#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:58:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180325 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/39/7153932.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_7153932
loop_
_publ_author_name
'Lesieur, Mathieu'
'Slawin, Alexandra M. Z.'
'Cazin, Catherine S. J.'
_publ_section_title
;
 [Pd(μ-Cl)Cl(IPr*)]2: a highly hindered pre-catalyst for the synthesis of
 tetra-ortho-substituted biaryls via Grignard reagent cross-coupling.
;
_journal_issue                   30
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5586
_journal_page_last               5589
_journal_paper_doi               10.1039/c4ob01269k
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C138 H112 Cl4 N4 Pd2'
_chemical_formula_sum            'C138 H112 Cl4 N4 Pd2'
_chemical_formula_weight         2181.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.300(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   42.672(17)
_cell_length_b                   14.426(6)
_cell_length_c                   25.267(10)
_cell_measurement_reflns_used    20191
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.50
_cell_volume                     14588(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2225
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71864
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4512.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.710
_refine_diff_density_min         -1.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13441
_refine_ls_number_restraints     66
_refine_ls_R_factor_gt           0.2385
_refine_ls_shift/su_max          0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.5675
_reflns_number_gt                11863
_reflns_number_total             13441
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4ob01269k2.cif
_cod_data_source_block           8
_cod_depositor_comments          'Adding full bibliography for 7153932.cif.'
_cod_original_cell_volume        14587(10)
_cod_database_code               7153932
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.04197(2) 0.33835(7) 0.27657(4) 0.0401(5) Uani 1.0 8 d .
Cl1 Cl -0.00004(9) 0.3129(3) 0.18601(13) 0.0432(8) Uani 1.0 8 d .
Cl2 Cl 0.08203(9) 0.3660(3) 0.23746(15) 0.0483(9) Uani 1.0 8 d .
N2 N 0.0844(3) 0.2702(9) 0.3871(5) 0.046(3) Uani 1.0 8 d .
N5 N 0.0953(3) 0.4133(8) 0.3801(5) 0.040(3) Uani 1.0 8 d .
C1 C 0.0763(4) 0.3437(10) 0.3527(6) 0.044(3) Uani 1.0 8 d .
C3 C 0.1101(4) 0.2889(11) 0.4368(6) 0.056(4) Uani 1.0 8 d .
C4 C 0.1158(4) 0.3805(13) 0.4320(7) 0.062(5) Uani 1.0 8 d .
C6 C 0.0675(3) 0.1802(10) 0.3741(6) 0.041(3) Uani 1.0 8 d .
C7 C 0.0718(4) 0.1190(9) 0.3336(6) 0.044(3) Uani 1.0 8 d .
C8 C 0.0525(4) 0.0401(11) 0.3175(6) 0.057(4) Uani 1.0 8 d .
C9 C 0.0303(4) 0.0137(10) 0.3475(7) 0.051(4) Uani 1.0 8 d .
C10 C 0.0278(4) 0.0722(9) 0.3891(5) 0.042(3) Uani 1.0 8 d .
C11 C 0.0465(4) 0.1545(9) 0.4054(6) 0.046(4) Uani 1.0 8 d .
C12 C 0.0973(4) 0.1427(12) 0.3043(7) 0.053(4) Uani 1.0 8 d .
C13 C 0.1318(5) 0.1344(14) 0.3444(11) 0.079(7) Uani 1.0 8 d .
C14 C 0.1412(7) 0.092(2) 0.3917(14) 0.134(13) Uani 1.0 8 d .
C15 C 0.1711(8) 0.070(3) 0.4419(15) 0.146(11) Uani 1.0 8 d .
C16 C 0.1926(8) 0.110(3) 0.4264(14) 0.125(9) Uani 1.0 8 d .
C17 C 0.1967(8) 0.152(2) 0.3856(13) 0.116(9) Uani 1.0 8 d .
C18 C 0.1594(6) 0.1760(19) 0.3298(15) 0.128(12) Uani 1.0 8 d .
C19 C 0.0910(4) 0.0862(10) 0.2518(6) 0.042(3) Uani 1.0 8 d .
C20 C 0.0693(4) 0.1113(12) 0.2014(6) 0.058(4) Uani 1.0 8 d .
C21 C 0.0616(4) 0.0581(10) 0.1535(6) 0.048(4) Uani 1.0 8 d .
C22 C 0.0788(5) -0.0223(12) 0.1559(7) 0.068(5) Uani 1.0 8 d .
C23 C 0.1017(4) -0.0520(11) 0.2066(7) 0.057(4) Uani 1.0 8 d .
C24 C 0.1078(4) 0.0023(10) 0.2528(7) 0.053(4) Uani 1.0 8 d .
C25 C 0.0109(5) -0.0712(10) 0.3330(7) 0.064(5) Uani 1.0 8 d .
C26 C 0.0465(4) 0.2116(9) 0.4558(5) 0.044(4) Uani 1.0 8 d .
C27 C 0.0109(4) 0.2028(10) 0.4648(7) 0.054(4) Uani 1.0 8 d .
C28 C 0.0067(5) 0.1341(10) 0.5012(7) 0.055(4) Uani 1.0 8 d .
C29 C -0.0241(5) 0.1257(13) 0.5044(6) 0.058(4) Uani 1.0 8 d .
C30 C -0.0496(5) 0.1802(13) 0.4780(9) 0.074(6) Uani 1.0 8 d .
C31 C -0.0455(5) 0.2524(11) 0.4420(6) 0.060(4) Uani 1.0 8 d .
C32 C -0.0140(4) 0.2563(12) 0.4386(6) 0.052(4) Uani 1.0 8 d .
C33 C 0.0748(4) 0.1848(13) 0.5091(6) 0.060(4) Uani 1.0 8 d .
C34 C 0.0854(5) 0.2463(13) 0.5525(7) 0.062(5) Uani 1.0 8 d .
C35 C 0.1131(5) 0.2243(16) 0.5976(8) 0.075(6) Uani 1.0 8 d .
C36 C 0.1314(4) 0.1500(12) 0.6051(7) 0.056(4) Uani 1.0 8 d .
C37 C 0.1207(5) 0.0837(16) 0.5608(8) 0.083(7) Uani 1.0 8 d .
C38 C 0.0926(5) 0.1036(12) 0.5139(6) 0.061(5) Uani 1.0 8 d .
C39 C 0.0942(4) 0.5093(11) 0.3624(7) 0.050(4) Uani 1.0 8 d .
C40 C 0.0698(4) 0.5674(10) 0.3674(6) 0.044(3) Uani 1.0 8 d .
C41 C 0.0669(5) 0.6580(11) 0.3513(8) 0.065(5) Uani 1.0 8 d .
C42 C 0.0929(4) 0.6932(11) 0.3311(6) 0.051(4) Uani 1.0 8 d .
C43 C 0.1172(5) 0.6356(12) 0.3285(8) 0.064(5) Uani 1.0 8 d .
C44 C 0.1199(4) 0.5409(11) 0.3443(7) 0.054(4) Uani 1.0 8 d .
C45 C 0.0421(4) 0.5304(10) 0.3931(6) 0.048(4) Uani 1.0 8 d .
C46 C 0.0118(4) 0.5825(9) 0.3740(6) 0.043(3) Uani 1.0 8 d .
C47 C -0.0150(6) 0.5584(13) 0.3226(8) 0.082(6) Uani 1.0 8 d .
C48 C -0.0439(4) 0.6053(11) 0.3044(7) 0.059(4) Uani 1.0 8 d .
C49 C -0.0493(5) 0.6795(11) 0.3314(8) 0.063(5) Uani 1.0 8 d .
C50 C -0.0247(4) 0.7101(10) 0.3794(7) 0.054(4) Uani 1.0 8 d .
C51 C 0.0059(4) 0.6595(11) 0.4010(7) 0.054(4) Uani 1.0 8 d .
C52 C 0.0598(4) 0.5299(13) 0.4595(7) 0.058(4) Uani 1.0 8 d .
C53 C 0.0411(4) 0.4868(12) 0.4890(8) 0.061(4) Uani 1.0 8 d .
C54 C 0.0536(5) 0.4865(12) 0.5471(8) 0.061(4) Uani 1.0 8 d .
C55 C 0.0842(6) 0.5198(14) 0.5785(9) 0.085(7) Uani 1.0 8 d .
C56 C 0.1023(5) 0.5593(11) 0.5484(8) 0.064(5) Uani 1.0 8 d .
C57 C 0.0896(4) 0.5634(9) 0.4897(6) 0.045(3) Uani 1.0 8 d .
C58 C 0.0920(5) 0.7964(16) 0.3139(9) 0.078(5) Uani 1.0 8 d .
C59 C 0.1475(4) 0.4843(11) 0.3439(8) 0.061(5) Uani 1.0 8 d .
C60 C 0.1740(5) 0.4785(15) 0.4055(9) 0.076(6) Uani 1.0 8 d .
C61 C 0.1792(7) 0.5521(16) 0.4392(10) 0.122(11) Uani 1.0 8 d .
C62 C 0.2019(9) 0.535(4) 0.4966(17) 0.160(12) Uani 1.0 8 d .
