#------------------------------------------------------------------------------
#$Date: 2019-11-26 02:53:22 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/24/4132472.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_4132472
loop_
_publ_author_name
'Liu, Wenqi'
'Oliver, Allen G.'
'Smith, Bradley D.'
_publ_section_title
;
 Macrocyclic Receptor for Precious Gold, Platinum, or Palladium
 Coordination Complexes.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6810
_journal_page_last               6813
_journal_paper_doi               10.1021/jacs.8b04155
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C48 H96 N4 O4, 2(C16 H36 N), Cl6 Pd2'
_chemical_formula_sum            'C80 H132 Cl6 N6 O4 Pd2'
_chemical_formula_weight         1667.41
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                102.685(2)
_cell_angle_beta                 95.062(2)
_cell_angle_gamma                112.999(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4123(7)
_cell_length_b                   13.8383(8)
_cell_length_c                   14.9653(9)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.20
_cell_volume                     2082.2(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         1.664
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            orange/bronze
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.061
_refine_diff_density_max         3.695
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0410
_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)+(0.0510P)²+4.8306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8789
_reflns_number_total             10385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b04155_si_008.cif
_cod_data_source_block           nd1807
_cod_database_code               4132472
_shelx_shelxl_version_number     2018/1
_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   0.916
_shelx_estimated_absorpt_t_max   0.960
_diffrn_source_monochromator     'Bruker TRIUMPH curved-graphite'
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 0.38817(2) 0.37586(2) 0.43341(2) 0.01331(6) Uani 1 1 d . .
Cl1 Cl 0.46149(6) 0.46768(5) 0.59241(4) 0.01527(12) Uani 1 1 d . .
Cl2 Cl 0.24520(7) 0.22408(5) 0.46461(4) 0.02095(14) Uani 1 1 d . .
Cl3 Cl 0.32763(7) 0.29522(5) 0.27733(4) 0.02167(14) Uani 1 1 d . .
O1 O 0.5431(3) 0.1712(2) 0.74336(18) 0.0408(7) Uani 1 1 d . .
O2 O 0.0595(2) 0.37799(19) 0.75894(15) 0.0269(5) Uani 1 1 d . .
N1 N 0.5436(2) 0.2784(2) 0.65008(17) 0.0237(5) Uani 1 1 d . .
H1N H 0.505743 0.316051 0.629710 0.028 Uiso 1 1 calc R U
N2 N 0.1509(2) 0.37115(19) 0.63139(15) 0.0173(4) Uani 1 1 d . .
H2N H 0.206113 0.351956 0.603152 0.021 Uiso 1 1 calc R U
C1 C 0.6516(3) 0.2670(3) 0.6090(2) 0.0267(7) Uani 1 1 d . .
H1A H 0.619378 0.193803 0.564016 0.032 Uiso 1 1 calc R U
H1B H 0.718736 0.272578 0.658966 0.032 Uiso 1 1 calc R U
C2 C 0.5020(3) 0.2326(3) 0.7177(2) 0.0226(6) Uani 1 1 d . .
C3 C 0.4062(3) 0.2649(2) 0.76417(19) 0.0184(5) Uani 1 1 d . .
C4 C 0.3160(2) 0.2889(2) 0.71547(18) 0.0150(5) Uani 1 1 d . .
H4 H 0.308787 0.279267 0.650066 0.018 Uiso 1 1 calc R U
C5 C 0.2364(2) 0.3271(2) 0.76367(18) 0.0146(5) Uani 1 1 d . .
C6 C 0.2470(3) 0.3391(2) 0.85946(18) 0.0162(5) Uani 1 1 d . .
H6 H 0.192778 0.365486 0.891851 0.019 Uiso 1 1 calc R U
C7 C 0.3351(3) 0.3134(2) 0.90915(18) 0.0178(5) Uani 1 1 d . .
C8 C 0.4128(3) 0.2749(2) 0.85924(19) 0.0203(5) Uani 1 1 d . .
H8 H 0.471880 0.254911 0.890950 0.024 Uiso 1 1 calc R U
C9 C 0.1405(2) 0.3601(2) 0.71736(18) 0.0154(5) Uani 1 1 d . .
C10 C 0.0738(3) 0.4140(2) 0.58266(19) 0.0193(5) Uani 1 1 d . .
