#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/56/7025684.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_7025684
loop_
_publ_author_name
'Borisova, Nataliya E.'
'Askerov, Rizvan K. O.'
'Maharramov, Abel M.'
'Khrustalev, Victor N.'
'Reshetova, Marina D.'
'Ustunyuk, Yuri A.'
_publ_section_title
;
 Self-assembly of a palladium complex formed from two U-shaped calixsalen
 molecules.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5768
_journal_page_last               5771
_journal_paper_doi               10.1039/c002813d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C72 H80 Cl4 N8 O4 Pd2, C H2 Cl2, 0.5(H2 O)'
_chemical_formula_sum            'C73 H83 Cl6 N8 O4.5 Pd2'
_chemical_formula_weight         1569.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.824(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.321(2)
_cell_length_b                   16.946(3)
_cell_length_c                   20.595(4)
_cell_measurement_reflns_used    437
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      2.25
_cell_volume                     4116.0(13)
_computing_cell_refinement       'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINTPlus, v. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_sigmaI/netI    0.2838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39002
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         8054
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.2250
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                3398
_reflns_number_total             8054
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c002813d.txt
_cod_data_source_block           B-360
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4116.2(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C73 H83 Cl6 N8 O4.50 Pd2'
_cod_database_code               7025684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.74408(18) 0.56307(14) 0.41018(11) 0.0177(5) Uani 1 1 d . . .
Cl1 Cl 0.8367(5) 0.4589(4) 0.4738(3) 0.0202(19) Uani 1 1 d . . .
Cl2 Cl 0.6461(6) 0.6663(5) 0.3454(4) 0.029(2) Uani 1 1 d . . .
O1 O 0.9837(15) 0.6564(11) 0.5696(9) 0.021(5) Uani 1 1 d . . .
H1 H 1.0432 0.6207 0.5858 0.025 Uiso 1 1 d R . .
O2 O 0.9659(15) 0.4715(11) 0.6431(8) 0.021(5) Uani 1 1 d . . .
H2 H 0.8920 0.4804 0.6090 0.025 Uiso 1 1 d R . .
C1 C 0.822(2) 0.7244(17) 0.5762(14) 0.021(3) Uani 1 1 d . . .
C2 C 0.770(2) 0.7001(16) 0.5032(13) 0.021(3) Uani 1 1 d . . .
H2A H 0.8244 0.7101 0.4770 0.025 Uiso 1 1 calc R . .
H2B H 0.7010 0.7318 0.4830 0.025 Uiso 1 1 calc R . .
N3 N 0.7391(18) 0.6126(13) 0.4992(10) 0.017(6) Uani 1 1 d . . .
H3 H 0.7997 0.5893 0.5313 0.021 Uiso 1 1 calc R . .
C4 C 0.644(2) 0.5986(17) 0.5252(14) 0.023(3) Uani 1 1 d . . .
C5 C 0.537(2) 0.6161(17) 0.4857(14) 0.023(3) Uani 1 1 d . . .
H5 H 0.5243 0.6332 0.4402 0.027 Uiso 1 1 calc R . .
C6 C 0.444(2) 0.6084(17) 0.5132(13) 0.023(3) Uani 1 1 d . . .
H6 H 0.3691 0.6200 0.4863 0.027 Uiso 1 1 calc R . .
C7 C 0.464(2) 0.5839(16) 0.5793(14) 0.023(3) Uani 1 1 d . . .
H7 H 0.4029 0.5796 0.5983 0.027 Uiso 1 1 calc R . .
C8 C 0.572(2) 0.5657(18) 0.6179(13) 0.023(3) Uani 1 1 d . . .
H8 H 0.5836 0.5486 0.6634 0.027 Uiso 1 1 calc R . .
C9 C 0.664(2) 0.5717(18) 0.5918(13) 0.023(3) Uani 1 1 d . . .
N10 N 0.7768(16) 0.5517(13) 0.6304(10) 0.018(6) Uani 1 1 d . . .
