#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320139.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_4320139
loop_
_publ_author_name
'Margarita López-Torres'
'Alberto Fernández'
'Jesús J. Fernández'
'Antonio Suárez'
'M Teresa Pereira'
'Juan M. Ortigueira'
'José M. Vila'
'H. Adams'
_publ_contact_author_address
;
      Departamento de Quimica Inorganica
      Universidad de Santiago de Compostela
      E-15076 Santiago de Compostela
      SPAIN
;
_publ_contact_author_name        'Dr. Jose M. Vila'
_publ_section_title
;
 Mono- and Dinuclear Five-coordinate Cyclometalated Palladium(II)
 Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4583
_journal_page_last               4587
_journal_paper_doi               10.1021/ic001094g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C47 H44.5 Cl2.5 N2 O4.5 P3 Pd'
_chemical_formula_weight         997.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                98.710(10)
_cell_angle_beta                 97.73(3)
_cell_angle_gamma                100.22(2)
_cell_formula_units_Z            4
_cell_length_a                   13.527(6)
_cell_length_b                   17.542(5)
_cell_length_c                   20.100(6)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.819
_cell_measurement_theta_min      9.919
_cell_volume                     4575(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18308
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        16.32
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.703
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16062
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_obs          0.0677
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1019P)²+5.8239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1987
_refine_ls_wR_factor_obs         0.1652
_reflns_number_observed          10273
_reflns_number_total             16069
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001094g_2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+5.8239P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+5.8239P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4575.4(28)
_cod_original_formula_sum        'C47 H44.50 Cl2.50 N2 O4.50 P3 Pd'
_cod_database_code               4320139
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 0.16965(4) 0.31916(3) 0.72242(3) 0.0419(2) Uani 1 d . .
P1 P 0.14553(14) 0.27608(10) 0.82296(9) 0.0458(4) Uani 1 d . .
P2 P 0.20778(14) 0.41992(11) 0.66137(9) 0.0470(4) Uani 1 d . .
P3 P 0.33692(14) 0.35537(11) 0.77262(10) 0.0504(5) Uani 1 d . .
N1 N 0.1268(5) 0.2079(3) 0.6184(3) 0.0520(15) Uani 1 d . .
N2 N 0.0342(5) 0.1948(4) 0.5935(3) 0.0538(15) Uani 1 d . .
C1 C 0.2654(6) 0.3101(5) 0.8847(4) 0.056(2) Uani 1 d . .
H1A H 0.2997(6) 0.2669(5) 0.8869(4) 0.080 Uiso 1 d R .
H1B H 0.2501(6) 0.3268(5) 0.9292(4) 0.080 Uiso 1 d R .
C2 C 0.3366(6) 0.3771(5) 0.8643(4) 0.064(2) Uani 1 d . .
H2B H 0.3128(6) 0.4252(5) 0.8753(4) 0.080 Uiso 1 d R .
H2C H 0.4046(6) 0.3839(5) 0.8887(4) 0.080 Uiso 1 d R .
C3 C 0.3946(6) 0.4452(5) 0.7442(4) 0.065(2) Uani 1 d . .
H3A H 0.4670(6) 0.4497(5) 0.7486(4) 0.080 Uiso 1 d R .
H3B H 0.3811(6) 0.4907(5) 0.7718(4) 0.080 Uiso 1 d R .
C4 C 0.3465(6) 0.4405(5) 0.6691(4) 0.060(2) Uani 1 d . .
H4A H 0.3693(6) 0.4893(5) 0.6544(4) 0.080 Uiso 1 d R .
H4B H 0.3674(6) 0.3992(5) 0.6407(4) 0.080 Uiso 1 d R .
C5 C 0.0167(5) 0.3031(4) 0.6842(3) 0.046(2) Uani 1 d . .
C6 C -0.0500(6) 0.3483(5) 0.7094(4) 0.057(2) Uani 1 d . .
H6A H -0.0255(6) 0.3879(5) 0.7496(4) 0.080 Uiso 1 d R .
C7 C -0.1499(6) 0.3373(5) 0.6768(4) 0.065(2) Uani 1 d . .
H7A H -0.1941(6) 0.3685(5) 0.6960(4) 0.080 Uiso 1 d R .
C8 C -0.1875(6) 0.2823(5) 0.6185(5) 0.071(2) Uani 1 d . .
H8A H -0.2563(6) 0.2768(5) 0.5960(5) 0.080 Uiso 1 d R .
C9 C -0.1238(6) 0.2358(5) 0.5920(4) 0.063(2) Uani 1 d . .
H9A H -0.1483(6) 0.1968(5) 0.5514(4) 0.080 Uiso 1 d R .