H10A H 0.037488 0.452056 0.628367 0.023 Uiso 1 1 calc R U
H10B H 0.000392 0.352411 0.537018 0.023 Uiso 1 1 calc R U
C11 C 0.1544(2) 0.4931(2) 0.53175(18) 0.0161(5) Uani 1 1 d . .
C12 C 0.1350(3) 0.4626(2) 0.43363(18) 0.0183(5) Uani 1 1 d . .
C13 C 0.2009(3) 0.5409(3) 0.38815(19) 0.0207(6) Uani 1 1 d . .
C14 C 0.2880(3) 0.6463(2) 0.4407(2) 0.0199(5) Uani 1 1 d . .
C15 C 0.3162(3) 0.6732(2) 0.5382(2) 0.0188(5) Uani 1 1 d . .
C16 C 0.2469(2) 0.5966(2) 0.58410(18) 0.0159(5) Uani 1 1 d . .
C17 C 0.3425(3) 0.3215(2) 1.01361(18) 0.0201(5) Uani 1 1 d . .
C18 C 0.2608(3) 0.2075(3) 1.0222(2) 0.0308(7) Uani 1 1 d . .
H18A H 0.295817 0.156655 0.993028 0.046 Uiso 1 1 calc R U
H18B H 0.170929 0.182716 0.990774 0.046 Uiso 1 1 calc R U
H18C H 0.263325 0.209987 1.088327 0.046 Uiso 1 1 calc R U
C19 C 0.4825(3) 0.3599(3) 1.0644(2) 0.0376(8) Uani 1 1 d . .
H19A H 0.515842 0.306488 1.038688 0.056 Uiso 1 1 calc R U
H19B H 0.484111 0.366854 1.131157 0.056 Uiso 1 1 calc R U
H19C H 0.536875 0.430931 1.055833 0.056 Uiso 1 1 calc R U
C20 C 0.2896(5) 0.4008(4) 1.0624(2) 0.0449(10) Uani 1 1 d . .
H20A H 0.197699 0.374430 1.035016 0.067 Uiso 1 1 calc R U
H20B H 0.338351 0.473296 1.054155 0.067 Uiso 1 1 calc R U
H20C H 0.298952 0.405522 1.129098 0.067 Uiso 1 1 calc R U
C21 C 0.0424(3) 0.3487(3) 0.3763(2) 0.0273(6) Uani 1 1 d . .
H21A H 0.037005 0.296841 0.412740 0.041 Uiso 1 1 calc R U
H21B H 0.074018 0.328889 0.319293 0.041 Uiso 1 1 calc R U
H21C H -0.043732 0.346481 0.359499 0.041 Uiso 1 1 calc R U
C22 C 0.1760(3) 0.5100(3) 0.2825(2) 0.0305(7) Uani 1 1 d . .
H22A H 0.188822 0.443685 0.258771 0.046 Uiso 1 1 calc R U
H22B H 0.236295 0.569723 0.261724 0.046 Uiso 1 1 calc R U
H22C H 0.086578 0.496462 0.258622 0.046 Uiso 1 1 calc R U
C23 C 0.4211(3) 0.7829(3) 0.5954(2) 0.0275(6) Uani 1 1 d . .
H23A H 0.483846 0.812729 0.556924 0.041 Uiso 1 1 calc R U
H23B H 0.465456 0.773534 0.649742 0.041 Uiso 1 1 calc R U
H23C H 0.381745 0.833307 0.616366 0.041 Uiso 1 1 calc R U
C24 C 0.2746(3) 0.6279(3) 0.68965(19) 0.0222(6) Uani 1 1 d . .
H24A H 0.203267 0.577264 0.711389 0.033 Uiso 1 1 calc R U
H24B H 0.282734 0.702456 0.714043 0.033 Uiso 1 1 calc R U
H24C H 0.355716 0.624220 0.711918 0.033 Uiso 1 1 calc R U
N3 N 0.1809(2) 0.92857(18) 0.21947(16) 0.0185(5) Uani 1 1 d . .
C25 C 0.2382(4) 0.9669(3) 0.3239(2) 0.0327(7) Uani 1 1 d . .
H25A H 0.323623 0.963928 0.331793 0.039 Uiso 1 1 calc R U
H25B H 0.253912 1.044490 0.347231 0.039 Uiso 1 1 calc R U
C26 C 0.1601(5) 0.9056(3) 0.3844(3) 0.0460(10) Uani 1 1 d . .