C11 C 0.813(2) 0.5675(17) 0.6942(12) 0.019(7) Uani 1 1 d . . .
H11 H 0.7652 0.5960 0.7148 0.023 Uiso 1 1 calc R . .
C12 C 0.9253(12) 0.5425(10) 0.7356(6) 0.020(3) Uani 1 1 d D . .
C13 C 0.9646(10) 0.5673(13) 0.8028(6) 0.020(3) Uani 1 1 d D . .
H13 H 0.9166 0.5991 0.8207 0.024 Uiso 1 1 calc R . .
C14 C 1.0715(5) 0.5474(5) 0.8447(3) 0.020(3) Uani 1 1 d D . .
C15 C 1.1365(9) 0.4991(8) 0.8154(5) 0.020(3) Uani 1 1 d D . .
H15 H 1.2087 0.4825 0.8432 0.024 Uiso 1 1 calc R . .
C16 C 1.1026(11) 0.4738(13) 0.7484(6) 0.020(3) Uani 1 1 d D . .
C17 C 1.178(2) 0.4311(18) 0.7160(12) 0.020(7) Uani 1 1 d . . .
H17A H 1.1358 0.3874 0.6878 0.024 Uiso 1 1 calc R . .
H17B H 1.2428 0.4083 0.7512 0.024 Uiso 1 1 calc R . .
N18 N 1.2208(18) 0.4876(14) 0.6721(11) 0.024(3) Uani 1 1 d . . .
H18 H 1.1577 0.5187 0.6524 0.028 Uiso 1 1 calc R . .
C19 C 1.304(2) 0.5448(17) 0.7124(14) 0.024(3) Uani 1 1 d . . .
C20 C 1.410(2) 0.5211(18) 0.7448(13) 0.024(3) Uani 1 1 d . . .
H20 H 1.4327 0.4685 0.7398 0.028 Uiso 1 1 calc R . .
C21 C 1.485(2) 0.5745(18) 0.7859(13) 0.024(3) Uani 1 1 d . . .
H21 H 1.5605 0.5582 0.8090 0.028 Uiso 1 1 calc R . .
C22 C 1.452(2) 0.6503(18) 0.7931(14) 0.024(3) Uani 1 1 d . . .
H22 H 1.5040 0.6865 0.8210 0.028 Uiso 1 1 calc R . .
C23 C 1.342(2) 0.6744(18) 0.7593(13) 0.024(3) Uani 1 1 d . . .
H23 H 1.3188 0.7270 0.7644 0.028 Uiso 1 1 calc R . .
C24 C 1.265(2) 0.6225(18) 0.7188(14) 0.024(3) Uani 1 1 d . . .
N25 N 1.1539(17) 0.6431(14) 0.6838(12) 0.022(6) Uani 1 1 d . . .
C26 C 1.099(2) 0.6904(16) 0.7108(15) 0.022(8) Uani 1 1 d . . .
H26 H 1.1344 0.7093 0.7553 0.026 Uiso 1 1 calc R . .
C27 C 0.983(2) 0.7165(17) 0.6758(14) 0.021(3) Uani 1 1 d . . .
C28 C 0.920(2) 0.7567(16) 0.7124(14) 0.021(3) Uani 1 1 d . . .
H28 H 0.9546 0.7667 0.7592 0.025 Uiso 1 1 calc R . .
C29 C 0.8077(6) 0.7829(5) 0.6819(4) 0.021(3) Uani 1 1 d D A .
C30 C 0.763(2) 0.7656(16) 0.6131(13) 0.021(3) Uani 1 1 d . . .
H30 H 0.6878 0.7829 0.5904 0.025 Uiso 1 1 calc R . .
C31 C 0.931(2) 0.6994(17) 0.6074(14) 0.021(3) Uani 1 1 d . . .
C32 C 0.9953(11) 0.4963(12) 0.7088(9) 0.020(3) Uani 1 1 d D . .
