#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005657.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_7005657
loop_
_publ_author_name
'Kealey, Steven'
'Long, Nicholas J.'
'Miller, Philip W.'
'White, Andrew J. P.'
'Hitchcock, Peter B.'
'Gee, Antony'
_publ_section_title
;
 Variable coordination behaviour of pyrazole-containing N,P and N,P(O)
 ligands towards palladium(II).
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2823
_journal_page_last               2832
_journal_paper_doi               10.1039/b704051b
_journal_year                    2007
_chemical_formula_moiety         '(C42 H34 N4 P2 Pd), (Cl 04)2'
_chemical_formula_sum            'C42 H34 Cl2 N4 O8 P2 Pd'
_chemical_formula_weight         961.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8787(11)
_cell_length_b                   18.264(2)
_cell_length_c                   31.8160(14)
_cell_measurement_reflns_used    49226
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.9285
_cell_measurement_theta_min      3.6885
_cell_volume                     8064.7(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            102703
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.06785
_exptl_absorpt_correction_T_min  0.94916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
(compiled May 11 2006,17:41:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         13189
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+9.5835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                9927
_reflns_number_total             13189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704051b.txt
_cod_data_source_block           Compound_1c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8064.7(13)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7005657
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.596410(11) 0.631501(8) 0.874586(5) 0.02134(4) Uani 1 1 d . . .
N1 N 0.60435(13) 0.54150(10) 0.91418(6) 0.0272(4) Uani 1 1 d . . .
N2 N 0.60320(15) 0.47338(10) 0.89713(7) 0.0340(4) Uani 1 1 d D . .
H2 H 0.588(2) 0.4693(16) 0.8698(2) 0.040(8) Uiso 1 1 d D . .
C3 C 0.6068(2) 0.42243(14) 0.92754(9) 0.0431(6) Uani 1 1 d . . .
H3A H 0.6058 0.3709 0.9235 0.052 Uiso 1 1 calc R . .
C4 C 0.61199(19) 0.45763(14) 0.96497(9) 0.0407(6) Uani 1 1 d . . .
H4A H 0.6163 0.4359 0.9920 0.049 Uiso 1 1 calc R . .
C5 C 0.60974(15) 0.53251(12) 0.95573(7) 0.0283(4) Uani 1 1 d . . .
C6 C 0.60920(16) 0.59334(13) 0.98537(7) 0.0293(4) Uani 1 1 d . . .
C7 C 0.64761(19) 0.58046(16) 1.02555(8) 0.0400(6) Uani 1 1 d . . .
H7A H 0.6786 0.5351 1.0311 0.048 Uiso 1 1 calc R . .
C8 C 0.6416(2) 0.63178(18) 1.05705(8) 0.0473(7) Uani 1 1 d . . .
H8A H 0.6681 0.6216 1.0839 0.057 Uiso 1 1 calc R . .
C9 C 0.5969(2) 0.69812(16) 1.04958(8) 0.0416(6) Uani 1 1 d . . .
H9A H 0.5911 0.7332 1.0715 0.050 Uiso 1 1 calc R . .
C10 C 0.56046(19) 0.71315(14) 1.00962(7) 0.0349(5) Uani 1 1 d . . .
H10A H 0.5309 0.7592 1.0044 0.042 Uiso 1 1 calc R . .
C11 C 0.56663(16) 0.66189(13) 0.97725(7) 0.0278(4) Uani 1 1 d . . .
P12 P 0.51092(4) 0.68499(3) 0.926725(16) 0.02299(10) Uani 1 1 d . . .
C13 C 0.51029(17) 0.78424(12) 0.92719(6) 0.0271(4) Uani 1 1 d . . .
C14 C 0.59949(18) 0.81892(13) 0.92651(7) 0.0340(5) Uani 1 1 d . . .
H14A H 0.6568 0.7908 0.9242 0.041 Uiso 1 1 calc R . .