C63 C 0.2156(9) 0.441(4) 0.5117(19) 0.163(13) Uani 1.0 8 d .
C64 C 0.2106(6) 0.379(3) 0.4738(12) 0.119(10) Uani 1.0 8 d .
C65 C 0.1922(4) 0.3974(16) 0.4239(10) 0.085(7) Uani 1.0 8 d .
C66 C 0.1651(5) 0.5173(12) 0.3012(10) 0.074(5) Uani 1.0 8 d .
C67 C 0.1993(6) 0.533(2) 0.3185(13) 0.116(9) Uani 1.0 8 d .
C68 C 0.2140(9) 0.565(3) 0.2887(16) 0.143(11) Uani 1.0 8 d .
C69 C 0.1963(8) 0.569(2) 0.2272(16) 0.142(13) Uani 1.0 8 d .
C70 C 0.1616(6) 0.5447(17) 0.2075(11) 0.091(7) Uani 1.0 8 d .
C71 C 0.1494(6) 0.5172(18) 0.2478(12) 0.105(8) Uani 1.0 8 d .
H3 H 0.1212 0.2478 0.4669 0.0674 Uiso 1.0 8 calc R
H4 H 0.1315 0.4168 0.4602 0.0744 Uiso 1.0 8 calc R
H8 H 0.0538 0.0033 0.2871 0.0681 Uiso 1.0 8 calc R
H10 H 0.0126 0.0561 0.4077 0.0506 Uiso 1.0 8 calc R
H12 H 0.0938 0.2092 0.2925 0.0642 Uiso 1.0 8 calc R
H14 H 0.1222 0.0650 0.3968 0.1614 Uiso 1.0 8 calc R
H15 H 0.1733 0.0360 0.4752 0.1756 Uiso 1.0 8 calc R
H16 H 0.2134 0.1078 0.4567 0.1503 Uiso 1.0 8 calc R
H17 H 0.2181 0.1689 0.3850 0.1396 Uiso 1.0 8 calc R
H18 H 0.1574 0.2097 0.2964 0.1534 Uiso 1.0 8 calc R
H20 H 0.0585 0.1697 0.1986 0.0691 Uiso 1.0 8 calc R
H21 H 0.0446 0.0769 0.1196 0.0573 Uiso 1.0 8 calc R
H22 H 0.0750 -0.0580 0.1226 0.0819 Uiso 1.0 8 calc R
H23 H 0.1129 -0.1095 0.2090 0.0690 Uiso 1.0 8 calc R
H24 H 0.1241 -0.0171 0.2873 0.0631 Uiso 1.0 8 calc R
H25A H -0.0130 -0.0563 0.3209 0.0774 Uiso 1.0 8 calc R
H25B H 0.0169 -0.1119 0.3661 0.0774 Uiso 1.0 8 calc R
H25C H 0.0157 -0.1027 0.3023 0.0774 Uiso 1.0 8 calc R
H26 H 0.0497 0.2780 0.4475 0.0532 Uiso 1.0 8 calc R
H28 H 0.0246 0.0955 0.5226 0.0659 Uiso 1.0 8 calc R
H29 H -0.0277 0.0772 0.5272 0.0698 Uiso 1.0 8 calc R
H30 H -0.0705 0.1715 0.4828 0.0889 Uiso 1.0 8 calc R
H31 H -0.0630 0.2938 0.4223 0.0716 Uiso 1.0 8 calc R
H32 H -0.0102 0.3026 0.4148 0.0628 Uiso 1.0 8 calc R
H34 H 0.0739 0.3031 0.5515 0.0750 Uiso 1.0 8 calc R
H35 H 0.1198 0.2687 0.6272 0.0896 Uiso 1.0 8 calc R
H36 H 0.1505 0.1406 0.6380 0.0677 Uiso 1.0 8 calc R
H37 H 0.1325 0.0271 0.5631 0.0994 Uiso 1.0 8 calc R
H38 H 0.0855 0.0597 0.4841 0.0733 Uiso 1.0 8 calc R
H41 H 0.0491 0.6960 0.3530 0.0784 Uiso 1.0 8 calc R
H43 H 0.1336 0.6603 0.3150 0.0773 Uiso 1.0 8 calc R
H45 H 0.0367 0.4648 0.3805 0.0573 Uiso 1.0 8 calc R
H47 H -0.0120 0.5076 0.3008 0.0979 Uiso 1.0 8 calc R
H48 H -0.0611 0.5849 0.2712 0.0710 Uiso 1.0 8 calc R
H49 H -0.0701 0.7111 0.3175 0.0757 Uiso 1.0 8 calc R
H50 H -0.0279 0.7644 0.3981 0.0648 Uiso 1.0 8 calc R
H51 H 0.0226 0.6796 0.4349 0.0651 Uiso 1.0 8 calc R
H53 H 0.0203 0.4584 0.4691 0.0735 Uiso 1.0 8 calc R
H54 H 0.0400 0.4615 0.5665 0.0737 Uiso 1.0 8 calc R
H55 H 0.0926 0.5160 0.6185 0.1023 Uiso 1.0 8 calc R
H56 H 0.1239 0.5841 0.5682 0.0768 Uiso 1.0 8 calc R
H57 H 0.1027 0.5914 0.4705 0.0541 Uiso 1.0 8 calc R
H58A H 0.0905 0.8008 0.2745 0.0941 Uiso 1.0 8 calc R
H58B H 0.1123 0.8275 0.3381 0.0941 Uiso 1.0 8 calc R
H58C H 0.0724 0.8263 0.3184 0.0941 Uiso 1.0 8 calc R
H59 H 0.1388 0.4202 0.3327 0.0732 Uiso 1.0 8 calc R
H61 H 0.1690 0.6106 0.4269 0.1465 Uiso 1.0 8 calc R
H62 H 0.2077 0.5836 0.5237 0.1915 Uiso 1.0 8 calc R
H63 H 0.2283 0.4271 0.5498 0.1962 Uiso 1.0 8 calc R
H64 H 0.2206 0.3192 0.4830 0.1424 Uiso 1.0 8 calc R
H65 H 0.1905 0.3515 0.3961 0.1021 Uiso 1.0 8 calc R
H67 H 0.2123 0.5181 0.3563 0.1388 Uiso 1.0 8 calc R
H68 H 0.2364 0.5869 0.3049 0.1718 Uiso 1.0 8 calc R
H69 H 0.2073 0.5876 0.2020 0.1707 Uiso 1.0 8 calc R
H70 H 0.1480 0.5475 0.1687 0.1093 Uiso 1.0 8 calc R
H71 H 0.1270 0.4956 0.2352 0.1264 Uiso 1.0 8 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl1 86.43(13) yes . 2_555
Cl1 Pd1 Cl2 92.17(14) yes . .
Cl1 Pd1 C1 173.3(5) yes . .
Cl1 Pd1 Cl2 178.18(12) yes 2_555 .
Cl1 Pd1 C1 91.5(5) yes 2_555 .
Cl2 Pd1 C1 90.0(5) yes . .
Pd1 Cl1 Pd1 90.79(13) yes . 2_555
C1 N2 C3 112.4(12) yes . .
C1 N2 C6 124.0(10) yes . .
C3 N2 C6 123.5(12) yes . .
C1 N5 C4 107.9(12) yes . .
C1 N5 C39 127.8(11) yes . .
C4 N5 C39 124.2(12) yes . .
Pd1 C1 N2 122.6(10) yes . .
Pd1 C1 N5 130.7(11) yes . .
N2 C1 N5 106.7(11) yes . .
N2 C3 C4 102.6(12) yes . .
N5 C4 C3 110.3(13) yes . .
N2 C6 C7 122.6(14) yes . .
N2 C6 C11 117.3(13) yes . .
C7 C6 C11 120.1(13) yes . .
C6 C7 C8 121.1(16) yes . .
C6 C7 C12 119.8(12) yes . .
C8 C7 C12 119.1(14) yes . .
C7 C8 C9 119.4(15) yes . .
C8 C9 C10 118.3(13) yes . .
C8 C9 C25 120.4(15) yes . .
C10 C9 C25 121.2(17) yes . .
C9 C10 C11 123.4(16) yes . .
C6 C11 C10 117.1(14) yes . .
C6 C11 C26 120.3(12) yes . .
C10 C11 C26 122.6(15) yes . .
C7 C12 C13 110.8(16) yes . .
C7 C12 C19 111.2(12) yes . .
C13 C12 C19 113.2(16) yes . .
C12 C13 C14 127(3) yes . .
C12 C13 C18 119(2) yes . .
C14 C13 C18 114(2) yes . .
C13 C14 C15 143(3) yes . .
C14 C15 C16 98(3) yes . .
C15 C16 C17 143(3) yes . .
C16 C17 C18 114(3) yes . .
C13 C18 C17 107(3) yes . .
C12 C19 C20 123.2(14) yes . .
C12 C19 C24 121.2(12) yes . .
C20 C19 C24 115.6(14) yes . .
C19 C20 C21 124.2(15) yes . .
C20 C21 C22 118.5(13) yes . .