C33 C 1.1171(7) 0.5719(5) 0.9177(4) 0.026(8) Uani 1 1 d D . .
C34 C 1.2340(6) 0.6116(7) 0.9302(7) 0.034(5) Uani 1 1 d D . .
H34A H 1.2859 0.5753 0.9171 0.051 Uiso 1 1 calc R . .
H34B H 1.2644 0.6247 0.9784 0.051 Uiso 1 1 calc R . .
H34C H 1.2260 0.6599 0.9031 0.051 Uiso 1 1 calc R . .
C35 C 1.0370(8) 0.6308(7) 0.9378(10) 0.034(5) Uani 1 1 d D . .
H35A H 0.9640 0.6051 0.9337 0.051 Uiso 1 1 calc R . .
H35B H 1.0251 0.6767 0.9077 0.051 Uiso 1 1 calc R . .
H35C H 1.0708 0.6478 0.9848 0.051 Uiso 1 1 calc R . .
C36 C 1.1311(13) 0.4993(6) 0.9645(5) 0.034(5) Uani 1 1 d D . .
H36A H 1.0565 0.4762 0.9604 0.051 Uiso 1 1 calc R . .
H36B H 1.1665 0.5153 1.0116 0.051 Uiso 1 1 calc R . .
H36C H 1.1791 0.4601 0.9511 0.051 Uiso 1 1 calc R . .
C37 C 0.7437(6) 0.8231(4) 0.7245(4) 0.040(10) Uani 1 1 d D . .
C38 C 0.8055(10) 0.8984(5) 0.7572(7) 0.085(12) Uani 0.75 1 d PD A 1
H38A H 0.8857 0.8865 0.7787 0.127 Uiso 0.75 1 calc PR A 1
H38B H 0.7710 0.9180 0.7914 0.127 Uiso 0.75 1 calc PR A 1
H38C H 0.7990 0.9388 0.7222 0.127 Uiso 0.75 1 calc PR A 1
C39 C 0.7339(12) 0.7674(6) 0.7821(5) 0.085(12) Uani 0.75 1 d PD A 1
H39A H 0.6983 0.7177 0.7625 0.127 Uiso 0.75 1 calc PR A 1
H39B H 0.6876 0.7925 0.8077 0.127 Uiso 0.75 1 calc PR A 1
H39C H 0.8098 0.7566 0.8125 0.127 Uiso 0.75 1 calc PR A 1
C40 C 0.6232(7) 0.8450(9) 0.6817(7) 0.085(12) Uani 0.75 1 d PD A 1
H40A H 0.5843 0.7977 0.6590 0.127 Uiso 0.75 1 calc PR A 1
H40B H 0.6273 0.8842 0.6475 0.127 Uiso 0.75 1 calc PR A 1
H40C H 0.5811 0.8670 0.7112 0.127 Uiso 0.75 1 calc PR A 1
C38' C 0.8177(11) 0.8306(10) 0.7985(4) 0.085(12) Uani 0.25 1 d PD A 2
H38D H 0.8861 0.8609 0.8000 0.127 Uiso 0.25 1 calc PR A 2
H38E H 0.8393 0.7779 0.8174 0.127 Uiso 0.25 1 calc PR A 2
H38F H 0.7748 0.8578 0.8252 0.127 Uiso 0.25 1 calc PR A 2
C39' C 0.6359(7) 0.7765(7) 0.7232(8) 0.085(12) Uani 0.25 1 d PD A 2
H39D H 0.5696 0.8111 0.7078 0.127 Uiso 0.25 1 calc PR A 2
H39E H 0.6417 0.7570 0.7688 0.127 Uiso 0.25 1 calc PR A 2
H39F H 0.6276 0.7317 0.6920 0.127 Uiso 0.25 1 calc PR A 2
C40' C 0.7080(14) 0.9068(5) 0.6967(8) 0.085(12) Uani 0.25 1 d PD A 2
H40D H 0.7755 0.9370 0.6959 0.127 Uiso 0.25 1 calc PR A 2
H40E H 0.6697 0.9336 0.7261 0.127 Uiso 0.25 1 calc PR A 2
H40F H 0.6563 0.9031 0.6507 0.127 Uiso 0.25 1 calc PR A 2
Cl3 Cl 0.8262(16) 0.1796(11) 0.4146(7) 0.092(7) Uani 0.25 1 d PD B 1
Cl3' Cl 0.725(3) 0.1986(14) 0.3939(5) 0.092(7) Uani 0.25 1 d PD B 2
Cl4 Cl 0.7697(14) 0.2095(11) 0.5388(5) 0.092(7) Uani 0.50 1 d PD B .