C15 C 0.6048(2) 0.89503(15) 0.92921(9) 0.0450(6) Uani 1 1 d . . .
H15A H 0.6657 0.9188 0.9287 0.054 Uiso 1 1 calc R . .
C16 C 0.5211(2) 0.93581(14) 0.93259(10) 0.0497(7) Uani 1 1 d . . .
H16A H 0.5247 0.9876 0.9349 0.060 Uiso 1 1 calc R . .
C17 C 0.4329(2) 0.90175(14) 0.93259(9) 0.0447(6) Uani 1 1 d . . .
H17A H 0.3758 0.9302 0.9346 0.054 Uiso 1 1 calc R . .
C18 C 0.42640(18) 0.82567(13) 0.92968(8) 0.0342(5) Uani 1 1 d . . .
H18A H 0.3652 0.8024 0.9294 0.041 Uiso 1 1 calc R . .
C19 C 0.38813(15) 0.65189(12) 0.93107(7) 0.0273(4) Uani 1 1 d . . .
C20 C 0.32752(18) 0.67613(14) 0.96333(8) 0.0359(5) Uani 1 1 d . . .
H20A H 0.3500 0.7110 0.9832 0.043 Uiso 1 1 calc R . .
C21 C 0.2343(2) 0.64892(16) 0.96611(9) 0.0477(7) Uani 1 1 d . . .
H21A H 0.1930 0.6655 0.9879 0.057 Uiso 1 1 calc R . .
C22 C 0.2010(2) 0.59803(17) 0.93745(11) 0.0526(8) Uani 1 1 d . . .
H22A H 0.1367 0.5804 0.9394 0.063 Uiso 1 1 calc R . .
C23 C 0.26117(19) 0.57267(15) 0.90595(10) 0.0450(6) Uani 1 1 d . . .
H23A H 0.2386 0.5371 0.8865 0.054 Uiso 1 1 calc R . .
C24 C 0.35481(17) 0.59934(13) 0.90284(8) 0.0329(5) Uani 1 1 d . . .
H24A H 0.3962 0.5816 0.8813 0.039 Uiso 1 1 calc R . .
N31 N 0.69684(13) 0.58640(10) 0.83373(6) 0.0253(3) Uani 1 1 d . . .
N32 N 0.77754(14) 0.55690(11) 0.85044(6) 0.0307(4) Uani 1 1 d D . .
H32 H 0.786(2) 0.5602(16) 0.87839(16) 0.046(8) Uiso 1 1 d D . .
C33 C 0.83984(18) 0.53840(15) 0.82024(9) 0.0423(6) Uani 1 1 d . . .
H33A H 0.9016 0.5171 0.8243 0.051 Uiso 1 1 calc R . .
C34 C 0.79890(18) 0.55552(15) 0.78246(8) 0.0405(6) Uani 1 1 d . . .
H34A H 0.8258 0.5481 0.7553 0.049 Uiso 1 1 calc R . .
C35 C 0.70927(16) 0.58611(12) 0.79195(7) 0.0271(4) Uani 1 1 d . . .
C36 C 0.63762(16) 0.61513(12) 0.76231(7) 0.0274(4) Uani 1 1 d . . .
C37 C 0.63920(19) 0.58823(14) 0.72123(8) 0.0373(5) Uani 1 1 d . . .
H37A H 0.6838 0.5509 0.7139 0.045 Uiso 1 1 calc R . .
C38 C 0.5771(2) 0.61501(16) 0.69107(8) 0.0438(6) Uani 1 1 d . . .
H38A H 0.5798 0.5966 0.6632 0.053 Uiso 1 1 calc R . .
C39 C 0.5111(2) 0.66849(16) 0.70144(8) 0.0427(6) Uani 1 1 d . . .
H39A H 0.4677 0.6865 0.6808 0.051 Uiso 1 1 calc R . .
C40 C 0.50816(19) 0.69598(14) 0.74207(7) 0.0353(5) Uani 1 1 d . . .