C21 C22 C23 120.0(16) yes . .
C22 C23 C24 118.9(15) yes . .
C19 C24 C23 122.6(13) yes . .
C11 C26 C27 110.4(11) yes . .
C11 C26 C33 112.2(13) yes . .
C27 C26 C33 110.5(12) yes . .
C26 C27 C28 119.1(13) yes . .
C26 C27 C32 121.6(15) yes . .
C28 C27 C32 119.2(17) yes . .
C27 C28 C29 116.8(14) yes . .
C28 C29 C30 124.4(18) yes . .
C29 C30 C31 120(2) yes . .
C30 C31 C32 113.9(15) yes . .
C27 C32 C31 126.1(17) yes . .
C26 C33 C34 119.4(16) yes . .
C26 C33 C38 122.6(14) yes . .
C34 C33 C38 117.6(13) yes . .
C33 C34 C35 118.1(18) yes . .
C34 C35 C36 128.1(19) yes . .
C35 C36 C37 115.3(15) yes . .
C36 C37 C38 118.5(18) yes . .
C33 C38 C37 122.5(15) yes . .
N5 C39 C40 119.9(14) yes . .
N5 C39 C44 117.7(13) yes . .
C40 C39 C44 122.3(15) yes . .
C39 C40 C41 123.3(17) yes . .
C39 C40 C45 121.0(13) yes . .
C41 C40 C45 115.7(15) yes . .
C40 C41 C42 115.9(16) yes . .
C41 C42 C43 119.4(15) yes . .
C41 C42 C58 118.7(15) yes . .
C43 C42 C58 121.8(17) yes . .
C42 C43 C44 124.8(19) yes . .
C39 C44 C43 114.0(15) yes . .
C39 C44 C59 123.6(15) yes . .
C43 C44 C59 122.3(17) yes . .
C40 C45 C46 113.1(12) yes . .
C40 C45 C52 106.3(11) yes . .
C46 C45 C52 113.7(14) yes . .
C45 C46 C47 121.2(14) yes . .
C45 C46 C51 124.0(12) yes . .
C47 C46 C51 114.8(14) yes . .
C46 C47 C48 122.2(17) yes . .
C47 C48 C49 122.2(15) yes . .
C48 C49 C50 119.6(16) yes . .
C49 C50 C51 119.5(15) yes . .
C46 C51 C50 121.6(13) yes . .
C45 C52 C53 114.4(13) yes . .
C45 C52 C57 128.1(16) yes . .
C53 C52 C57 117.5(15) yes . .
C52 C53 C54 119.0(15) yes . .
C53 C54 C55 124(2) yes . .
C54 C55 C56 115.8(19) yes . .
C55 C56 C57 121.1(16) yes . .
C52 C57 C56 122.6(17) yes . .
C44 C59 C60 109.4(16) yes . .
C44 C59 C66 114.6(14) yes . .
C60 C59 C66 110.0(13) yes . .
C59 C60 C61 119.6(18) yes . .
C59 C60 C65 119.9(18) yes . .
C61 C60 C65 120.5(18) yes . .
C60 C61 C62 114(3) yes . .
C61 C62 C63 119(4) yes . .
C62 C63 C64 121(4) yes . .
C63 C64 C65 119(3) yes . .
C60 C65 C64 127(3) yes . .
C59 C66 C67 122(2) yes . .
C59 C66 C71 121.3(19) yes . .
C67 C66 C71 116(3) yes . .
C66 C67 C68 125(3) yes . .
C67 C68 C69 118(3) yes . .
C68 C69 C70 117(4) yes . .
C69 C70 C71 115(3) yes . .
C66 C71 C70 127(3) yes . .
N2 C3 H3 128.674 no . .
C4 C3 H3 128.690 no . .
N5 C4 H4 124.874 no . .
C3 C4 H4 124.875 no . .
C7 C8 H8 120.325 no . .
C9 C8 H8 120.280 no . .
C9 C10 H10 118.327 no . .
C11 C10 H10 118.320 no . .
C7 C12 H12 107.143 no . .
C13 C12 H12 107.127 no . .
C19 C12 H12 107.130 no . .
C13 C14 H14 108.495 no . .
C15 C14 H14 108.483 no . .
C14 C15 H15 131.060 no . .
C16 C15 H15 131.042 no . .
C15 C16 H16 108.334 no . .
C17 C16 H16 108.367 no . .
C16 C17 H17 123.043 no . .
C18 C17 H17 123.027 no . .
C13 C18 H18 126.323 no . .
C17 C18 H18 126.309 no . .
C19 C20 H20 117.925 no . .
C21 C20 H20 117.903 no . .
C20 C21 H21 120.753 no . .
C22 C21 H21 120.742 no . .
C21 C22 H22 119.992 no . .
C23 C22 H22 120.025 no . .
C22 C23 H23 120.538 no . .
C24 C23 H23 120.550 no . .
C19 C24 H24 118.711 no . .
C23 C24 H24 118.718 no . .
C9 C25 H25A 109.472 no . .
C9 C25 H25B 109.477 no . .
C9 C25 H25C 109.456 no . .
H25A C25 H25B 109.478 no . .
H25A C25 H25C 109.475 no . .
H25B C25 H25C 109.471 no . .
C11 C26 H26 107.867 no . .
C27 C26 H26 107.852 no . .
C33 C26 H26 107.867 no . .
C27 C28 H28 121.637 no . .
C29 C28 H28 121.608 no . .
C28 C29 H29 117.787 no . .
C30 C29 H29 117.772 no . .
C29 C30 H30 120.238 no . .
C31 C30 H30 120.247 no . .
C30 C31 H31 123.056 no . .
C32 C31 H31 123.039 no . .
C27 C32 H32 116.981 no . .
C31 C32 H32 116.961 no . .
C33 C34 H34 120.955 no . .
C35 C34 H34 120.943 no . .
C34 C35 H35 115.974 no . .
C36 C35 H35 115.970 no . .
C35 C36 H36 122.332 no . .
C37 C36 H36 122.351 no . .
C36 C37 H37 120.786 no . .
C38 C37 H37 120.763 no . .
C33 C38 H38 118.754 no . .
C37 C38 H38 118.777 no . .
C40 C41 H41 122.055 no . .
C42 C41 H41 122.031 no . .
C42 C43 H43 117.595 no . .
C44 C43 H43 117.575 no . .
C40 C45 H45 107.825 no . .
C46 C45 H45 107.857 no . .
C52 C45 H45 107.848 no . .
C46 C47 H47 118.912 no . .
C48 C47 H47 118.892 no . .
C47 C48 H48 118.897 no . .
C49 C48 H48 118.869 no . .
C48 C49 H49 120.213 no . .
C50 C49 H49 120.200 no . .
C49 C50 H50 120.268 no . .
C51 C50 H50 120.268 no . .
C46 C51 H51 119.199 no . .
C50 C51 H51 119.221 no . .
C52 C53 H53 120.517 no . .
C54 C53 H53 120.512 no . .
C53 C54 H54 118.074 no . .
C55 C54 H54 118.078 no . .
C54 C55 H55 122.095 no . .
C56 C55 H55 122.115 no . .
C55 C56 H56 119.453 no . .
C57 C56 H56 119.431 no . .
C52 C57 H57 118.685 no . .
C56 C57 H57 118.716 no . .
C42 C58 H58A 109.472 no . .
C42 C58 H58B 109.478 no . .
C42 C58 H58C 109.459 no . .
H58A C58 H58B 109.469 no . .
H58A C58 H58C 109.479 no . .
H58B C58 H58C 109.470 no . .
C44 C59 H59 107.533 no . .
C60 C59 H59 107.522 no . .
C66 C59 H59 107.535 no . .
C60 C61 H61 122.950 no . .
C62 C61 H61 122.938 no . .
C61 C62 H62 120.693 no . .
C63 C62 H62 120.701 no . .
C62 C63 H63 119.725 no . .
C64 C63 H63 119.724 no . .
C63 C64 H64 120.641 no . .
C65 C64 H64 120.653 no . .
C60 C65 H65 116.723 no . .
C64 C65 H65 116.731 no . .
C66 C67 H67 117.398 no . .
C68 C67 H67 117.413 no . .
C67 C68 H68 120.790 no . .
C69 C68 H68 120.770 no . .
C68 C69 H69 121.737 no . .
C70 C69 H69 121.705 no . .
C69 C70 H70 122.260 no . .
C71 C70 H70 122.303 no . .
C66 C71 H71 116.661 no . .
C70 C71 H71 116.662 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Pd1 Cl1 2.395(3) yes .
Pd1 Cl1 2.325(5) yes 2_555
Pd1 Cl2 2.287(5) yes .
Pd1 C1 1.974(12) yes .
N2 C1 1.339(19) yes .
N2 C3 1.377(17) yes .
N2 C6 1.466(18) yes .
N5 C1 1.325(17) yes .
N5 C4 1.381(18) yes .
N5 C39 1.450(19) yes .
C3 C4 1.36(3) yes .
C6 C7 1.41(2) yes .
C6 C11 1.44(3) yes .