C10 C -0.0219(5) 0.2461(4) 0.6253(4) 0.050(2) Uani 1 d . .
C11 C 0.1792(7) 0.1511(5) 0.5879(4) 0.063(2) Uani 1 d . .
C12 C 0.1341(9) 0.0712(6) 0.5720(5) 0.090(3) Uani 1 d . .
H12A H 0.0662(9) 0.0541(6) 0.5806(5) 0.080 Uiso 1 d R .
C13 C 0.1911(13) 0.0190(7) 0.5457(7) 0.127(5) Uani 1 d . .
H13A H 0.1612(13) -0.0362(7) 0.5341(7) 0.080 Uiso 1 d R .
C14 C 0.2848(13) 0.0432(10) 0.5339(6) 0.121(5) Uani 1 d . .
H14A H 0.3227(13) 0.0057(10) 0.5160(6) 0.080 Uiso 1 d R .
C15 C 0.3301(9) 0.1203(9) 0.5476(5) 0.099(4) Uani 1 d . .
H15A H 0.3976(9) 0.1379(9) 0.5386(5) 0.080 Uiso 1 d R .
C16 C 0.2750(7) 0.1760(6) 0.5761(4) 0.078(3) Uani 1 d . .
H16A H 0.3043(7) 0.2313(6) 0.5871(4) 0.080 Uiso 1 d R .
C17 C 0.1104(6) 0.1720(4) 0.8255(4) 0.051(2) Uani 1 d . .
C18 C 0.1138(7) 0.1439(5) 0.8866(4) 0.073(2) Uani 1 d . .
H18A H 0.1360(7) 0.1810(5) 0.9285(4) 0.080 Uiso 1 d R .
C19 C 0.0877(8) 0.0655(6) 0.8880(5) 0.079(3) Uani 1 d . .
H19A H 0.0895(8) 0.0474(6) 0.9308(5) 0.080 Uiso 1 d R .
C20 C 0.0575(7) 0.0122(5) 0.8282(5) 0.068(2) Uani 1 d . .
H20A H 0.0410(7) -0.0432(5) 0.8288(5) 0.080 Uiso 1 d R .
C21 C 0.0524(7) 0.0380(5) 0.7672(4) 0.068(2) Uani 1 d . .
H21A H 0.0277(7) 0.0009(5) 0.7254(4) 0.080 Uiso 1 d R .
C22 C 0.0808(6) 0.1173(4) 0.7655(4) 0.056(2) Uani 1 d . .
H22A H 0.0811(6) 0.1347(4) 0.7225(4) 0.080 Uiso 1 d R .
C23 C 0.0510(6) 0.3204(4) 0.8625(3) 0.049(2) Uani 1 d . .
C24 C 0.0764(7) 0.3984(4) 0.8923(4) 0.057(2) Uani 1 d . .
H24A H 0.1456(7) 0.4258(4) 0.8966(4) 0.080 Uiso 1 d R .
C25 C 0.0058(9) 0.4376(5) 0.9171(4) 0.074(3) Uani 1 d . .
H25A H 0.0246(9) 0.4924(5) 0.9374(4) 0.080 Uiso 1 d R .
C26 C -0.0923(9) 0.3978(7) 0.9122(5) 0.088(3) Uani 1 d . .
H26A H -0.1435(9) 0.4249(7) 0.9268(5) 0.080 Uiso 1 d R .
C27 C -0.1184(7) 0.3183(7) 0.8839(5) 0.080(3) Uani 1 d . .
H27A H -0.1858(7) 0.2892(7) 0.8834(5) 0.080 Uiso 1 d R .
C28 C -0.0467(6) 0.2800(5) 0.8583(4) 0.064(2) Uani 1 d . .
H28A H -0.0649(6) 0.2255(5) 0.8370(4) 0.080 Uiso 1 d R .
C29 C 0.4208(6) 0.2865(5) 0.7630(4) 0.063(2) Uani 1 d . .
C30 C 0.3817(8) 0.2079(6) 0.7374(4) 0.079(3) Uani 1 d . .
H30A H 0.3093(8) 0.1914(6) 0.7232(4) 0.080 Uiso 1 d R .
C31 C 0.4400(13) 0.1532(8) 0.7307(6) 0.123(5) Uani 1 d . .
H31A H 0.4100(13) 0.0991(8) 0.7122(6) 0.080 Uiso 1 d R .
C32 C 0.5410(18) 0.1748(12) 0.7502(7) 0.167(10) Uani 1 d . .
H32A H 0.5831(18) 0.1362(12) 0.7461(7) 0.080 Uiso 1 d R .
