3) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C1 N1 C5 119.9(2) . .
C1 N1 Pd1 126.13(19) . .
C5 N1 Pd1 113.66(17) . .
C10 N2 C6 119.8(2) . .
C10 N2 Pd1 126.67(18) . .
C6 N2 Pd1 113.42(17) . .
C12 N3 N3 108.30(14) . 8_575
C12 N3 Pd1 135.06(18) . .
N3 N3 Pd1 115.70(6) 8_575 .
C20 N4 N4 108.28(15) . 8_575
C20 N4 Pd1 135.37(18) . .
N4 N4 Pd1 115.75(6) 8_575 .
C15 O1 H1A 111.4 . .
C23 O3 H3Y 109.5 . .
F2 P1 F1 90.48(10) . .
F2 P1 F6 90.51(10) . .
F1 P1 F6 90.36(10) . .
F2 P1 F3 89.99(10) . .
F1 P1 F3 179.15(11) . .
F6 P1 F3 90.35(9) . .
F2 P1 F4 179.44(11) . .
F1 P1 F4 89.56(10) . .
F6 P1 F4 90.05(10) . .
F3 P1 F4 89.96(9) . .
F2 P1 F5 89.57(9) . .
F1 P1 F5 89.29(10) . .
F6 P1 F5 179.64(10) . .
F3 P1 F5 90.00(9) . .
F4 P1 F5 89.87(9) . .
N3 Pd1 N4 85.99(9) . .
N3 Pd1 N1 95.58(9) . .
N4 Pd1 N1 175.31(8) . .
N3 Pd1 N2 176.44(9) . .
N4 Pd1 N2 96.72(9) . .
N1 Pd1 N2 81.54(9) . .
N3 Pd1 Pd1 64.30(6) . 8_575
N4 Pd1 Pd1 64.25(6) . 8_575
N1 Pd1 Pd1 112.47(6) . 8_575
N2 Pd1 Pd1 114.81(6) . 8_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.321(3) .
C1 C2 1.375(4) .
C1 H1 0.9300 .
C2 C3 1.373(4) .
C2 H2 0.9300 .
C3 C4 1.373(4) .
C3 H3 0.9300 .
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 N1 1.370(3) .
C5 C6 1.473(4) .
C6 N2 1.352(3) .
C6 C7 1.392(4) .
C7 C8 1.373(4) .
C7 H7 0.9300 .
C8 C9 1.382(4) .
C8 H8 0.9300 .
C9 C10 1.374(4) .
C9 H9 0.9300 .
C10 N2 1.343(3) .
C10 H10 0.9300 .
C11 C12 1.492(4) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N3 1.343(3) .
C12 C13 1.400(3) .
C13 C12 1.400(3) 8_575
C13 C16 1.497(5) .
C14 C15 1.481(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 O1 1.319(5) .
C15 C16 1.386(6) .
C16 C17 1.413(6) .
C17 O2 1.277(5) .
C17 C18 1.517(6) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.500(4) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 N4 1.339(3) .
C20 C21 1.398(3) .
C21 C20 1.398(3) 8_575
C21 C24 1.490(5) .
C22 C23 1.487(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O3 1.314(4) .
C23 C24 1.382(5) .
C24 C25 1.439(5) .
C25 O4 1.271(5) .
C25 C26 1.503(6) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
F1 P1 1.5986(17) .
F2 P1 1.5991(18) .
F3 P1 1.6013(16) .
F4 P1 1.6115(17) .
F5 P1 1.6208(17) .
F6 P1 1.5998(17) .
N1 Pd1 2.025(2) .
N2 Pd1 2.035(2) .
N3 N3 1.391(4) 8_575
N3 Pd1 2.012(2) .
N4 N4 1.389(4) 8_575
N4 Pd1 2.011(2) .
O1 H1A 0.7947 .
O3 H3Y 0.8194 .
Pd1 Pd1 3.1357(8) 8_575
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
N1 C1 C2 C3 1.2(5) . .
C1 C2 C3 C4 -1.3(5) . .
C2 C3 C4 C5 -0.4(5) . .
C3 C4 C5 N1 2.3(4) . .
C3 C4 C5 C6 -176.0(3) . .
N1 C5 C6 N2 -0.9(3) . .
C4 C5 C6 N2 177.4(3) . .
N1 C5 C6 C7 -178.8(2) . .
C4 C5 C6 C7 -0.5(4) . .
N2 C6 C7 C8 -1.0(4) . .
C5 C6 C7 C8 176.9(2) . .
C6 C7 C8 C9 -0.3(4) . .
C7 C8 C9 C10 1.3(4) . .
C8 C9 C10 N2 -1.0(4) . .
N3 C12 C13 C12 -0.2(4) . 8_575
C11 C12 C13 C12 178.07(18) . 8_575
N3 C12 C13 C16 -175.1(3) . .
C11 C12 C13 C16 3.2(6) . .
O1 C15 C16 C17 0.000(2) . .
C14 C15 C16 C17 180.000(2) . .
O1 C15 C16 C13 180.000(2) . .
C14 C15 C16 C13 0.000(2) . .
C12 C13 C16 C15 93.1(3) 8_575 .
C12 C13 C16 C15 -93.1(3) . .
C12 C13 C16 C17 -86.9(3) 8_575 .
C12 C13 C16 C17 86.9(3) . .
C15 C16 C17 O2 0.000(2) . .
C13 C16 C17 O2 180.000(1) . .
C15 C16 C17 C18 180.000(2) . .
C13 C16 C17 C18 0.000(2) . .
N4 C20 C21 C20 2.2(4) . 8_575
C19 C20 C21 C20 -176.09(17) . 8_575
N4 C20 C21 C24 -177.2(3) . .
C19 C20 C21 C24 4.5(5) . .
O3 C23 C24 C25 0.000(1) . .
C22 C23 C24 C25 180.000(1) . .
O3 C23 C24 C21 180.000(1) . .
C22 C23 C24 C21 0.000(1) . .
C20 C21 C24 C23 90.4(3) 8_575 .
C20 C21 C24 C23 -90.4(3) . .
C20 C21 C24 C25 -89.6(3) 8_575 .
C20 C21 C24 C25 89.6(3) . .
C23 C24 C25 O4 0.000(1) . .
C21 C24 C25 O4 180.000(1) . .
C23 C24 C25 C26 180.000(1) . .
C21 C24 C25 C26 0.000(1) . .
C2 C1 N1 C5 0.6(4) . .
C2 C1 N1 Pd1 173.9(2) . .
C4 C5 N1 C1 -2.4(4) . .
C6 C5 N1 C1 176.0(2) . .
C4 C5 N1 Pd1 -176.4(2) . .
C6 C5 N1 Pd1 2.0(3) . .
C9 C10 N2 C6 -0.2(4) . .
C9 C10 N2 Pd1 -175.8(2) . .
C7 C6 N2 C10 1.2(4) . .
C5 C6 N2 C10 -176.8(2) . .
C7 C6 N2 Pd1 177.36(19) . .
C5 C6 N2 Pd1 -0.6(3) . .
C13 C12 N3 N3 0.2(3) . 8_575
C11 C12 N3 N3 -178.3(2) . 8_575
C13 C12 N3 Pd1 168.1(2) . .
C11 C12 N3 Pd1 -10.4(4) . .
C21 C20 N4 N4 -1.4(2) . 8_575
C19 C20 N4 N4 177.06(19) . 8_575
C21 C20 N4 Pd1 -171.8(2) . .
C19 C20 N4 Pd1 6.7(4) . .