C41 C 0.795(2) 0.2529(9) 0.4669(7) 0.092(7) Uani 0.50 1 d PD . .
H41A H 0.8588 0.2904 0.4812 0.110 Uiso 0.25 1 calc PR B 1
H41B H 0.7266 0.2827 0.4412 0.110 Uiso 0.25 1 calc PR B 1
H41C H 0.7856 0.3106 0.4710 0.110 Uiso 0.25 1 d PR B 2
H41D H 0.8737 0.2395 0.4688 0.110 Uiso 0.25 1 d PR B 2
O3 O 1.003(7) 0.319(6) 0.580(4) 0.05(3) Uani 0.25 1 d P . .
H3A H 0.9894 0.3637 0.6015 0.059 Uiso 0.25 1 d PR . .
H3B H 1.0190 0.3271 0.5389 0.059 Uiso 0.25 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Pd1 N18 170.0(8) . 3_766
N3 Pd1 Cl1 86.7(6) . .
N18 Pd1 Cl1 87.8(7) 3_766 .
N3 Pd1 Cl2 93.5(6) . .
N18 Pd1 Cl2 92.3(7) 3_766 .
Cl1 Pd1 Cl2 178.5(3) . .
C31 O1 H1 126.5 . .
C32 O2 H2 125.8 . .
C31 C1 C30 120(3) . .
C31 C1 C2 117(3) . .
C30 C1 C2 123(2) . .
C1 C2 N3 110(2) . .
C1 C2 H2A 109.6 . .
N3 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
N3 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C4 N3 C2 111(2) . .
C4 N3 Pd1 120.4(16) . .
C2 N3 Pd1 112.2(16) . .
C4 N3 H3 103.7 . .
C2 N3 H3 103.7 . .
Pd1 N3 H3 103.7 . .
C5 C4 C9 121(3) . .
C5 C4 N3 119(3) . .
C9 C4 N3 119(2) . .
C4 C5 C6 120(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C7 C6 C5 119(2) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C8 C7 C6 121(3) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 121(3) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C8 C9 C4 118(2) . .
C8 C9 N10 123(2) . .
C4 C9 N10 119(2) . .
C11 N10 C9 121(2) . .
N10 C11 C12 121(2) . .
N10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C32 C12 C13 119.1(14) . .
C32 C12 C11 121.5(14) . .
C13 C12 C11 119.4(15) . .
C14 C13 C12 122.6(13) . .
C14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
C13 C14 C15 115.5(9) . .
C13 C14 C33 124.6(9) . .
C15 C14 C33 119.9(7) . .
C16 C15 C14 124.4(10) . .
C16 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
C15 C16 C32 117.3(14) . .
C15 C16 C17 123.5(13) . .
C32 C16 C17 118.9(14) . .
C16 C17 N18 109(2) . .
C16 C17 H17A 109.8 . .
N18 C17 H17A 109.8 . .
C16 C17 H17B 109.8 . .
N18 C17 H17B 109.8 . .
H17A C17 H17B 108.2 . .
C19 N18 C17 113(2) . .
C19 N18 Pd1 117.5(17) . 3_766
C17 N18 Pd1 115.0(17) . 3_766
C19 N18 H18 103.1 . .
C17 N18 H18 103.1 . .
Pd1 N18 H18 103.1 3_766 .
C20 C19 C24 122(3) . .