C33 C 0.5846(9) 0.2511(12) 0.7770(8) 0.146(7) Uani 1 d . .
H33A H 0.6574(9) 0.2659(12) 0.7892(8) 0.080 Uiso 1 d R .
C34 C 0.5248(7) 0.3099(8) 0.7850(6) 0.100(4) Uani 1 d . .
H34A H 0.5545(7) 0.3636(8) 0.8054(6) 0.080 Uiso 1 d R .
C35 C 0.1851(6) 0.5144(4) 0.7018(4) 0.056(2) Uani 1 d . .
C36 C 0.2019(7) 0.5803(5) 0.6714(5) 0.070(2) Uani 1 d . .
H36A H 0.2200(7) 0.5753(5) 0.6265(5) 0.080 Uiso 1 d R .
C37 C 0.1938(8) 0.6531(5) 0.7067(6) 0.090(3) Uani 1 d . .
H37A H 0.2056(8) 0.6992(5) 0.6862(6) 0.080 Uiso 1 d R .
C38 C 0.1672(9) 0.6587(6) 0.7720(6) 0.095(3) Uani 1 d . .
H38A H 0.1612(9) 0.7087(6) 0.7964(6) 0.080 Uiso 1 d R .
C39 C 0.1503(8) 0.5943(5) 0.8004(5) 0.083(3) Uani 1 d . .
H39A H 0.1318(8) 0.5985(5) 0.8450(5) 0.080 Uiso 1 d R .
C40 C 0.1591(7) 0.5213(5) 0.7665(4) 0.068(2) Uani 1 d . .
H40A H 0.1472(7) 0.4755(5) 0.7873(4) 0.080 Uiso 1 d R .
C41 C 0.1535(6) 0.4091(4) 0.5714(4) 0.057(2) Uani 1 d . .
C42 C 0.0527(7) 0.4065(6) 0.5534(4) 0.074(2) Uani 1 d . .
H42A H 0.0120(7) 0.4128(6) 0.5887(4) 0.080 Uiso 1 d R .
C43 C 0.0064(8) 0.3944(6) 0.4860(5) 0.087(3) Uani 1 d . .
H43A H -0.0656(8) 0.3914(6) 0.4746(5) 0.080 Uiso 1 d R .
C44 C 0.0632(12) 0.3876(8) 0.4363(6) 0.121(4) Uani 1 d . .
H44A H 0.0322(12) 0.3779(8) 0.3892(6) 0.080 Uiso 1 d R .
C45 C 0.1631(13) 0.3937(15) 0.4546(6) 0.247(14) Uani 1 d . .
H45A H 0.2042(13) 0.3923(15) 0.4193(6) 0.080 Uiso 1 d R .
C46 C 0.2099(10) 0.4035(11) 0.5207(5) 0.161(7) Uani 1 d . .
H46A H 0.2816(10) 0.4049(11) 0.5315(5) 0.080 Uiso 1 d R .
Pd1A Pd 0.31581(4) 0.16387(3) 0.19759(3) 0.0430(2) Uani 1 d . .
P1A P 0.28436(14) 0.14030(11) 0.30317(9) 0.0471(4) Uani 1 d . .
P2A P 0.45468(14) 0.19104(11) 0.14084(10) 0.0489(4) Uani 1 d . .
P3A P 0.36537(15) 0.29367(11) 0.25254(9) 0.0481(4) Uani 1 d . .
N1A N 0.1730(4) 0.1512(3) 0.1116(3) 0.0468(14) Uani 1 d . .
N2A N 0.1350(5) 0.0812(3) 0.0827(3) 0.0535(15) Uani 1 d . .
C1A C 0.3727(6) 0.2187(4) 0.3647(4) 0.058(2) Uani 1 d . .
H1AA H 0.4406(6) 0.2092(4) 0.3658(4) 0.080 Uiso 1 d R .
H1AB H 0.3554(6) 0.2180(4) 0.4095(4) 0.080 Uiso 1 d R .
C2A C 0.3697(7) 0.2983(5) 0.3454(4) 0.066(2) Uani 1 d . .
H2AB H 0.3103(7) 0.3154(5) 0.3584(4) 0.080 Uiso 1 d R .
H2AC H 0.4287(7) 0.3361(5) 0.3695(4) 0.080 Uiso 1 d R .
C3A C 0.4958(6) 0.3267(4) 0.2386(4) 0.058(2) Uani 1 d . .
H3AA H 0.5418(6) 0.3056(4) 0.2679(4) 0.080 Uiso 1 d R .
H3AB H 0.5142(6) 0.3831(4) 0.2496(4) 0.080 Uiso 1 d R .
C4A C 0.5052(6) 0.2978(4) 0.1633(4) 0.060(2) Uani 1 d . .