H40A H 0.4627 0.7330 0.7490 0.042 Uiso 1 1 calc R . .
C41 C 0.57091(16) 0.67014(12) 0.77282(6) 0.0265(4) Uani 1 1 d . . .
P42 P 0.57613(4) 0.71626(3) 0.823837(16) 0.02267(10) Uani 1 1 d . . .
C43 C 0.46534(17) 0.76784(14) 0.82595(7) 0.0323(5) Uani 1 1 d . . .
C44 C 0.38013(19) 0.72799(19) 0.82719(8) 0.0457(7) Uani 1 1 d . . .
H44A H 0.3822 0.6760 0.8260 0.055 Uiso 1 1 calc R . .
C45 C 0.2924(2) 0.7634(3) 0.83008(10) 0.0689(11) Uani 1 1 d . . .
H45A H 0.2345 0.7357 0.8310 0.083 Uiso 1 1 calc R . .
C46 C 0.2888(3) 0.8381(3) 0.83161(10) 0.0800(14) Uani 1 1 d . . .
H46A H 0.2284 0.8622 0.8337 0.096 Uiso 1 1 calc R . .
C47 C 0.3717(3) 0.8781(2) 0.83009(10) 0.0696(12) Uani 1 1 d . . .
H47A H 0.3681 0.9300 0.8309 0.084 Uiso 1 1 calc R . .
C48 C 0.4627(2) 0.84394(16) 0.82729(8) 0.0452(7) Uani 1 1 d . . .
H48A H 0.5203 0.8720 0.8263 0.054 Uiso 1 1 calc R . .
C49 C 0.67763(16) 0.77693(12) 0.81686(7) 0.0276(4) Uani 1 1 d . . .
C50 C 0.6773(2) 0.82603(14) 0.78316(8) 0.0393(6) Uani 1 1 d . . .
H50A H 0.6219 0.8301 0.7657 0.047 Uiso 1 1 calc R . .
C51 C 0.7575(2) 0.86856(16) 0.77529(9) 0.0513(7) Uani 1 1 d . . .
H51A H 0.7567 0.9033 0.7530 0.062 Uiso 1 1 calc R . .
C52 C 0.8384(2) 0.86063(17) 0.79964(10) 0.0537(8) Uani 1 1 d . . .
H52A H 0.8942 0.8888 0.7935 0.064 Uiso 1 1 calc R . .
C53 C 0.8398(2) 0.81233(16) 0.83288(10) 0.0476(7) Uani 1 1 d . . .
H53A H 0.8961 0.8077 0.8496 0.057 Uiso 1 1 calc R . .
C54 C 0.75890(17) 0.77028(13) 0.84204(8) 0.0340(5) Uani 1 1 d . . .
H54A H 0.7592 0.7375 0.8652 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.43003(4) 0.46476(3) 0.81130(2) 0.03815(13) Uani 1 1 d . . .
O11 O 0.50186(16) 0.51665(12) 0.82248(7) 0.0558(6) Uani 1 1 d . . .
O12 O 0.33637(15) 0.49552(14) 0.81641(7) 0.0604(6) Uani 1 1 d . . .
O13 O 0.44339(18) 0.44401(15) 0.76848(8) 0.0695(7) Uani 1 1 d . . .
O14 O 0.44123(18) 0.40204(13) 0.83830(9) 0.0736(8) Uani 1 1 d . . .
Cl2 Cl 0.88711(5) 0.65105(4) 0.935707(19) 0.04202(15) Uani 1 1 d . . .
O21 O 0.95662(19) 0.63233(13) 0.96664(8) 0.0672(7) Uani 1 1 d . . .
O22 O 0.81596(17) 0.59326(16) 0.93366(7) 0.0695(7) Uani 1 1 d . . .
O23 O 0.9332(2) 0.65519(18) 0.89620(8) 0.0848(9) Uani 1 1 d . . .