C20 C19 N18 120(3) . .
C24 C19 N18 118(2) . .
C19 C20 C21 119(3) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C22 C21 C20 120(2) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 120(3) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 121(3) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 N25 123(3) . .
C23 C24 C19 118(2) . .
N25 C24 C19 119(2) . .
C26 N25 C24 120(2) . .
N25 C26 C27 123(3) . .
N25 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C31 C27 C28 118(2) . .
C31 C27 C26 122(3) . .
C28 C27 C26 119(2) . .
C27 C28 C29 122(2) . .
C27 C28 H28 118.8 . .
C29 C28 H28 118.8 . .
C30 C29 C28 115.7(17) . .
C30 C29 C37 124.5(13) . .
C28 C29 C37 119.8(13) . .
C1 C30 C29 123(2) . .
C1 C30 H30 118.5 . .
C29 C30 H30 118.5 . .
O1 C31 C1 117(2) . .
O1 C31 C27 122(2) . .
C1 C31 C27 120(3) . .
O2 C32 C16 115.6(14) . .
O2 C32 C12 123.4(13) . .
C16 C32 C12 121.0(15) . .
C14 C33 C34 110.4(7) . .
C14 C33 C36 110.2(7) . .
C34 C33 C36 108.3(7) . .
C14 C33 C35 111.3(9) . .
C34 C33 C35 108.3(7) . .
C36 C33 C35 108.2(8) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C29 C37 C40 111.0(7) . .
C29 C37 C38 110.8(7) . .
C40 C37 C38 108.9(7) . .
C29 C37 C38' 110.8(7) . .
C29 C37 C39' 110.7(7) . .
C38' C37 C39' 108.7(7) . .
C29 C37 C40' 110.1(7) . .
C38' C37 C40' 108.3(7) . .
C39' C37 C40' 108.3(7) . .
C29 C37 C39 109.9(6) . .
C40 C37 C39 108.1(7) . .
C38 C37 C39 108.0(7) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
C37 C38' H38D 109.5 . .
C37 C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
C37 C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C37 C39' H39D 109.5 . .
C37 C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C37 C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C37 C40' H40D 109.5 . .
C37 C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C37 C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
Cl3' C41 Cl4 109.9(9) . .
Cl4 C41 Cl3 110.0(9) . .
Cl4 C41 H41A 109.7 . .
Cl3 C41 H41A 109.7 . .
Cl4 C41 H41B 109.7 . .
Cl3 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
Cl3' C41 H41C 123.4 . .
Cl4 C41 H41C 106.9 . .
Cl3' C41 H41D 98.3 . .
Cl4 C41 H41D 106.2 . .
H41C C41 H41D 110.9 . .
H3A O3 H3B 116.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N3 2.03(2) .
Pd1 N18 2.05(2) 3_766
Pd1 Cl1 2.296(7) .
Pd1 Cl2 2.316(8) .
O1 C31 1.36(3) .
O1 H1 0.9340 .
O2 C32 1.36(2) .
O2 H2 0.9878 .
C1 C31 1.38(4) .
C1 C30 1.38(4) .
C1 C2 1.51(4) .
C2 N3 1.53(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
N3 C4 1.44(4) .
N3 H3 0.9300 .
C4 C5 1.37(4) .
C4 C9 1.40(4) .
C5 C6 1.42(4) .
C5 H5 0.9500 .
C6 C7 1.38(4) .
C6 H6 0.9500 .
C7 C8 1.37(3) .
C7 H7 0.9500 .
C8 C9 1.39(4) .
C8 H8 0.9500 .
C9 N10 1.43(3) .
N10 C11 1.29(3) .
C11 C12 1.47(3) .
C11 H11 0.9500 .
C12 C32 1.392(12) .
C12 C13 1.392(11) .
C13 C14 1.391(10) .
C13 H13 0.9500 .
C14 C15 1.398(14) .
C14 C33 1.503(9) .
C15 C16 1.390(11) .