H4AA H 0.4665(6) 0.3244(4) 0.1342(4) 0.080 Uiso 1 d R .
H4AB H 0.5750(6) 0.3094(4) 0.1568(4) 0.080 Uiso 1 d R .
C5A C 0.2798(5) 0.0471(4) 0.1531(4) 0.047(2) Uani 1 d . .
C6A C 0.3333(7) -0.0128(4) 0.1651(4) 0.062(2) Uani 1 d . .
H6AA H 0.3921(7) -0.0013(4) 0.2003(4) 0.080 Uiso 1 d R .
C7A C 0.3001(8) -0.0889(5) 0.1269(5) 0.079(3) Uani 1 d . .
H7AA H 0.3389(8) -0.1286(5) 0.1341(5) 0.080 Uiso 1 d R .
C8A C 0.2135(9) -0.1073(5) 0.0768(5) 0.086(3) Uani 1 d . .
H8AA H 0.1905(9) -0.1599(5) 0.0514(5) 0.080 Uiso 1 d R .
C9A C 0.1600(7) -0.0501(5) 0.0656(4) 0.072(2) Uani 1 d . .
H9AA H 0.0990(7) -0.0623(5) 0.0322(4) 0.080 Uiso 1 d R .
C10A C 0.1937(6) 0.0267(4) 0.1020(4) 0.054(2) Uani 1 d . .
C11A C 0.1152(6) 0.2077(4) 0.0917(3) 0.051(2) Uani 1 d . .
C12A C 0.0101(6) 0.1931(5) 0.0881(4) 0.063(2) Uani 1 d . .
H12B H -0.0255(6) 0.1448(5) 0.0979(4) 0.080 Uiso 1 d R .
C13A C -0.0419(7) 0.2508(6) 0.0705(4) 0.080(3) Uani 1 d . .
H13B H -0.1144(7) 0.2429(6) 0.0683(4) 0.080 Uiso 1 d R .
C14A C 0.0102(10) 0.3189(6) 0.0556(4) 0.081(3) Uani 1 d . .
H14B H -0.0267(10) 0.3583(6) 0.0439(4) 0.080 Uiso 1 d R .
C15A C 0.1122(9) 0.3317(5) 0.0574(4) 0.080(3) Uani 1 d . .
H15B H 0.1463(9) 0.3790(5) 0.0449(4) 0.080 Uiso 1 d R .
C16A C 0.1667(7) 0.2764(4) 0.0775(4) 0.059(2) Uani 1 d . .
H16B H 0.2395(7) 0.2855(4) 0.0810(4) 0.080 Uiso 1 d R .
C17A C 0.1599(5) 0.1491(4) 0.3252(3) 0.048(2) Uani 1 d . .
C18A C 0.0887(5) 0.1718(4) 0.2794(4) 0.052(2) Uani 1 d . .
H18B H 0.1042(5) 0.1794(4) 0.2353(4) 0.080 Uiso 1 d R .
C19A C -0.0032(6) 0.1836(5) 0.2968(5) 0.070(2) Uani 1 d . .
H19B H -0.0518(6) 0.1982(5) 0.2642(5) 0.080 Uiso 1 d R .
C20A C -0.0266(7) 0.1744(6) 0.3590(5) 0.080(3) Uani 1 d . .
H20B H -0.0896(7) 0.1853(6) 0.3712(5) 0.080 Uiso 1 d R .
C21A C 0.0437(8) 0.1507(6) 0.4052(5) 0.086(3) Uani 1 d . .
H21B H 0.0264(8) 0.1421(6) 0.4486(5) 0.080 Uiso 1 d R .
C22A C 0.1355(6) 0.1380(5) 0.3888(4) 0.068(2) Uani 1 d . .
H22B H 0.1833(6) 0.1220(5) 0.4209(4) 0.080 Uiso 1 d R .
C23A C 0.3086(6) 0.0506(5) 0.3314(4) 0.055(2) Uani 1 d . .
C24A C 0.2335(8) -0.0176(6) 0.3114(5) 0.078(3) Uani 1 d . .
H24B H 0.1712(8) -0.0160(6) 0.2830(5) 0.080 Uiso 1 d R .
C25A C 0.2501(10) -0.0876(6) 0.3331(6) 0.104(4) Uani 1 d . .
H25B H 0.1988(10) -0.1349(6) 0.3188(6) 0.080 Uiso 1 d R .
C26A C 0.3384(11) -0.0894(8) 0.3741(6) 0.107(4) Uani 1 d . .
H26B H 0.3482(11) -0.1365(8) 0.3906(6) 0.080 Uiso 1 d R .