H26A H 0.145882 0.828121 0.364917 0.055 Uiso 1 1 calc R U
H26B H 0.074582 0.908646 0.379672 0.055 Uiso 1 1 calc R U
C27 C 0.2401(5) 0.9622(4) 0.4881(3) 0.0549(11) Uani 1 1 d . .
H27A H 0.326575 0.961270 0.490639 0.066 Uiso 1 1 calc R U
H27B H 0.253166 1.039481 0.506115 0.066 Uiso 1 1 calc R U
C28 C 0.1761(6) 0.9088(6) 0.5547(4) 0.0796(18) Uani 1 1 d . .
H28A H 0.222385 0.952901 0.618265 0.119 Uiso 1 1 calc R U
H28B H 0.176139 0.836402 0.543832 0.119 Uiso 1 1 calc R U
H28C H 0.086394 0.901154 0.547079 0.119 Uiso 1 1 calc R U
C29 C 0.1717(3) 0.8146(2) 0.1802(2) 0.0259(6) Uani 1 1 d . .
H29A H 0.256865 0.814916 0.200255 0.031 Uiso 1 1 calc R U
H29B H 0.107570 0.764251 0.208157 0.031 Uiso 1 1 calc R U
C30 C 0.1337(3) 0.7697(2) 0.0755(2) 0.0287(7) Uani 1 1 d . .
H30A H 0.189505 0.823953 0.046267 0.034 Uiso 1 1 calc R U
H30B H 0.042687 0.756952 0.055273 0.034 Uiso 1 1 calc R U
C31 C 0.1474(4) 0.6640(3) 0.0431(3) 0.0439(9) Uani 1 1 d . .
H31A H 0.238064 0.677264 0.065495 0.053 Uiso 1 1 calc R U
H31B H 0.090726 0.610309 0.072438 0.053 Uiso 1 1 calc R U
C32 C 0.1140(5) 0.6154(3) -0.0600(3) 0.0542(12) Uani 1 1 d . .
H32A H 0.127903 0.548556 -0.075325 0.081 Uiso 1 1 calc R U
H32B H 0.169292 0.667800 -0.089914 0.081 Uiso 1 1 calc R U
H32C H 0.022765 0.597702 -0.082567 0.081 Uiso 1 1 calc R U
C33 C 0.2731(3) 1.0095(2) 0.1756(2) 0.0233(6) Uani 1 1 d . .
H33A H 0.229678 0.996201 0.110966 0.028 Uiso 1 1 calc R U
H33B H 0.288023 1.084135 0.210693 0.028 Uiso 1 1 calc R U
C34 C 0.4042(3) 1.0064(3) 0.1721(3) 0.0311(7) Uani 1 1 d . .
H34A H 0.448027 1.017226 0.235951 0.037 Uiso 1 1 calc R U
H34B H 0.391499 0.933828 0.133456 0.037 Uiso 1 1 calc R U
C35 C 0.4887(3) 1.0940(3) 0.1316(3) 0.0357(8) Uani 1 1 d . .
H35A H 0.499294 1.166187 0.169545 0.043 Uiso 1 1 calc R U
H35B H 0.444979 1.082172 0.067432 0.043 Uiso 1 1 calc R U
C36 C 0.6218(4) 1.0948(4) 0.1287(4) 0.0549(12) Uani 1 1 d . .
H36A H 0.672645 1.152474 0.101577 0.082 Uiso 1 1 calc R U
H36B H 0.612026 1.023846 0.090348 0.082 Uiso 1 1 calc R U
H36C H 0.666579 1.108470 0.192197 0.082 Uiso 1 1 calc R U
C37 C 0.0482(3) 0.9287(3) 0.2003(2) 0.0264(6) Uani 1 1 d . .
H37A H 0.023700 0.917467 0.132453 0.032 Uiso 1 1 calc R U
H37B H -0.015460 0.865383 0.216473 0.032 Uiso 1 1 calc R U
C38 C 0.0361(3) 1.0307(3) 0.2519(2) 0.0288(6) Uani 1 1 d . .
H38A H 0.116054 1.095690 0.254406 0.035 Uiso 1 1 calc R U
H38B H 0.027963 1.028578 0.316802 0.035 Uiso 1 1 calc R U
C39 C -0.0811(3) 1.0416(3) 0.2051(2) 0.0301(7) Uani 1 1 d . .