O24 O 0.8440(3) 0.71861(18) 0.94555(11) 0.1071(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N1 Pd N31 91.73(7) . . ?
N1 Pd P42 170.37(5) . . ?
N31 Pd P42 84.71(5) . . ?
N1 Pd P12 85.68(5) . . ?
N31 Pd P12 169.37(5) . . ?
P42 Pd P12 99.39(2) . . ?
C5 N1 N2 106.48(18) . . ?
C5 N1 Pd 134.62(16) . . ?
N2 N1 Pd 118.90(14) . . ?
C3 N2 N1 110.3(2) . . ?
N2 C3 C4 107.8(2) . . ?
C3 C4 C5 106.1(2) . . ?
N1 C5 C4 109.3(2) . . ?
N1 C5 C6 123.16(19) . . ?
C4 C5 C6 127.5(2) . . ?
C7 C6 C11 118.4(2) . . ?
C7 C6 C5 117.3(2) . . ?
C11 C6 C5 124.1(2) . . ?
C8 C7 C6 121.7(2) . . ?
C7 C8 C9 120.0(2) . . ?
C8 C9 C10 119.5(3) . . ?
C11 C10 C9 121.2(2) . . ?
C10 C11 C6 119.2(2) . . ?
C10 C11 P12 117.85(17) . . ?
C6 C11 P12 122.85(17) . . ?
C13 P12 C19 109.16(11) . . ?
C13 P12 C11 103.01(10) . . ?
C19 P12 C11 104.64(10) . . ?
C13 P12 Pd 116.14(7) . . ?
C19 P12 Pd 113.88(8) . . ?
C11 P12 Pd 108.82(8) . . ?
C18 C13 C14 119.9(2) . . ?
C18 C13 P12 123.27(18) . . ?
C14 C13 P12 116.80(17) . . ?
C13 C14 C15 120.0(2) . . ?
C16 C15 C14 119.8(3) . . ?
C17 C16 C15 120.3(2) . . ?
C16 C17 C18 120.6(3) . . ?
C13 C18 C17 119.4(2) . . ?
C24 C19 C20 119.4(2) . . ?
C24 C19 P12 119.50(17) . . ?
C20 C19 P12 121.03(19) . . ?
C21 C20 C19 119.6(3) . . ?
C22 C21 C20 120.7(3) . . ?
C21 C22 C23 120.1(3) . . ?
C22 C23 C24 119.9(3) . . ?
C23 C24 C19 120.3(2) . . ?
C35 N31 N32 106.36(17) . . ?
C35 N31 Pd 135.14(15) . . ?
N32 N31 Pd 117.91(14) . . ?
C33 N32 N31 110.7(2) . . ?
N32 C33 C34 107.8(2) . . ?
C33 C34 C35 105.8(2) . . ?
N31 C35 C34 109.3(2) . . ?
N31 C35 C36 123.22(19) . . ?
C34 C35 C36 127.5(2) . . ?
C37 C36 C41 118.9(2) . . ?
C37 C36 C35 117.6(2) . . ?
C41 C36 C35 123.42(19) . . ?
C38 C37 C36 121.1(2) . . ?
C39 C38 C37 120.0(2) . . ?
C38 C39 C40 119.9(2) . . ?
C39 C40 C41 120.9(2) . . ?
C40 C41 C36 119.1(2) . . ?
C40 C41 P42 119.46(17) . . ?
C36 C41 P42 120.89(16) . . ?
C43 P42 C49 110.42(11) . . ?
C43 P42 C41 103.86(11) . . ?
C49 P42 C41 101.78(10) . . ?
C43 P42 Pd 115.99(8) . . ?
C49 P42 Pd 114.33(8) . . ?
C41 P42 Pd 108.91(7) . . ?
C44 C43 C48 120.0(2) . . ?
C44 C43 P42 116.9(2) . . ?