C27A C 0.4116(9) -0.0237(7) 0.3909(5) 0.090(3) Uani 1 d . .
H27B H 0.4743(9) -0.0262(7) 0.4184(5) 0.080 Uiso 1 d R .
C28A C 0.4002(7) 0.0469(6) 0.3700(5) 0.075(3) Uani 1 d . .
H28B H 0.4545(7) 0.0924(6) 0.3821(5) 0.080 Uiso 1 d R .
C29A C 0.2947(6) 0.3694(4) 0.2342(3) 0.049(2) Uani 1 d . .
C30A C 0.1993(7) 0.3669(5) 0.2553(4) 0.065(2) Uani 1 d . .
H30B H 0.1736(7) 0.3262(5) 0.2791(4) 0.080 Uiso 1 d R .
C31A C 0.1423(8) 0.4227(6) 0.2418(5) 0.079(3) Uani 1 d . .
H31B H 0.0785(8) 0.4217(6) 0.2579(5) 0.080 Uiso 1 d R .
C32A C 0.1765(9) 0.4796(6) 0.2067(5) 0.083(3) Uani 1 d . .
H32B H 0.1361(9) 0.5177(6) 0.1974(5) 0.080 Uiso 1 d R .
C33A C 0.2686(8) 0.4826(5) 0.1841(5) 0.077(3) Uani 1 d . .
H33B H 0.2918(8) 0.5225(5) 0.1588(5) 0.080 Uiso 1 d R .
C34A C 0.3290(7) 0.4261(4) 0.1978(4) 0.061(2) Uani 1 d . .
H34C H 0.3932(7) 0.4277(4) 0.1821(4) 0.080 Uiso 1 d R .
C35A C 0.4414(6) 0.1665(5) 0.0478(4) 0.061(2) Uani 1 d . .
C36A C 0.4052(10) 0.0897(7) 0.0179(5) 0.114(4) Uani 1 d . .
H36B H 0.3859(10) 0.0517(7) 0.0459(5) 0.080 Uiso 1 d R .
C37A C 0.3964(12) 0.0676(8) -0.0505(6) 0.146(6) Uani 1 d . .
H37B H 0.3698(12) 0.0135(8) -0.0712(6) 0.080 Uiso 1 d R .
C38A C 0.4264(10) 0.1191(9) -0.0912(5) 0.113(4) Uani 1 d . .
H38B H 0.4208(10) 0.1026(9) -0.1396(5) 0.080 Uiso 1 d R .
C39A C 0.4627(10) 0.1943(8) -0.0625(5) 0.099(3) Uani 1 d . .
H39B H 0.4835(10) 0.2321(8) -0.0903(5) 0.080 Uiso 1 d R .
C40A C 0.4707(8) 0.2188(6) 0.0076(5) 0.081(3) Uani 1 d . .
H40B H 0.4985(8) 0.2728(6) 0.0282(5) 0.080 Uiso 1 d R .
C41A C 0.5637(6) 0.1498(4) 0.1719(4) 0.061(2) Uani 1 d . .
C42A C 0.5685(7) 0.1202(5) 0.2321(5) 0.071(2) Uani 1 d . .
H42B H 0.5128(7) 0.1208(5) 0.2571(5) 0.080 Uiso 1 d R .
C43A C 0.6500(8) 0.0913(6) 0.2559(6) 0.094(3) Uani 1 d . .
H43B H 0.6518(8) 0.0707(6) 0.2976(6) 0.080 Uiso 1 d R .
C44A C 0.7288(9) 0.0897(6) 0.2221(8) 0.105(4) Uani 1 d . .
H44B H 0.7859(9) 0.0681(6) 0.2386(8) 0.080 Uiso 1 d R .
C45A C 0.7272(7) 0.1182(6) 0.1628(8) 0.106(4) Uani 1 d . .
H45B H 0.7847(7) 0.1187(6) 0.1395(8) 0.080 Uiso 1 d R .
C46A C 0.6456(7) 0.1493(5) 0.1362(6) 0.081(3) Uani 1 d . .
H46B H 0.6445(7) 0.1687(5) 0.0940(6) 0.080 Uiso 1 d R .
Cl1 Cl 0.6755(2) 0.4104(2) 0.0090(2) 0.1020(9) Uani 1 d D .
O1 O 0.6050(14) 0.3899(9) -0.0442(8) 0.330(13) Uani 1 d D .
O2 O 0.7214(12) 0.3490(8) 0.0123(9) 0.257(8) Uani 1 d D .
O3 O 0.6364(10) 0.4205(6) 0.0668(6) 0.192(5) Uani 1 d D .