C15 H15 0.9500 .
C16 C32 1.391(11) .
C16 C17 1.48(3) .
C17 N18 1.51(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
N18 C19 1.48(3) .
N18 Pd1 2.05(2) 3_766
N18 H18 0.9300 .
C19 C20 1.34(4) .
C19 C24 1.42(4) .
C20 C21 1.40(4) .
C20 H20 0.9500 .
C21 C22 1.37(4) .
C21 H21 0.9500 .
C22 C23 1.40(4) .
C22 H22 0.9500 .
C23 C24 1.38(4) .
C23 H23 0.9500 .
C24 N25 1.40(3) .
N25 C26 1.27(4) .
C26 C27 1.47(4) .
C26 H26 0.9500 .
C27 C31 1.40(4) .
C27 C28 1.40(4) .
C28 C29 1.42(3) .
C28 H28 0.9500 .
C29 C30 1.40(3) .
C29 C37 1.501(8) .
C30 H30 0.9500 .
C33 C34 1.542(9) .
C33 C36 1.542(9) .
C33 C35 1.542(10) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C40 1.536(8) .
C37 C38 1.538(8) .
C37 C38' 1.539(8) .
C37 C39' 1.539(9) .
C37 C40' 1.545(8) .
C37 C39 1.549(9) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 0.9800 .
Cl3 C41 1.760(12) .
Cl3 H41D 1.4979 .
Cl3' C41 1.759(12) .
Cl4 C41 1.759(12) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 H41C 0.9900 .
C41 H41D 0.9901 .
O3 H3A 0.9211 .
O3 H3B 0.9379 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 N25 . 0.93 2.12 2.67(4) 117
O1 H1 Cl1 3_766 0.93 2.56 3.26(3) 132
O2 H2 Cl1 . 0.99 2.69 3.39(2) 128
O2 H2 N10 . 0.99 2.00 2.64(4) 120
N3 H3 O1 . 0.93 2.45 3.03(4) 121
N3 H3 N10 . 0.93 2.23 2.80(4) 119
N18 H18 O2 . 0.93 2.45 3.04(4) 121
N18 H18 N25 . 0.93 2.20 2.79(4) 120
O3 H3A O2 . 0.92 2.07 3.00(4) 174
O3 H3B O1 3_766 0.93 2.24 3.17(4) 167
C41 H41A O3 . 0.99 2.32 3.10(5) 137
C26 H26 Cl2 4_676 0.95 2.79 3.61(4) 145
C28 H28 Cl2 4_676 0.95 2.76 3.54(4) 141
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
C31 C1 C2 N3 74(3) . .
C30 C1 C2 N3 -102(3) . .
C1 C2 N3 C4 71(3) . .
C1 C2 N3 Pd1 -151.6(18) . .
N18 Pd1 N3 C4 -147(5) 3_766 .
Cl1 Pd1 N3 C4 -90.8(19) . .
Cl2 Pd1 N3 C4 87.6(19) . .
N18 Pd1 N3 C2 79(6) 3_766 .
Cl1 Pd1 N3 C2 135.8(16) . .
Cl2 Pd1 N3 C2 -45.7(16) . .
C2 N3 C4 C5 78(3) . .
Pd1 N3 C4 C5 -56(3) . .
C2 N3 C4 C9 -98(3) . .
Pd1 N3 C4 C9 128(2) . .
C9 C4 C5 C6 1(4) . .
N3 C4 C5 C6 -175(2) . .
C4 C5 C6 C7 0(4) . .
C5 C6 C7 C8 -1(4) . .
C6 C7 C8 C9 0(5) . .
C7 C8 C9 C4 1(5) . .
C7 C8 C9 N10 -179(3) . .
C5 C4 C9 C8 -2(4) . .
N3 C4 C9 C8 174(3) . .
C5 C4 C9 N10 178(3) . .
N3 C4 C9 N10 -6(4) . .
C8 C9 N10 C11 -37(4) . .
C4 C9 N10 C11 143(3) . .