H39A H -0.156392 0.969265 0.186057 0.036 Uiso 1 1 calc R U
H39B H -0.103409 1.091956 0.250879 0.036 Uiso 1 1 calc R U
C40 C -0.0565(4) 1.0841(3) 0.1197(3) 0.0372(8) Uani 1 1 d . .
H40A H -0.135221 1.086860 0.090964 0.056 Uiso 1 1 calc R U
H40B H -0.032838 1.035251 0.074590 0.056 Uiso 1 1 calc R U
H40C H 0.014558 1.157626 0.138769 0.056 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'
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
Cl3 Pd1 Cl2 91.87(3) . .
Cl3 Pd1 Cl1 90.23(2) . 2_666
Cl2 Pd1 Cl1 177.71(2) . 2_666
Cl3 Pd1 Cl1 176.43(2) . .
Cl2 Pd1 Cl1 91.62(2) . .
Cl1 Pd1 Cl1 86.27(2) 2_666 .
Pd1 Cl1 Pd1 93.73(2) 2_666 .
C2 N1 C1 121.2(2) . .
C2 N1 H1N 119.4 . .
C1 N1 H1N 119.4 . .
C9 N2 C10 122.4(2) . .
C9 N2 H2N 118.8 . .
C10 N2 H2N 118.8 . .
N1 C1 C14 112.0(2) . 2_666
N1 C1 H1A 109.2 . .
C14 C1 H1A 109.2 2_666 .
N1 C1 H1B 109.2 . .
C14 C1 H1B 109.2 2_666 .
H1A C1 H1B 107.9 . .
O1 C2 N1 122.4(3) . .
O1 C2 C3 121.7(2) . .
N1 C2 C3 115.9(2) . .
C8 C3 C4 120.0(2) . .
C8 C3 C2 118.1(2) . .
C4 C3 C2 121.8(2) . .
C3 C4 C5 119.4(2) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 119.5(2) . .
C6 C5 C9 117.5(2) . .
C4 C5 C9 122.9(2) . .
C5 C6 C7 121.9(2) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C8 C7 C6 117.4(2) . .
C8 C7 C17 120.6(2) . .
C6 C7 C17 122.0(2) . .
C3 C8 C7 121.7(2) . .
C3 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
O2 C9 N2 122.7(2) . .
O2 C9 C5 120.5(2) . .
N2 C9 C5 116.8(2) . .
N2 C10 C11 111.9(2) . .
N2 C10 H10A 109.2 . .
C11 C10 H10A 109.2 . .
N2 C10 H10B 109.2 . .
C11 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C16 C11 C12 120.6(2) . .
C16 C11 C10 119.0(2) . .
C12 C11 C10 120.4(3) . .
C13 C12 C11 119.1(3) . .
C13 C12 C21 119.5(2) . .
C11 C12 C21 121.4(3) . .
C14 C13 C12 119.9(2) . .
C14 C13 C22 120.7(3) . .
C12 C13 C22 119.3(3) . .
C15 C14 C13 120.7(3) . .
C15 C14 C1 119.9(3) . 2_666
C13 C14 C1 119.3(3) . 2_666
C14 C15 C16 119.4(3) . .
C14 C15 C23 121.2(3) . .
C16 C15 C23 119.4(3) . .
C11 C16 C15 119.8(2) . .
C11 C16 C24 121.2(2) . .
C15 C16 C24 119.1(3) . .
C18 C17 C20 108.9(3) . .
C18 C17 C7 107.5(2) . .
C20 C17 C7 112.1(2) . .
C18 C17 C19 108.9(3) . .
C20 C17 C19 107.7(3) . .
C7 C17 C19 111.6(2) . .
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 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C12 C21 H21A 109.5 . .
C12 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C12 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C13 C22 H22A 109.5 . .
C13 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C13 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C15 C23 H23A 109.5 . .
C15 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C15 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C16 C24 H24A 109.5 . .
C16 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C16 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C29 N3 C37 110.0(2) . .
C29 N3 C33 111.1(2) . .
C37 N3 C33 108.5(2) . .
C29 N3 C25 108.7(2) . .
C37 N3 C25 111.9(2) . .
C33 N3 C25 106.6(2) . .
C26 C25 N3 117.1(3) . .
C26 C25 H25A 108.0 . .
N3 C25 H25A 108.0 . .
C26 C25 H25B 108.0 . .
N3 C25 H25B 108.0 . .
H25A C25 H25B 107.3 . .
C25 C26 C27 106.9(4) . .
C25 C26 H26A 110.3 . .