O4 O 0.7383(9) 0.4787(6) 0.0034(6) 0.200(6) Uani 1 d D .
Cl2 Cl 0.6760(2) 0.2389(3) 0.43076(13) 0.1264(14) Uani 1 d D .
O5 O 0.6180(6) 0.2421(7) 0.3685(4) 0.165(4) Uani 1 d D .
O6 O 0.7240(9) 0.3185(8) 0.4624(5) 0.214(7) Uani 1 d D .
O7 O 0.6172(7) 0.2109(6) 0.4763(5) 0.148(4) Uani 1 d D .
O8 O 0.7562(8) 0.2036(10) 0.4210(6) 0.235(8) Uani 1 d D .
C1X C 0.4139(8) 0.6184(6) 0.4318(5) 0.102(4) Uani 1 d D .
H1XA H 0.3601(8) 0.6326(6) 0.4547(5) 0.080 Uiso 1 d R .
Cl1S Cl 0.5114(4) 0.6056(4) 0.4866(2) 0.238(3) Uani 1 d D .
Cl2S Cl 0.3707(4) 0.5404(3) 0.3695(3) 0.213(3) Uani 1 d D .
Cl3S Cl 0.4612(5) 0.6879(4) 0.3868(4) 0.254(4) Uani 1 d D .
O1S O 0.5999(13) 0.5928(9) -0.0465(9) 0.223(6) Uiso 1 d . .
H1S H 0.6469(96) 0.5784(28) -0.0249(77) 0.267 Uiso 1 calc R .
C1S C 0.5428(20) 0.5314(15) -0.0913(13) 0.279(13) Uiso 1 d . .
H1S1 H 0.5141(127) 0.4920(54) -0.0672(14) 0.334 Uiso 1 calc R .
H1S2 H 0.5844(39) 0.5097(75) -0.1212(67) 0.334 Uiso 1 calc R .
H1S3 H 0.4890(95) 0.5485(28) -0.1176(73) 0.334 Uiso 1 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 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
C5 Pd1 P3 171.3(2) . . ?
C5 Pd1 P1 95.2(2) . . ?
P3 Pd1 P1 84.43(8) . . ?
C5 Pd1 P2 91.0(2) . . ?
P3 Pd1 P2 85.30(7) . . ?
P1 Pd1 P2 151.06(7) . . ?
C5 Pd1 N1 71.7(2) . . ?
P3 Pd1 N1 116.4(2) . . ?
P1 Pd1 N1 113.25(14) . . ?
P2 Pd1 N1 95.55(14) . . ?
C17 P1 C23 104.9(3) . . ?
C17 P1 C1 104.0(3) . . ?
C23 P1 C1 105.4(4) . . ?
C17 P1 Pd1 121.2(2) . . ?
C23 P1 Pd1 111.6(2) . . ?
C1 P1 Pd1 108.5(2) . . ?
C41 P2 C4 108.2(4) . . ?
C41 P2 C35 105.1(3) . . ?
C4 P2 C35 101.5(4) . . ?
C41 P2 Pd1 121.3(3) . . ?
C4 P2 Pd1 105.3(3) . . ?
C35 P2 Pd1 113.6(3) . . ?
C29 P3 C2 104.6(4) . . ?
C29 P3 C3 107.8(4) . . ?
C2 P3 C3 109.3(4) . . ?
C29 P3 Pd1 120.1(3) . . ?
C2 P3 Pd1 105.9(3) . . ?
C3 P3 Pd1 108.8(3) . . ?
N2 N1 C11 112.9(6) . . ?
N2 N1 Pd1 111.1(4) . . ?
C11 N1 Pd1 135.4(5) . . ?
N1 N2 C10 114.8(6) . . ?
C2 C1 P1 112.0(5) . . ?
C1 C2 P3 109.2(5) . . ?
C4 C3 P3 108.1(5) . . ?
C3 C4 P2 109.4(5) . . ?
C6 C5 C10 117.3(6) . . ?
C6 C5 Pd1 125.2(5) . . ?
C10 C5 Pd1 117.4(5) . . ?
C7 C6 C5 121.0(7) . . ?
C8 C7 C6 121.9(7) . . ?
C7 C8 C9 118.9(7) . . ?
C8 C9 C10 119.7(8) . . ?
C5 C10 N2 124.8(6) . . ?
C5 C10 C9 121.2(7) . . ?
N2 C10 C9 114.0(7) . . ?
C16 C11 C12 120.2(9) . . ?
C16 C11 N1 118.8(8) . . ?
C12 C11 N1 121.0(8) . . ?
C13 C12 C11 118.0(12) . . ?
C14 C13 C12 121.9(13) . . ?