C9 N10 C11 C12 176(2) . .
N10 C11 C12 C32 -4(4) . .
N10 C11 C12 C13 174(2) . .
C32 C12 C13 C14 0(3) . .
C11 C12 C13 C14 -178.5(19) . .
C12 C13 C14 C15 -1(3) . .
C12 C13 C14 C33 -179.2(15) . .
C13 C14 C15 C16 3(2) . .
C33 C14 C15 C16 -179.4(15) . .
C14 C15 C16 C32 -2(3) . .
C14 C15 C16 C17 172.1(19) . .
C15 C16 C17 N18 -102(2) . .
C32 C16 C17 N18 73(3) . .
C16 C17 N18 C19 71(2) . .
C16 C17 N18 Pd1 -150.7(14) . 3_766
C17 N18 C19 C20 74(3) . .
Pd1 N18 C19 C20 -63(3) 3_766 .
C17 N18 C19 C24 -102(3) . .
Pd1 N18 C19 C24 121(2) 3_766 .
C24 C19 C20 C21 0(4) . .
N18 C19 C20 C21 -176(2) . .
C19 C20 C21 C22 0(4) . .
C20 C21 C22 C23 0(4) . .
C21 C22 C23 C24 0(4) . .
C22 C23 C24 N25 -180(3) . .
C22 C23 C24 C19 -1(4) . .
C20 C19 C24 C23 1(4) . .
N18 C19 C24 C23 177(3) . .
C20 C19 C24 N25 -180(3) . .
N18 C19 C24 N25 -4(4) . .
C23 C24 N25 C26 -36(4) . .
C19 C24 N25 C26 144(3) . .
C24 N25 C26 C27 178(3) . .
N25 C26 C27 C31 -8(4) . .
N25 C26 C27 C28 169(3) . .
C31 C27 C28 C29 -2(4) . .
C26 C27 C28 C29 -179(2) . .
C27 C28 C29 C30 0(3) . .
C27 C28 C29 C37 178(2) . .
C31 C1 C30 C29 -1(4) . .
C2 C1 C30 C29 175(2) . .
C28 C29 C30 C1 1(3) . .
C37 C29 C30 C1 -176(2) . .
C30 C1 C31 O1 177(3) . .
C2 C1 C31 O1 1(4) . .
C30 C1 C31 C27 -1(4) . .
C2 C1 C31 C27 -177(3) . .
C28 C27 C31 O1 -176(3) . .
C26 C27 C31 O1 1(4) . .
C28 C27 C31 C1 3(4) . .
C26 C27 C31 C1 179(3) . .
C15 C16 C32 O2 178.9(19) . .
C17 C16 C32 O2 4(3) . .
C15 C16 C32 C12 0(3) . .
C17 C16 C32 C12 -174(2) . .
C13 C12 C32 O2 -178(2) . .
C11 C12 C32 O2 0(3) . .
C13 C12 C32 C16 1(3) . .
C11 C12 C32 C16 179(2) . .
C13 C14 C33 C34 -127.6(14) . .
C15 C14 C33 C34 54.6(12) . .
C13 C14 C33 C36 112.8(15) . .
C15 C14 C33 C36 -65.0(13) . .
C13 C14 C33 C35 -7.3(16) . .
C15 C14 C33 C35 174.9(11) . .
C30 C29 C37 C40 -1.7(18) . .
C28 C29 C37 C40 -179.0(15) . .
C30 C29 C37 C38 -122.9(16) . .
C28 C29 C37 C38 59.8(16) . .
C30 C29 C37 C38' 178.3(16) . .
C28 C29 C37 C38' 1.0(17) . .
C30 C29 C37 C39' 57.7(17) . .
C28 C29 C37 C39' -119.6(15) . .
C30 C29 C37 C40' -62.0(17) . .
C28 C29 C37 C40' 120.7(16) . .
C30 C29 C37 C39 117.9(16) . .
C28 C29 C37 C39 -59.4(16) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139161747