C7 C8 1.38(2) yes .
C7 C12 1.55(3) yes .
C8 C9 1.45(3) yes .
C9 C10 1.38(2) yes .
C9 C25 1.45(2) yes .
C10 C11 1.411(19) yes .
C11 C26 1.51(2) yes .
C12 C13 1.47(3) yes .
C12 C19 1.50(3) yes .
C13 C14 1.28(4) yes .
C13 C18 1.48(4) yes .
C14 C15 1.49(4) yes .
C15 C16 1.25(6) yes .
C16 C17 1.26(5) yes .
C17 C18 1.76(4) yes .
C19 C20 1.338(18) yes .
C19 C24 1.40(2) yes .
C20 C21 1.37(2) yes .
C21 C22 1.36(3) yes .
C22 C23 1.38(2) yes .
C23 C24 1.35(3) yes .
C26 C27 1.62(3) yes .
C26 C33 1.514(18) yes .
C27 C28 1.41(3) yes .
C27 C32 1.29(2) yes .
C28 C29 1.35(3) yes .
C29 C30 1.32(3) yes .
C30 C31 1.43(3) yes .
C31 C32 1.38(3) yes .
C33 C34 1.36(3) yes .
C33 C38 1.38(3) yes .
C34 C35 1.36(3) yes .
C35 C36 1.30(3) yes .
C36 C37 1.42(3) yes .
C37 C38 1.39(3) yes .
C39 C40 1.38(3) yes .
C39 C44 1.40(3) yes .
C40 C41 1.36(2) yes .
C40 C45 1.62(3) yes .
C41 C42 1.46(3) yes .
C42 C43 1.34(3) yes .
C42 C58 1.55(3) yes .
C43 C44 1.42(3) yes .
C44 C59 1.44(3) yes .
C45 C46 1.430(19) yes .
C45 C52 1.58(2) yes .
C46 C47 1.44(2) yes .
C46 C51 1.37(3) yes .
C47 C48 1.34(3) yes .
C48 C49 1.33(3) yes .
C49 C50 1.37(2) yes .
C50 C51 1.43(3) yes .
C52 C53 1.41(3) yes .
C52 C57 1.326(19) yes .
C53 C54 1.38(3) yes .
C54 C55 1.36(3) yes .
C55 C56 1.38(4) yes .
C56 C57 1.39(3) yes .
C59 C60 1.57(3) yes .
C59 C66 1.59(4) yes .
C60 C61 1.33(4) yes .
C60 C65 1.39(3) yes .
C61 C62 1.46(4) yes .
C62 C63 1.47(7) yes .
C63 C64 1.28(6) yes .
C64 C65 1.26(4) yes .
C66 C67 1.39(3) yes .
C66 C71 1.28(4) yes .
C67 C68 1.23(6) yes .
C68 C69 1.47(5) yes .
C69 C70 1.44(4) yes .
C70 C71 1.35(5) yes .
C3 H3 0.950 no .
C4 H4 0.950 no .
C8 H8 0.950 no .
C10 H10 0.950 no .
C12 H12 1.000 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C25 H25A 0.980 no .
C25 H25B 0.980 no .
C25 H25C 0.980 no .
C26 H26 1.000 no .
C28 H28 0.950 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C31 H31 0.950 no .
C32 H32 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C37 H37 0.950 no .
C38 H38 0.950 no .
C41 H41 0.950 no .
C43 H43 0.950 no .
C45 H45 1.000 no .
C47 H47 0.950 no .
C48 H48 0.950 no .
C49 H49 0.950 no .
C50 H50 0.950 no .
C51 H51 0.950 no .
C53 H53 0.950 no .
C54 H54 0.950 no .
C55 H55 0.950 no .
C56 H56 0.950 no .
C57 H57 0.950 no .
C58 H58A 0.980 no .
C58 H58B 0.980 no .
C58 H58C 0.980 no .
C59 H59 1.000 no .
C61 H61 0.950 no .
C62 H62 0.950 no .
C63 H63 0.950 no .
C64 H64 0.950 no .
C65 H65 0.950 no .
C67 H67 0.950 no .
C68 H68 0.950 no .
C69 H69 0.950 no .
C70 H70 0.950 no .
C71 H71 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Pd1 C6 3.255(14) no .
Pd1 C7 3.526(12) no .
Pd1 C12 3.590(16) no .
Pd1 C39 3.520(14) no .
Cl1 N2 3.484(11) no 2_555
Cl1 C6 3.349(13) no 2_555
Cl1 C11 3.364(13) no 2_555
Cl1 C32 3.500(18) no 2_555
Cl2 N5 3.517(12) no .
Cl2 C12 3.591(17) no .
Cl2 C59 3.570(15) no .
Cl2 C71 3.55(3) no .
N2 C12 2.98(3) no .
N2 C13 3.26(3) no .
N2 C14 3.51(4) no .
N2 C26 2.88(2) no .
N2 C33 3.48(3) no .
N2 C39 3.55(2) no .
N5 C6 3.552(18) no .
N5 C45 2.94(2) no .
N5 C52 3.35(3) no .
N5 C57 3.588(19) no .
N5 C59 2.88(3) no .
N5 C60 3.33(3) no .
C1 C7 3.273(19) no .
C1 C11 3.47(3) no .
C1 C12 3.39(3) no .
C1 C40 3.27(2) no .
C1 C44 3.44(3) no .
C1 C45 3.38(3) no .
C3 C7 3.538(19) no .
C3 C11 3.20(3) no .
C3 C13 3.57(3) no .
C3 C14 3.49(4) no .
C3 C26 3.12(3) no .
C3 C33 3.13(3) no .
C3 C34 3.49(3) no .
C3 C38 3.54(3) no .
C4 C6 3.56(3) no .
C4 C40 3.40(3) no .
C4 C44 3.25(3) no .
C4 C52 3.46(3) no .
C4 C57 3.39(3) no .
C4 C59 3.33(3) no .
C4 C60 3.13(3) no .
C4 C65 3.35(3) no .
C6 C9 2.83(2) no .
C6 C13 3.16(3) no .
C6 C14 3.28(4) no .
C6 C33 3.32(3) no .
C6 C38 3.50(2) no .
C7 C10 2.79(3) no .
C7 C14 2.84(3) no .
C7 C20 3.31(3) no .
C7 C24 3.40(3) no .
C8 C11 2.85(3) no .
C8 C13 3.49(3) no .
C8 C19 2.79(3) no .
C8 C20 3.41(3) no .
C8 C24 3.35(3) no .
C10 C21 3.59(3) no 2_555
C10 C27 2.95(3) no .
C10 C28 3.38(3) no .
C10 C33 3.411(19) no .
C10 C38 3.428(18) no .
C11 C28 3.42(3) no .
C11 C32 3.32(3) no .
C11 C38 2.860(19) no .
C13 C16 2.72(4) no .
C13 C24 2.90(3) no .
C14 C17 2.58(5) no .
C14 C19 3.44(4) no .
C14 C24 3.54(4) no .
C15 C18 3.10(6) no .
C18 C19 3.18(3) no .
C18 C24 3.46(3) no .
C19 C22 2.78(3) no .
C20 C23 2.71(3) no .
C21 C24 2.720(18) no .
C27 C30 2.73(3) no .
C27 C34 3.25(2) no .
C27 C38 3.57(3) no .
C28 C31 2.79(3) no .
C28 C33 2.94(3) no .
C28 C34 3.55(3) no .
C28 C38 3.60(3) no .
C29 C32 2.65(3) no .
C33 C36 2.81(2) no .
C34 C37 2.76(3) no .
C35 C38 2.64(3) no .
C39 C42 2.76(3) no .
C39 C52 3.28(3) no .
C39 C57 3.38(3) no .
C39 C60 3.23(3) no .
C39 C61 3.52(3) no .
C40 C43 2.72(3) no .
C40 C47 3.40(3) no .
C40 C51 3.39(3) no .
C40 C57 2.906(19) no .
C41 C44 2.88(3) no .
C41 C46 2.83(3) no .
C41 C51 3.26(3) no .
C41 C52 3.40(3) no .
C41 C57 3.56(3) no .
C42 C48 3.57(2) no 2_555
C43 C60 3.40(3) no .
C43 C61 3.34(3) no .
C43 C66 2.92(3) no .
C43 C71 3.30(4) no .
C44 C61 2.82(3) no .
C44 C71 3.13(4) no .
C46 C49 2.82(3) no .
C46 C53 3.06(3) no .
C46 C57 3.593(17) no .
C47 C50 2.73(3) no .
C48 C51 2.74(2) no .
C51 C52 2.93(3) no .
C51 C53 3.33(3) no .
C52 C55 2.82(3) no .
C53 C56 2.73(3) no .
C54 C57 2.69(3) no .
C60 C63 2.71(5) no .
C60 C67 2.88(4) no .
C61 C64 2.83(4) no .
C61 C66 3.36(4) no .
C61 C67 3.45(5) no .
C62 C65 2.64(5) no .
C65 C66 3.38(3) no .
C65 C67 3.40(4) no .
C66 C69 2.75(5) no .