C13 C14 C15 121.6(11) . . ?
C14 C15 C16 118.3(11) . . ?
C11 C16 C15 120.0(11) . . ?
C22 C17 C18 117.7(7) . . ?
C22 C17 P1 120.3(5) . . ?
C18 C17 P1 122.0(6) . . ?
C19 C18 C17 121.6(8) . . ?
C18 C19 C20 120.0(8) . . ?
C21 C20 C19 119.8(8) . . ?
C20 C21 C22 120.3(8) . . ?
C21 C22 C17 120.5(7) . . ?
C28 C23 C24 119.3(7) . . ?
C28 C23 P1 121.9(6) . . ?
C24 C23 P1 118.6(6) . . ?
C23 C24 C25 121.7(9) . . ?
C26 C25 C24 119.4(9) . . ?
C25 C26 C27 119.6(9) . . ?
C28 C27 C26 120.3(9) . . ?
C23 C28 C27 119.8(8) . . ?
C30 C29 C34 118.3(9) . . ?
C30 C29 P3 120.4(7) . . ?
C34 C29 P3 121.2(8) . . ?
C31 C30 C29 123.3(12) . . ?
C32 C31 C30 119.5(14) . . ?
C31 C32 C33 120.4(13) . . ?
C32 C33 C34 121.2(14) . . ?
C29 C34 C33 117.3(12) . . ?
C36 C35 C40 119.8(7) . . ?
C36 C35 P2 121.0(6) . . ?
C40 C35 P2 119.0(6) . . ?
C35 C36 C37 119.5(9) . . ?
C36 C37 C38 119.8(9) . . ?
C39 C38 C37 119.9(9) . . ?
C38 C39 C40 121.3(10) . . ?
C35 C40 C39 119.7(8) . . ?
C42 C41 C46 117.5(8) . . ?
C42 C41 P2 119.6(6) . . ?
C46 C41 P2 122.9(7) . . ?
C41 C42 C43 122.2(9) . . ?
C44 C43 C42 119.5(10) . . ?
C45 C44 C43 118.0(11) . . ?
C44 C45 C46 123.6(12) . . ?
C41 C46 C45 119.2(12) . . ?
C5A Pd1A P1A 94.2(2) . . ?
C5A Pd1A P3A 176.1(2) . . ?
P1A Pd1A P3A 84.10(7) . . ?
C5A Pd1A P2A 93.4(2) . . ?
P1A Pd1A P2A 139.02(7) . . ?
P3A Pd1A P2A 85.70(7) . . ?
C5A Pd1A N1A 74.4(2) . . ?
P1A Pd1A N1A 117.26(15) . . ?
P3A Pd1A N1A 109.50(14) . . ?
P2A Pd1A N1A 103.6(2) . . ?
C23A P1A C17A 104.4(3) . . ?
C23A P1A C1A 103.6(4) . . ?
C17A P1A C1A 103.6(3) . . ?
C23A P1A Pd1A 120.1(2) . . ?
C17A P1A Pd1A 117.9(2) . . ?
C1A P1A Pd1A 105.2(3) . . ?
C35A P2A C41A 104.0(4) . . ?
C35A P2A C4A 105.8(4) . . ?
C41A P2A C4A 102.7(4) . . ?
C35A P2A Pd1A 121.7(3) . . ?
C41A P2A Pd1A 113.7(3) . . ?
C4A P2A Pd1A 107.0(3) . . ?
C29A P3A C3A 107.3(4) . . ?
C29A P3A C2A 103.1(3) . . ?
C3A P3A C2A 107.3(4) . . ?
C29A P3A Pd1A 122.9(2) . . ?
C3A P3A Pd1A 106.1(2) . . ?
C2A P3A Pd1A 109.4(3) . . ?
N2A N1A C11A 114.0(6) . . ?
N2A N1A Pd1A 114.1(4) . . ?
C11A N1A Pd1A 131.5(4) . . ?
N1A N2A C10A 113.3(6) . . ?
C2A C1A P1A 111.0(5) . . ?
C1A C2A P3A 111.1(5) . . ?
C4A C3A P3A 110.1(5) . . ?
C3A C4A P2A 109.1(5) . . ?
C10A C5A C6A 117.1(6) . . ?
C10A C5A Pd1A 114.5(5) . . ?
C6A C5A Pd1A 128.3(5) . . ?
C7A C6A C5A 120.3(8) . . ?
C8A C7A C6A 121.0(8) . . ?
C9A C8A C7A 119.1(8) . . ?
C8A C9A C10A 120.5(8) . . ?
C9A C10A C5A 121.8(7) . . ?
C9A C10A N2A 114.9(7) . . ?