C27 C26 H26A 110.3 . .
C25 C26 H26B 110.3 . .
C27 C26 H26B 110.3 . .
H26A C26 H26B 108.6 . .
C28 C27 C26 112.8(5) . .
C28 C27 H27A 109.0 . .
C26 C27 H27A 109.0 . .
C28 C27 H27B 109.0 . .
C26 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 N3 115.8(2) . .
C30 C29 H29A 108.3 . .
N3 C29 H29A 108.3 . .
C30 C29 H29B 108.3 . .
N3 C29 H29B 108.3 . .
H29A C29 H29B 107.4 . .
C29 C30 C31 111.3(3) . .
C29 C30 H30A 109.4 . .
C31 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
C31 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C32 C31 C30 114.5(4) . .
C32 C31 H31A 108.6 . .
C30 C31 H31A 108.6 . .
C32 C31 H31B 108.6 . .
C30 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 N3 116.2(2) . .
C34 C33 H33A 108.2 . .
N3 C33 H33A 108.2 . .
C34 C33 H33B 108.2 . .
N3 C33 H33B 108.2 . .
H33A C33 H33B 107.4 . .
C35 C34 C33 111.0(3) . .
C35 C34 H34A 109.4 . .
C33 C34 H34A 109.4 . .
C35 C34 H34B 109.4 . .
C33 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C34 C35 C36 112.5(3) . .
C34 C35 H35A 109.1 . .
C36 C35 H35A 109.1 . .
C34 C35 H35B 109.1 . .
C36 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 N3 116.1(2) . .
C38 C37 H37A 108.3 . .
N3 C37 H37A 108.3 . .
C38 C37 H37B 108.3 . .
N3 C37 H37B 108.3 . .
H37A C37 H37B 107.4 . .
C37 C38 C39 112.2(3) . .
C37 C38 H38A 109.2 . .
C39 C38 H38A 109.2 . .
C37 C38 H38B 109.2 . .
C39 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
C40 C39 C38 112.6(3) . .
C40 C39 H39A 109.1 . .
C38 C39 H39A 109.1 . .
C40 C39 H39B 109.1 . .
C38 C39 H39B 109.1 . .
H39A C39 H39B 107.8 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Cl3 2.2686(7) .
Pd1 Cl2 2.2758(7) .
Pd1 Cl1 2.3157(6) 2_666
Pd1 Cl1 2.3382(6) .
O1 C2 1.230(3) .
O2 C9 1.232(3) .
N1 C2 1.335(3) .
N1 C1 1.471(3) .
N1 H1N 0.8800 .
N2 C9 1.339(3) .
N2 C10 1.463(3) .
N2 H2N 0.8800 .
C1 C14 1.517(4) 2_666
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.503(4) .
C3 C8 1.391(4) .
C3 C4 1.393(4) .
C4 C5 1.397(3) .
C4 H4 0.9500 .
C5 C6 1.395(3) .
C5 C9 1.510(4) .
C6 C7 1.398(4) .
C6 H6 0.9500 .
C7 C8 1.393(4) .
C7 C17 1.535(4) .
C8 H8 0.9500 .
C10 C11 1.526(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C16 1.400(4) .
C11 C12 1.407(4) .
C12 C13 1.407(4) .
C12 C21 1.511(4) .
C13 C14 1.400(4) .
C13 C22 1.514(4) .
C14 C15 1.399(4) .
C15 C16 1.408(4) .
C15 C23 1.516(4) .
C16 C24 1.512(4) .
C17 C18 1.528(4) .
C17 C20 1.532(5) .
C17 C19 1.535(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
N3 C29 1.515(4) .
N3 C37 1.517(4) .
N3 C33 1.523(4) .
N3 C25 1.528(4) .
C25 C26 1.490(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.586(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.450(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.507(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.510(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.490(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.518(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.510(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.519(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.517(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.530(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.524(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N Cl1 0.88 2.50 3.355(2) 163.3 . yes
N2 H2N Cl1 0.88 2.76 3.420(2) 132.5 . yes
N2 H2N Cl2 0.88 2.61 3.389(2) 148.5 . yes
C25 H25B Cl2 0.99 2.75 3.683(3) 156.6 1_565 yes
C29 H29A O1 0.99 2.28 3.269(4) 175.0 2_666 yes
C29 H29B O2 0.99 2.33 3.300(4) 167.7 2_566 yes
C33 H33B Cl3 0.99 2.71 3.688(3) 170.0 1_565 yes
C38 H38A Cl3 0.99 2.79 3.776(3) 172.3 1_565 yes
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
C2 N1 C1 C14 -160.6(3) . 2_666
C1 N1 C2 O1 -6.6(5) . .