C67 C70 2.71(4) no .
C68 C71 2.68(5) no .
C22 C36 3.47(3) no 4_554
C22 C37 3.57(3) no 4_554
C23 C36 3.53(3) no 4_554
C24 C58 3.52(3) no 1_545
C36 C22 3.47(3) no 4_555
C36 C23 3.53(3) no 4_555
C37 C22 3.57(3) no 4_555
C58 C24 3.52(3) no 1_565
Pd1 H12 2.8120 no .
Pd1 H20 3.3568 no .
Pd1 H45 3.2683 no .
Pd1 H47 3.5536 no .
Pd1 H47 3.1122 no 2_555
Cl1 H20 3.1722 no .
Cl1 H26 3.3411 no 2_555
Cl1 H32 2.7334 no 2_555
Cl1 H45 2.8711 no 2_555
Cl1 H47 2.8551 no 2_555
Cl2 H12 2.6124 no .
Cl2 H20 3.0502 no .
Cl2 H47 3.4678 no 2_555
Cl2 H48 3.2677 no 2_555
Cl2 H59 2.8680 no .
Cl2 H71 2.6942 no .
N2 H4 3.0577 no .
N2 H12 2.7025 no .
N2 H14 3.3381 no .
N2 H26 2.4713 no .
N2 H45 3.4390 no .
N5 H3 3.1691 no .
N5 H26 3.5758 no .
N5 H45 2.6126 no .
N5 H57 3.3764 no .
N5 H59 2.5388 no .
C1 H3 3.1735 no .
C1 H4 3.0981 no .
C1 H12 2.7236 no .
C1 H26 3.1333 no .
C1 H45 2.6896 no .
C1 H59 3.0855 no .
C3 H14 3.4748 no .
C3 H26 2.6896 no .
C4 H26 3.3240 no .
C4 H45 3.3936 no .
C4 H57 3.2992 no .
C4 H59 3.0501 no .
C6 H3 2.8234 no .
C6 H8 3.2853 no .
C6 H10 3.2845 no .
C6 H12 2.6987 no .
C6 H14 2.7586 no .
C6 H26 2.6429 no .
C6 H38 3.1402 no .
C7 H14 2.3231 no .
C7 H20 3.3401 no .
C7 H24 3.4683 no .
C8 H10 3.2931 no .
C8 H12 3.1967 no .
C8 H14 2.9734 no .
C8 H24 3.4954 no .
C8 H25A 3.1484 no .
C8 H25A 3.5935 no 2_555
C8 H25B 3.1501 no .
C8 H25C 2.5377 no .
C9 H38 3.5008 no .
C10 H8 3.2938 no .
C10 H21 3.0200 no 2_555
C10 H25A 2.7107 no .
C10 H25B 2.7238 no .
C10 H25C 3.2647 no .
C10 H26 3.3031 no .
C10 H28 3.4374 no .
C10 H38 2.7849 no .
C11 H3 3.3081 no .
C11 H14 3.5539 no .
C11 H28 3.5035 no .
C11 H32 3.2963 no .
C11 H38 2.5082 no .
C12 H8 2.6700 no .
C12 H14 2.4729 no .
C12 H18 2.8094 no .
C12 H20 2.6390 no .
C12 H24 2.6743 no .
C13 H15 3.4666 no .
C13 H17 3.4991 no .
C13 H24 2.5760 no .
C14 H3 3.2413 no .
C14 H12 3.1154 no .
C14 H16 2.9529 no .
C14 H17 3.5232 no .
C14 H18 3.2087 no .
C14 H24 2.9395 no .
C15 H3 3.5300 no .
C15 H17 3.1834 no .
C16 H14 2.9058 no .
C16 H18 3.4196 no .
C16 H64 3.3782 no .
C16 H65 3.5637 no .
C17 H14 3.5217 no .
C17 H15 3.2412 no .
C17 H64 3.3452 no .
C17 H65 2.9125 no .
C18 H12 2.6703 no .
C18 H14 3.1342 no .
C18 H16 3.3796 no .
C18 H24 3.1725 no .
C18 H65 3.0709 no .
C19 H8 2.3948 no .
C19 H14 3.4499 no .
C19 H18 3.2020 no .
C19 H21 3.2409 no .
C19 H23 3.2728 no .
C20 H8 2.9248 no .
C20 H12 2.5917 no .
C20 H22 3.2129 no .
C20 H24 3.1780 no .
C20 H25A 3.3172 no 2_555
C21 H8 3.5919 no .
C21 H10 3.0028 no 2_555
C21 H23 3.2372 no .
C21 H25A 2.8935 no 2_555
C22 H20 3.1984 no .
C22 H24 3.2132 no .
C22 H25A 3.1006 no 2_555
C23 H8 3.4403 no .
C23 H21 3.2410 no .
C24 H8 2.7302 no .
C24 H12 3.2683 no .
C24 H14 3.5878 no .
C24 H20 3.1826 no .
C24 H22 3.2163 no .
C25 H8 2.7050 no .
C25 H8 3.4886 no 2_555
C25 H10 2.6166 no .
C25 H25C 3.2396 no 2_555
C26 H3 3.1431 no .
C26 H10 2.7159 no .
C26 H28 2.7614 no .
C26 H32 2.6284 no .
C26 H34 2.6451 no .
C26 H38 2.6927 no .
C27 H10 2.5765 no .
C27 H21 3.1541 no 2_555
C27 H29 3.2032 no .
C27 H31 3.2336 no .
C27 H34 3.1687 no .
C28 H10 2.7074 no .
C28 H21 3.1866 no 2_555
C28 H26 3.3553 no .
C28 H30 3.2091 no .
C28 H32 3.1784 no .
C29 H10 3.4764 no .
C29 H21 3.0287 no 2_555
C29 H31 3.2489 no .
C29 H32 3.5951 no .
C30 H21 2.9511 no 2_555
C30 H28 3.2137 no .
C30 H32 3.2199 no .
C31 H21 2.9792 no 2_555
C31 H29 3.2336 no .
C32 H10 3.2936 no .
C32 H20 3.5521 no 2_555
C32 H21 3.0388 no 2_555
C32 H26 2.6669 no .
C32 H28 3.1894 no .
C32 H29 3.5948 no .
C32 H30 3.2306 no .
C32 H53 3.2318 no .
C33 H3 2.7127 no .
C33 H10 3.5113 no .
C33 H28 2.6185 no .
C33 H35 3.1742 no .
C33 H37 3.2824 no .
C34 H3 3.0508 no .
C34 H26 2.6019 no .
C34 H28 3.2674 no .
C34 H36 3.2456 no .
C34 H38 3.2003 no .
C35 H3 3.4553 no .
C35 H37 3.1687 no .
C35 H38 3.5918 no .
C36 H34 3.2279 no .
C36 H38 3.2745 no .
C37 H3 3.3569 no .
C37 H35 3.1595 no .
C38 H3 2.8684 no .
C38 H26 3.2198 no .
C38 H28 2.9873 no .
C38 H34 3.2159 no .
C38 H35 3.5915 no .
C38 H36 3.2911 no .
C39 H4 2.7723 no .
C39 H41 3.2698 no .
C39 H43 3.2277 no .
C39 H45 2.7243 no .
C39 H48 3.3572 no 2_555
C39 H57 2.8802 no .
C39 H59 2.6153 no .
C39 H61 3.3728 no .
C40 H4 3.5858 no .
C40 H47 3.4188 no .
C40 H48 3.4011 no 2_555
C40 H51 3.4592 no .
C40 H57 2.5164 no .
C41 H43 3.2797 no .
C41 H45 3.2622 no .
C41 H48 3.1959 no 2_555
C41 H51 3.3035 no .
C41 H57 3.0221 no .
C41 H58A 3.2223 no .
C41 H58B 3.2075 no .
C41 H58C 2.6032 no .
C42 H48 2.9202 no 2_555
C42 H49 3.5452 no 2_555
C42 H61 3.5161 no .
C43 H41 3.2892 no .
C43 H48 2.9011 no 2_555
C43 H58A 2.7847 no .
C43 H58B 2.7921 no .
C43 H58C 3.3079 no .
C43 H59 3.2336 no .
C43 H61 2.7192 no .
C43 H71 3.2395 no .
C44 H4 3.3188 no .
C44 H48 3.1828 no 2_555
C44 H57 3.5850 no .
C44 H61 2.5929 no .
C44 H71 2.9481 no .
C45 H41 2.6524 no .
C45 H47 2.6726 no .
C45 H51 2.6570 no .
C45 H53 2.6224 no .
C45 H57 2.7888 no .
C46 H41 2.4686 no .
C46 H48 3.2883 no .
C46 H50 3.2919 no .
C46 H53 2.9154 no .
C47 H41 3.2496 no .
C47 H45 2.5667 no .
C47 H49 3.1925 no .
C47 H51 3.2458 no .
C48 H50 3.1970 no .
C49 H47 3.1826 no .
C49 H51 3.2707 no .
C49 H58A 3.1684 no 2_555
C50 H41 3.4437 no .
C50 H48 3.1951 no .