C48 C43 P42 123.0(2) . . ?
C45 C44 C43 120.5(3) . . ?
C46 C45 C44 120.1(4) . . ?
C47 C46 C45 120.2(3) . . ?
C46 C47 C48 121.4(3) . . ?
C43 C48 C47 117.8(3) . . ?
C54 C49 C50 120.1(2) . . ?
C54 C49 P42 120.59(17) . . ?
C50 C49 P42 119.01(19) . . ?
C51 C50 C49 119.8(3) . . ?
C52 C51 C50 119.9(3) . . ?
C51 C52 C53 120.9(3) . . ?
C52 C53 C54 120.2(3) . . ?
C49 C54 C53 119.1(2) . . ?
O11 Cl1 O12 110.40(15) . . ?
O11 Cl1 O13 108.98(15) . . ?
O12 Cl1 O13 109.40(13) . . ?
O11 Cl1 O14 107.79(14) . . ?
O12 Cl1 O14 110.11(15) . . ?
O13 Cl1 O14 110.14(17) . . ?
O24 Cl2 O23 110.1(2) . . ?
O24 Cl2 O21 110.25(17) . . ?
O23 Cl2 O21 108.80(18) . . ?
O24 Cl2 O22 111.1(2) . . ?
O23 Cl2 O22 107.94(15) . . ?
O21 Cl2 O22 108.62(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N1 2.0738(17) . ?
Pd N31 2.0763(17) . ?
Pd P42 2.2545(6) . ?
Pd P12 2.2614(6) . ?
N1 C5 1.334(3) . ?
N1 N2 1.357(3) . ?
N2 C3 1.343(3) . ?
C3 C4 1.355(4) . ?
C4 C5 1.399(3) . ?
C5 C6 1.457(3) . ?
C6 C7 1.405(3) . ?
C6 C11 1.408(3) . ?
C7 C8 1.375(4) . ?
C8 C9 1.381(4) . ?
C9 C10 1.395(3) . ?
C10 C11 1.395(3) . ?
C11 P12 1.833(2) . ?
P12 C13 1.813(2) . ?
P12 C19 1.813(2) . ?
C13 C18 1.391(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.395(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.373(4) . ?
C17 C18 1.395(4) . ?
C19 C24 1.394(3) . ?
C19 C20 1.399(3) . ?
C20 C21 1.389(4) . ?
C21 C22 1.382(5) . ?
C22 C23 1.384(4) . ?
C23 C24 1.391(3) . ?
N31 C35 1.340(3) . ?
N31 N32 1.352(2) . ?
N32 C33 1.336(3) . ?
C33 C34 1.366(4) . ?
C34 C35 1.397(3) . ?
C35 C36 1.469(3) . ?
C36 C37 1.397(3) . ?
C36 C41 1.406(3) . ?
C37 C38 1.380(4) . ?
C38 C39 1.379(4) . ?
C39 C40 1.387(3) . ?
C40 C41 1.392(3) . ?
C41 P42 1.830(2) . ?
P42 C43 1.804(2) . ?
P42 C49 1.806(2) . ?
C43 C44 1.389(4) . ?
C43 C48 1.391(4) . ?
C44 C45 1.382(4) . ?
C45 C46 1.366(6) . ?
C46 C47 1.364(6) . ?
C47 C48 1.412(4) . ?
C49 C54 1.389(3) . ?
C49 C50 1.398(3) . ?
C50 C51 1.381(4) . ?
C51 C52 1.371(5) . ?
C52 C53 1.377(5) . ?
C53 C54 1.391(4) . ?
Cl1 O11 1.421(2) . ?
Cl1 O12 1.425(2) . ?
Cl1 O13 1.426(2) . ?
Cl1 O14 1.440(2) . ?
Cl2 O24 1.407(3) . ?
Cl2 O23 1.412(2) . ?
Cl2 O21 1.420(2) . ?
Cl2 O22 1.447(2) . ?