C1 N1 C2 C3 170.6(3) . .
O1 C2 C3 C8 32.8(5) . .
N1 C2 C3 C8 -144.4(3) . .
O1 C2 C3 C4 -149.9(3) . .
N1 C2 C3 C4 33.0(4) . .
C8 C3 C4 C5 2.6(4) . .
C2 C3 C4 C5 -174.8(3) . .
C3 C4 C5 C6 -1.0(4) . .
C3 C4 C5 C9 177.0(2) . .
C4 C5 C6 C7 -0.3(4) . .
C9 C5 C6 C7 -178.4(2) . .
C5 C6 C7 C8 0.0(4) . .
C5 C6 C7 C17 -177.1(2) . .
C4 C3 C8 C7 -3.0(4) . .
C2 C3 C8 C7 174.4(3) . .
C6 C7 C8 C3 1.7(4) . .
C17 C7 C8 C3 178.8(3) . .
C10 N2 C9 O2 5.1(4) . .
C10 N2 C9 C5 -173.2(2) . .
C6 C5 C9 O2 -12.6(4) . .
C4 C5 C9 O2 169.3(3) . .
C6 C5 C9 N2 165.8(2) . .
C4 C5 C9 N2 -12.3(4) . .
C9 N2 C10 C11 138.1(3) . .
N2 C10 C11 C16 -71.9(3) . .
N2 C10 C11 C12 108.8(3) . .
C16 C11 C12 C13 -5.9(4) . .
C10 C11 C12 C13 173.5(2) . .
C16 C11 C12 C21 175.7(2) . .
C10 C11 C12 C21 -5.0(4) . .
C11 C12 C13 C14 2.2(4) . .
C21 C12 C13 C14 -179.3(2) . .
C11 C12 C13 C22 -177.4(2) . .
C21 C12 C13 C22 1.1(4) . .
C12 C13 C14 C15 3.8(4) . .
C22 C13 C14 C15 -176.6(2) . .
C12 C13 C14 C1 -174.1(2) . 2_666
C22 C13 C14 C1 5.5(4) . 2_666
C13 C14 C15 C16 -6.1(4) . .
C1 C14 C15 C16 171.7(2) 2_666 .
C13 C14 C15 C23 173.1(2) . .
C1 C14 C15 C23 -9.0(4) 2_666 .
C12 C11 C16 C15 3.5(4) . .
C10 C11 C16 C15 -175.8(2) . .
C12 C11 C16 C24 -176.2(2) . .
C10 C11 C16 C24 4.4(4) . .
C14 C15 C16 C11 2.5(4) . .
C23 C15 C16 C11 -176.8(2) . .
C14 C15 C16 C24 -177.8(2) . .
C23 C15 C16 C24 2.9(4) . .
C8 C7 C17 C18 -80.8(3) . .
C6 C7 C17 C18 96.2(3) . .
C8 C7 C17 C20 159.6(3) . .
C6 C7 C17 C20 -23.4(4) . .
C8 C7 C17 C19 38.6(4) . .
C6 C7 C17 C19 -144.4(3) . .
C29 N3 C25 C26 -64.8(4) . .
C37 N3 C25 C26 57.0(4) . .
C33 N3 C25 C26 175.4(3) . .
N3 C25 C26 C27 -179.5(3) . .
C25 C26 C27 C28 -178.7(4) . .
C37 N3 C29 C30 64.9(3) . .
C33 N3 C29 C30 -55.2(3) . .
C25 N3 C29 C30 -172.2(3) . .
N3 C29 C30 C31 171.3(3) . .
C29 C30 C31 C32 -178.9(3) . .
C29 N3 C33 C34 -48.3(3) . .
C37 N3 C33 C34 -169.4(3) . .
C25 N3 C33 C34 69.9(3) . .
N3 C33 C34 C35 -177.2(3) . .
C33 C34 C35 C36 178.9(3) . .
C29 N3 C37 C38 168.0(3) . .
C33 N3 C37 C38 -70.2(3) . .
C25 N3 C37 C38 47.1(3) . .
N3 C37 C38 C39 160.0(3) . .
C37 C38 C39 C40 -78.6(4) . .