C51 H41 2.5892 no .
C51 H45 3.2176 no .
C51 H47 3.2325 no .
C51 H49 3.2843 no .
C51 H53 3.3189 no .
C52 H4 3.4628 no .
C52 H41 3.5130 no .
C52 H51 2.6236 no .
C52 H54 3.2525 no .
C52 H56 3.2275 no .
C53 H26 3.2509 no .
C53 H32 3.5375 no .
C53 H34 3.1532 no .
C53 H45 2.7001 no .
C53 H51 3.0791 no .
C53 H55 3.2752 no .
C53 H57 3.2035 no .
C54 H34 2.7744 no .
C54 H56 3.1866 no .
C55 H34 3.1969 no .
C55 H53 3.2623 no .
C55 H57 3.2603 no .
C56 H4 3.5600 no .
C56 H54 3.1810 no .
C57 H4 3.0255 no .
C57 H45 3.2271 no .
C57 H51 3.1852 no .
C57 H53 3.2015 no .
C57 H55 3.2834 no .
C58 H41 2.7681 no .
C58 H43 2.6431 no .
C58 H49 3.3553 no 2_555
C59 H4 3.3815 no .
C59 H43 2.6525 no .
C59 H61 2.6870 no .
C59 H65 2.6625 no .
C59 H67 2.7141 no .
C59 H71 2.5825 no .
C60 H4 2.7791 no .
C60 H43 3.5119 no .
C60 H62 3.2111 no .
C60 H64 3.2209 no .
C60 H67 2.4391 no .
C61 H4 2.9959 no .
C61 H43 3.4383 no .
C61 H59 3.2571 no .
C61 H63 3.3754 no .
C61 H65 3.1873 no .
C61 H67 2.9442 no .
C62 H4 3.2950 no .
C62 H64 3.2629 no .
C62 H65 3.5849 no .
C63 H4 3.3848 no .
C63 H61 3.3980 no .
C63 H65 3.0310 no .
C64 H4 3.3193 no .
C64 H62 3.2343 no .
C65 H4 3.0448 no .
C65 H59 2.6382 no .
C65 H61 3.2389 no .
C65 H62 3.5865 no .
C65 H63 3.0474 no .
C65 H67 2.7741 no .
C66 H43 2.5503 no .
C66 H61 3.3997 no .
C66 H65 3.2925 no .
C66 H68 3.1739 no .
C66 H70 3.1994 no .
C67 H43 3.3240 no .
C67 H59 3.1767 no .
C67 H61 3.5890 no .
C67 H65 3.3714 no .
C67 H69 3.1765 no .
C67 H71 3.1192 no .
C68 H70 3.3578 no .
C69 H67 3.1803 no .
C69 H71 3.2144 no .
C70 H68 3.3426 no .
C71 H43 2.8976 no .
C71 H59 2.7276 no .
C71 H67 3.1000 no .
C71 H69 3.2319 no .
H3 H4 2.4940 no .
H3 H14 3.1854 no .
H3 H26 2.9488 no .
H3 H34 3.5019 no .
H3 H38 3.2145 no .
H4 H57 2.8521 no .
H4 H59 3.3431 no .
H4 H61 3.4655 no .
H4 H65 3.5621 no .
H8 H12 3.4051 no .
H8 H14 3.3733 no .
H8 H20 3.3361 no .
H8 H24 3.0159 no .
H8 H25A 3.3551 no .
H8 H25A 2.8140 no 2_555
H8 H25B 3.3764 no .
H8 H25C 2.3570 no .
H8 H25C 3.4029 no 2_555
H10 H21 2.3153 no 2_555
H10 H25A 2.6408 no .
H10 H25B 2.6740 no .
H10 H25C 3.5503 no .
H10 H26 3.5573 no .
H10 H28 2.8246 no .
H10 H38 3.0385 no .
H12 H14 3.2426 no .
H12 H18 2.6805 no .
H12 H20 2.3966 no .
H12 H24 3.5313 no .
H12 H59 3.5550 no .
H14 H15 2.4216 no .
H14 H24 3.0364 no .
H14 H38 3.1183 no .
H15 H16 2.1859 no .
H15 H37 3.2629 no .
H16 H17 2.0860 no .
H16 H64 3.1141 no .
H17 H18 2.8371 no .
H17 H64 3.2662 no .
H17 H65 2.9386 no .
H18 H24 3.5415 no .
H18 H59 3.3455 no .
H18 H65 3.1709 no .
H20 H21 2.3039 no .
H20 H32 3.4696 no 2_555
H21 H22 2.3245 no .
H21 H25A 3.0312 no 2_555
H21 H29 3.5229 no 2_555
H21 H30 3.4304 no 2_555
H21 H31 3.4787 no 2_555
H21 H32 3.5537 no 2_555
H22 H23 2.3418 no .
H22 H25A 3.4155 no 2_555
H23 H24 2.2937 no .
H25A H25C 3.1462 no 2_555
H25C H25C 2.5150 no 2_555
H26 H32 2.4229 no .
H26 H34 2.4934 no .
H26 H38 3.4819 no .
H26 H45 3.1276 no .
H26 H53 3.0200 no .
H28 H29 2.2899 no .
H28 H34 3.5861 no .
H28 H38 3.1157 no .
H29 H30 2.2425 no .
H30 H31 2.4294 no .
H31 H32 2.3289 no .
H32 H45 3.3795 no .
H32 H53 2.7164 no .
H34 H35 2.2676 no .
H34 H53 3.3604 no .
H34 H54 2.8012 no .
H34 H55 3.4645 no .
H35 H36 2.2252 no .
H36 H37 2.4169 no .
H37 H38 2.3347 no .
H41 H45 3.4857 no .
H41 H51 2.6920 no .
H41 H57 3.4074 no .
H41 H58A 3.4315 no .
H41 H58B 3.4223 no .
H41 H58C 2.4261 no .
H43 H48 3.2911 no 2_555
H43 H49 3.5770 no 2_555
H43 H58A 2.6898 no .
H43 H58B 2.7115 no .
H43 H58C 3.5676 no .
H43 H59 3.4895 no .
H43 H61 2.7970 no .
H43 H71 3.0649 no .
H45 H47 2.4179 no .
H45 H51 3.5261 no .
H45 H53 2.5679 no .
H45 H57 3.4652 no .
H47 H47 3.0792 no 2_555
H47 H48 2.2582 no .
H48 H49 2.2686 no .
H48 H58A 3.4064 no 2_555
H48 H71 3.0465 no 2_555
H49 H50 2.3320 no .
H49 H58A 2.5343 no 2_555
H50 H51 2.3705 no .
H51 H53 3.3171 no .
H51 H57 3.4622 no .
H53 H54 2.3093 no .
H54 H55 2.3121 no .
H55 H56 2.3520 no .
H56 H57 2.3178 no .
H57 H61 3.3830 no .
H59 H61 3.5693 no .
H59 H65 2.4421 no .
H59 H67 3.2982 no .
H59 H71 2.5764 no .
H61 H62 2.4611 no .
H61 H67 3.2640 no .
H62 H63 2.4293 no .
H63 H64 2.2356 no .
H64 H65 2.1760 no .
H65 H67 2.8794 no .
H67 H68 2.1592 no .
H68 H69 2.4621 no .
H69 H70 2.4423 no .
H70 H71 2.2878 no .
C8 H58C 3.1958 no 1_545
C9 H29 3.4651 no 3_556
C9 H58C 3.4625 no 1_545
C10 H29 3.0205 no 3_556
C16 H63 3.2634 no 7_556
C17 H63 3.2526 no 7_556
C22 H28 3.5194 no 4_554
C23 H36 3.3899 no 4_554
C23 H58A 2.8709 no 1_545
C24 H58A 3.0942 no 1_545
C24 H58B 3.2796 no 1_545
C25 H29 3.3531 no 3_556
C25 H58C 3.1430 no 1_545
C27 H50 3.3157 no 3_566
C28 H22 3.5921 no 4_555
C28 H28 3.5437 no 3_556
C28 H29 3.3256 no 3_556
C28 H50 2.7984 no 3_566
C28 H51 3.5748 no 3_566
C29 H10 3.3605 no 3_556
C29 H25B 3.1843 no 3_556
C29 H28 3.2607 no 3_556
C29 H50 3.1170 no 3_566
C29 H51 3.1897 no 3_566
C30 H51 2.9157 no 3_566
C31 H51 3.0783 no 3_566
C32 H51 3.4660 no 3_566
C33 H22 3.3980 no 4_555
C34 H22 3.3558 no 4_555
C34 H50 3.1177 no 3_566
C35 H22 3.0834 no 4_555
C35 H23 3.2676 no 4_555
C35 H49 3.4005 no 3_566
C36 H22 2.9125 no 4_555
C36 H23 3.0469 no 4_555
C37 H22 2.9167 no 4_555
C38 H22 3.1591 no 4_555
C46 H54 3.1365 no 3_566
C47 H54 3.3395 no 3_566
C48 H54 3.3498 no 3_566
C49 H34 3.4762 no 3_566
C49 H35 3.5913 no 3_566
C49 H54 3.2009 no 3_566
C50 H25B 3.2041 no 1_565
C50 H34 3.1702 no 3_566
C50 H54 3.0068 no 3_566
C51 H25B 3.4873 no 1_565
C51 H54 2.9445 no 3_566
C53 H53 3.2457 no 3_566
C53 H54 3.3361 no 3_566
C54 H31 3.2540 no 3_566
C54 H53 3.1361 no 3_566
C55 H31 2.8360 no 3_566
C55 H70 3.0397 no 4_565
C56 H31 2.9529 no 3_566
C56 H70 3.3607 no 4_565
C57 H31 3.4975 no 3_566
C58 H8 3.3548 no 1_565
C58 H23 3.3646 no 1_565
C58 H24 3.1961 no 1_565
C58 H25C 3.4826 no 1_565
C63 H16 2.9402 no 7_556
C63 H17 3.4956 no 7_556
C64 H16 3.1125 no 7_556
C70 H35 3.4672 no 4_564
C70 H55 3.1437 no 4_564
C71 H55 3.3593 no 4_564
H8 C58 3.3548 no 1_545
H8 H58A 3.3825 no 1_545
H8 H58B 3.4786 no 1_545
H8 H58C 2.7088 no 1_545
H10 C29 3.3605 no 3_556
H10 H28 3.5147 no 3_556
H10 H29 2.4675 no 3_556
H16 C63 2.9402 no 7_556
H16 C64 3.1125 no 7_556
H16 H63 2.6010 no 7_556
H16 H64 2.8950 no 7_556
H17 C63 3.4956 no 7_556
H17 H63 2.6923 no 7_556
H17 H64 3.4548 no 7_556
H21 H28 3.3857 no 4_554
H22 C28 3.5921 no 4_554
H22 C33 3.3980 no 4_554
H22 C34 3.3558 no 4_554
H22 C35 3.0834 no 4_554
H22 C36 2.9125 no 4_554
H22 C37 2.9167 no 4_554
H22 C38 3.1591 no 4_554
H22 H28 2.7432 no 4_554
H22 H35 3.5720 no 4_554
H22 H36 3.3295 no 4_554
H22 H37 3.3249 no 4_554
H22 H50 3.1840 no 2_545
H23 C35 3.2676 no 4_554
H23 C36 3.0469 no 4_554
H23 C58 3.3646 no 1_545
H23 H35 3.1716 no 4_554
H23 H36 2.8269 no 4_554
H23 H49 3.1033 no 2_545
H23 H58A 2.5340 no 1_545
H23 H58B 3.3954 no 1_545
H24 C58 3.1961 no 1_545
H24 H58A 2.9559 no 1_545
H24 H58B 2.7159 no 1_545
H24 H58C 3.4345 no 1_545
H25A H50 3.4311 no 1_545
H25B C29 3.1843 no 3_556
H25B C50 3.2041 no 1_545
H25B C51 3.4873 no 1_545
H25B H29 2.6217 no 3_556
H25B H41 3.1614 no 1_545
H25B H50 2.9274 no 1_545
H25B H51 3.4396 no 1_545
H25B H58C 3.1364 no 1_545
H25C C58 3.4826 no 1_545
H25C H41 3.2921 no 1_545
H25C H58C 2.5266 no 1_545
H28 C22 3.5194 no 4_555
H28 C28 3.5437 no 3_556
H28 C29 3.2607 no 3_556
H28 H10 3.5147 no 3_556
H28 H21 3.3857 no 4_555
H28 H22 2.7432 no 4_555
H28 H28 3.4131 no 3_556
H28 H29 2.8142 no 3_556
H28 H50 2.8146 no 3_566
H29 C9 3.4651 no 3_556
H29 C10 3.0205 no 3_556
H29 C25 3.3531 no 3_556
H29 C28 3.3256 no 3_556
H29 H10 2.4675 no 3_556
H29 H25B 2.6217 no 3_556
H29 H28 2.8142 no 3_556
H29 H38 3.0958 no 3_556
H29 H50 3.3621 no 3_566
H30 H38 3.5496 no 3_556
H30 H51 3.1881 no 3_566
H31 C54 3.2540 no 3_566
H31 C55 2.8360 no 3_566
H31 C56 2.9529 no 3_566
H31 C57 3.4975 no 3_566
H31 H51 3.4379 no 3_566
H31 H55 3.0465 no 3_566
H31 H56 3.2164 no 3_566
H34 C49 3.4762 no 3_566
H34 C50 3.1702 no 3_566
H34 H49 3.3773 no 3_566
H34 H50 2.8560 no 3_566
H35 C49 3.5913 no 3_566
H35 C70 3.4672 no 4_565
H35 H22 3.5720 no 4_555
H35 H23 3.1716 no 4_555
H35 H49 2.9329 no 3_566
H35 H70 2.9496 no 4_565
H36 C23 3.3899 no 4_555
H36 H22 3.3295 no 4_555
H36 H23 2.8269 no 4_555
H37 H22 3.3249 no 4_555
H38 H29 3.0958 no 3_556
H38 H30 3.5496 no 3_556
H41 H25B 3.1614 no 1_565
H41 H25C 3.2921 no 1_565
H49 C35 3.4005 no 3_566
H49 H23 3.1033 no 2_565
H49 H34 3.3773 no 3_566
H49 H35 2.9329 no 3_566
H50 C27 3.3157 no 3_566
H50 C28 2.7984 no 3_566
H50 C29 3.1170 no 3_566
H50 C34 3.1177 no 3_566
H50 H22 3.1840 no 2_565
H50 H25A 3.4311 no 1_565
H50 H25B 2.9274 no 1_565
H50 H28 2.8146 no 3_566
H50 H29 3.3621 no 3_566
H50 H34 2.8560 no 3_566
H50 H54 3.4647 no 3_566
H51 C28 3.5748 no 3_566
H51 C29 3.1897 no 3_566
H51 C30 2.9157 no 3_566
H51 C31 3.0783 no 3_566
H51 C32 3.4660 no 3_566
H51 H25B 3.4396 no 1_565
H51 H30 3.1881 no 3_566
H51 H31 3.4379 no 3_566
H51 H54 3.3489 no 3_566
H53 C53 3.2457 no 3_566
H53 C54 3.1361 no 3_566
H53 H53 2.9583 no 3_566
H53 H54 2.6733 no 3_566
H54 C46 3.1365 no 3_566
H54 C47 3.3395 no 3_566
H54 C48 3.3498 no 3_566
H54 C49 3.2009 no 3_566
H54 C50 3.0068 no 3_566
H54 C51 2.9445 no 3_566
H54 C53 3.3361 no 3_566
H54 H50 3.4647 no 3_566
H54 H51 3.3489 no 3_566
H54 H53 2.6733 no 3_566
H55 C70 3.1437 no 4_565
H55 C71 3.3593 no 4_565
H55 H31 3.0465 no 3_566
H55 H70 2.4395 no 4_565
H55 H71 2.8072 no 4_565
H56 H31 3.2164 no 3_566
H56 H70 3.0504 no 4_565
H58A C23 2.8709 no 1_565
H58A C24 3.0942 no 1_565
H58A H8 3.3825 no 1_565
H58A H23 2.5340 no 1_565
H58A H24 2.9559 no 1_565
H58B C24 3.2796 no 1_565
H58B H8 3.4786 no 1_565
H58B H23 3.3954 no 1_565
H58B H24 2.7159 no 1_565
H58C C8 3.1958 no 1_565
H58C C9 3.4625 no 1_565
H58C C25 3.1430 no 1_565
H58C H8 2.7088 no 1_565
H58C H24 3.4345 no 1_565
H58C H25B 3.1364 no 1_565
H58C H25C 2.5266 no 1_565
H63 C16 3.2634 no 7_556
H63 C17 3.2526 no 7_556
H63 H16 2.6010 no 7_556
H63 H17 2.6923 no 7_556
H64 H16 2.8950 no 7_556
H64 H17 3.4548 no 7_556
H64 H64 3.0852 no 7_556
H70 C55 3.0397 no 4_564
H70 C56 3.3607 no 4_564
H70 H35 2.9496 no 4_564
H70 H55 2.4395 no 4_564
H70 H56 3.0504 no 4_564
H71 H55 2.8072 no 4_564
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 Cl1 Pd1 -17.46(11) no . 2_555 2_555
Cl1 Pd1 Cl1 Pd1 18.01(12) no 2_555 . 2_555
Cl2 Pd1 Cl1 Pd1 -160.82(12) no . . 2_555
Cl1 Pd1 C1 N2 66.0(12) no 2_555 . .
Cl1 Pd1 C1 N5 -113.8(13) no 2_555 . .
C1 Pd1 Cl1 Pd1 168.9(5) no . 2_555 2_555
Cl2 Pd1 C1 N2 -115.0(11) no . . .
Cl2 Pd1 C1 N5 65.2(13) no . . .
C1 N2 C3 C4 3.8(18) no . . .
C3 N2 C1 Pd1 176.9(12) no . . .
C3 N2 C1 N5 -3.2(18) no . . .
C1 N2 C6 C7 72.8(18) no . . .
C1 N2 C6 C11 -108.8(16) no . . .
C6 N2 C1 Pd1 -4(3) no . . .
C6 N2 C1 N5 175.7(13) no . . .
C3 N2 C6 C7 -108.5(16) no . . .
C3 N2 C6 C11 70.0(18) no . . .
C6 N2 C3 C4 -175.1(13) no . . .
C1 N5 C4 C3 1.3(18) no . . .
C4 N5 C1 Pd1 -179.0(13) no . . .
C4 N5 C1 N2 1.1(17) no . . .
C1 N5 C39 C40 78(2) no . . .
C1 N5 C39 C44 -106.2(16) no . . .
C39 N5 C1 Pd1 5(3) no . . .
C39 N5 C1 N2 -175.1(13) no . . .
C4 N5 C39 C40 -97.3(16) no . . .
C4 N5 C39 C44 78.2(19) no . . .
C39 N5 C4 C3 177.6(13) no . . .
N2 C3 C4 N5 -3.0(19) no . . .
N2 C6 C7 C8 -172.2(9) no . . .
N2 C6 C7 C12 4.8(16) no . . .
N2 C6 C11 C10 174.1(9) no . . .
N2 C6 C11 C26 -9.3(16) no . . .
C7 C6 C11 C10 -7.5(17) no . . .
C7 C6 C11 C26 169.2(10) no . . .
C11 C6 C7 C8 9.4(17) no . . .
C11 C6 C7 C12 -173.6(10) no . . .
C6 C7 C8 C9 -7.5(19) no . . .
C6 C7 C12 C13 70.4(15) no . . .
C6 C7 C12 C19 -162.9(10) no . . .
C8 C7 C12 C13 -112.6(13) no . . .
C8 C7 C12 C19 14.2(16) no . . .
C12 C7 C8 C9 175.5(10) no . . .
C7 C8 C9 C10 3.9(19) no . . .
C7 C8 C9 C25 -177.3(11) no . . .
C8 C9 C10 C11 -2.4(18) no . . .
C25 C9 C10 C11 178.8(11) no . . .
C9 C10 C11 C6 4.1(18) no . . .
C9 C10 C11 C26 -172.4(11) no . . .
C6 C11 C26 C27 152.6(11) no . . .
C6 C11 C26 C33 -83.7(14) no . . .
C10 C11 C26 C27 -31.0(16) no . . .
C10 C11 C26 C33 92.8(15) no . . .
C7 C12 C13 C14 17(3) no . . .
C7 C12 C13 C18 -164.6(14) no . . .
C7 C12 C19 C20 86.1(16) no . . .
C7 C12 C19 C24 -93.8(14) no . . .
C13 C12 C19 C20 -148.5(15) no . . .
C13 C12 C19 C24 32(3) no . . .
C19 C12 C13 C14 -109(3) no . . .
C19 C12 C13 C18 70(2) no . . .
C12 C13 C14 C15 -178(3) no . . .
C12 C13 C18 C17 -179.0(16) no . . .
C14 C13 C18 C17 -0(3) no . . .
C18 C13 C14 C15 3(6) no . . .
C13 C14 C15 C16 -1(7) no . . .
C14 C15 C16 C17 -6(7) no . . .
C15 C16 C17 C18 9(8) no . . .
C16 C17 C18 C13 -3(4) no . . .
C12 C19 C20 C21 -175.8(14) no . . .
C12 C19 C24 C23 177.3(14) no . . .
C20 C19 C24 C23 -3(3) no . . .
C24 C19 C20 C21 4(3) no . . .
C19 C20 C21 C22 -5(3) no . . .
C20 C21 C22 C23 5(3) no . . .
C21 C22 C23 C24 -3(3) no . . .
C22 C23 C24 C19 2(3) no . . .
C11 C26 C27 C28 92.3(13) no . . .
C11 C26 C27 C32 -86.4(15) no . . .
C11 C26 C33 C34 158.1(14) no . . .
C11 C26 C33 C38 -15(3) no . . .
C27 C26 C33 C34 -78.2(17) no . . .
C27 C26 C33 C38 108.5(16) no . . .
C33 C26 C27 C28 -32.4(17) no . . .
C33 C26 C27 C32 148.9(13) no . . .
C26 C27 C28 C29 -175.7(11) no . . .
C26 C27 C32 C31 177.7(12) no . . .
C28 C27 C32 C31 -1(3) no . . .
C32 C27 C28 C29 3(2) no . . .
C27 C28 C29 C30 -4(3) no . . .
C28 C29 C30 C31 2(3) no . . .
C29 C30 C31 C32 1(3) no . . .
C30 C31 C32 C27 -1(3) no . . .
C26 C33 C34 C35 -173.3(15) no . . .
C26 C33 C38 C37 173.2(15) no . . .
C34 C33 C38 C37 -0(3) no . . .
C38 C33 C34 C35 0(3) no . . .
C33 C34 C35 C36 0(4) no . . .
C34 C35 C36 C37 -1(4) no . . .
C35 C36 C37 C38 1(3) no . . .
C36 C37 C38 C33 -0(3) no . . .
N5 C39 C40 C41 -179.4(10) no . . .
N5 C39 C40 C45 0.1(17) no . . .
N5 C39 C44 C43 -179.2(10) no . . .
N5 C39 C44 C59 -2(2) no . . .
C40 C39 C44 C43 -3.8(19) no . . .
C40 C39 C44 C59 173.6(12) no . . .
C44 C39 C40 C41 5(2) no . . .
C44 C39 C40 C45 -175.2(11) no . . .
C39 C40 C41 C42 -4(2) no . . .
C39 C40 C45 C46 -154.8(11) no . . .
C39 C40 C45 C52 79.8(14) no . . .
C41 C40 C45 C46 24.7(16) no . . .
C41 C40 C45 C52 -100.7(13) no . . .
C45 C40 C41 C42 176.7(10) no . . .
C40 C41 C42 C43 1(2) no . . .
C40 C41 C42 C58 -177.9(12) no . . .
C41 C42 C43 C44 -0(3) no . . .
C58 C42 C43 C44 179.0(13) no . . .
C42 C43 C44 C39 1(3) no . . .
C42 C43 C44 C59 -175.9(14) no . . .
C39 C44 C59 C60 -79.0(16) no . . .
C39 C44 C59 C66 156.9(12) no . . .
C43 C44 C59 C60 98.1(17) no . . .
C43 C44 C59 C66 -26(2) no . . .
C40 C45 C46 C47 88.1(15) no . . .
C40 C45 C46 C51 -89.7(16) no . . .
C40 C45 C52 C53 -171.1(12) no . . .
C40 C45 C52 C57 8(2) no . . .
C46 C45 C52 C53 63.8(17) no . . .
C46 C45 C52 C57 -117.3(17) no . . .
C52 C45 C46 C47 -150.6(13) no . . .
C52 C45 C46 C51 32(2) no . . .
C45 C46 C47 C48 178.8(16) no . . .
C45 C46 C51 C50 178.7(14) no . . .
C47 C46 C51 C50 1(3) no . . .
C51 C46 C47 C48 -3(3) no . . .
C46 C47 C48 C49 3(3) no . . .
C47 C48 C49 C50 0(3) no . . .
C48 C49 C50 C51 -3(3) no . . .
C49 C50 C51 C46 2(3) no . . .
C45 C52 C53 C54 -177.0(13) no . . .
C45 C52 C57 C56 179.6(13) no . . .
C53 C52 C57 C56 -2(3) no . . .
C57 C52 C53 C54 4(3) no . . .
C52 C53 C54 C55 -5(3) no . . .
C53 C54 C55 C56 3(3) no . . .
C54 C55 C56 C57 -0(3) no . . .
C55 C56 C57 C52 -0(3) no . . .
C44 C59 C60 C61 -36(3) no . . .
C44 C59 C60 C65 145.5(16) no . . .
C44 C59 C66 C67 126.5(15) no . . .
C44 C59 C66 C71 -64(2) no . . .
C60 C59 C66 C67 3(2) no . . .
C60 C59 C66 C71 172.1(15) no . . .
C66 C59 C60 C61 91(2) no . . .
C66 C59 C60 C65 -87.8(19) no . . .
C59 C60 C61 C62 174.5(18) no . . .
C59 C60 C65 C64 -169.8(17) no . . .
C61 C60 C65 C64 12(4) no . . .
C65 C60 C61 C62 -7(4) no . . .
C60 C61 C62 C63 -2(5) no . . .
C61 C62 C63 C64 7(6) no . . .
C62 C63 C64 C65 -4(6) no . . .
C63 C64 C65 C60 -5(5) no . . .
C59 C66 C67 C68 -174(2) no . . .
C59 C66 C71 C70 179.1(18) no . . .
C67 C66 C71 C70 -11(4) no . . .
C71 C66 C67 C68 16(4) no . . .
C66 C67 C68 C69 -14(6) no . . .
C67 C68 C69 C70 7(5) no . . .
C68 C69 C70 C71 -2(4) no . . .
C69 C70 C71 C66 5(4) no . . .