C5A C10A N2A 123.3(6) . . ?
C16A C11A C12A 121.2(7) . . ?
C16A C11A N1A 118.2(7) . . ?
C12A C11A N1A 120.5(7) . . ?
C11A C12A C13A 118.2(8) . . ?
C14A C13A C12A 120.1(9) . . ?
C15A C14A C13A 121.4(9) . . ?
C14A C15A C16A 119.7(9) . . ?
C11A C16A C15A 119.3(9) . . ?
C18A C17A C22A 118.4(7) . . ?
C18A C17A P1A 119.8(5) . . ?
C22A C17A P1A 121.7(5) . . ?
C19A C18A C17A 120.7(7) . . ?
C20A C19A C18A 121.2(8) . . ?
C19A C20A C21A 118.7(8) . . ?
C22A C21A C20A 121.1(8) . . ?
C21A C22A C17A 119.8(8) . . ?
C28A C23A C24A 118.8(8) . . ?
C28A C23A P1A 122.6(7) . . ?
C24A C23A P1A 118.5(6) . . ?
C23A C24A C25A 119.6(10) . . ?
C26A C25A C24A 120.9(12) . . ?
C27A C26A C25A 118.7(10) . . ?
C26A C27A C28A 122.9(10) . . ?
C23A C28A C27A 118.9(10) . . ?
C34A C29A C30A 119.2(7) . . ?
C34A C29A P3A 122.3(6) . . ?
C30A C29A P3A 118.4(6) . . ?
C31A C30A C29A 120.5(8) . . ?
C32A C31A C30A 120.5(9) . . ?
C31A C32A C33A 120.3(9) . . ?
C32A C33A C34A 120.2(9) . . ?
C29A C34A C33A 119.2(8) . . ?
C40A C35A C36A 118.2(9) . . ?
C40A C35A P2A 124.1(7) . . ?
C36A C35A P2A 117.5(7) . . ?
C37A C36A C35A 120.3(11) . . ?
C38A C37A C36A 122.1(12) . . ?
C39A C38A C37A 118.1(10) . . ?
C38A C39A C40A 120.8(10) . . ?
C35A C40A C39A 120.4(10) . . ?
C42A C41A C46A 118.3(8) . . ?
C42A C41A P2A 121.0(6) . . ?
C46A C41A P2A 120.7(7) . . ?
C43A C42A C41A 121.1(10) . . ?
C44A C43A C42A 121.5(11) . . ?
C43A C44A C45A 119.2(10) . . ?
C44A C45A C46A 121.7(11) . . ?
C45A C46A C41A 118.2(11) . . ?
O1 Cl1 O2 106.4(10) . . ?
O1 Cl1 O3 111.7(12) . . ?
O2 Cl1 O3 105.1(9) . . ?
O1 Cl1 O4 108.8(9) . . ?
O2 Cl1 O4 114.7(9) . . ?
O3 Cl1 O4 110.1(6) . . ?
O8 Cl2 O7 115.7(8) . . ?
O8 Cl2 O5 111.3(6) . . ?
O7 Cl2 O5 112.8(6) . . ?
O8 Cl2 O6 103.5(9) . . ?
O7 Cl2 O6 105.3(6) . . ?
O5 Cl2 O6 107.4(8) . . ?
Cl1S C1X Cl2S 112.1(6) . . ?
Cl1S C1X Cl3S 107.3(7) . . ?
Cl2S C1X Cl3S 101.0(6) . . ?
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
Pd1 C5 2.062(7) . ?
Pd1 P3 2.285(2) . ?
Pd1 P1 2.305(2) . ?
Pd1 P2 2.324(2) . ?
Pd1 N1 2.560(6) . ?
P1 C17 1.814(7) . ?
P1 C23 1.819(7) . ?
P1 C1 1.848(7) . ?
P2 C41 1.825(8) . ?
P2 C4 1.827(8) . ?
P2 C35 1.828(8) . ?
P3 C29 1.806(8) . ?
P3 C2 1.825(8) . ?
P3 C3 1.837(8) . ?
N1 N2 1.251(8) . ?
N1 C11 1.433(9) . ?
N2 C10 1.410(9) . ?
C1 C2 1.527(11) . ?
C3 C4 1.546(11) . ?
C5 C6 1.399(9) . ?
C5 C10 1.402(10) . ?
C6 C7 1.387(10) . ?
C7 C8 1.372(11) . ?
C8 C9 1.390(11) . ?
C9 C10 1.417(10) . ?
C11 C16 1.358(12) . ?
C11 C12 1.394(12) . ?
C12 C13 1.389(14) . ?
C13 C14 1.33(2) . ?
C14 C15 1.35(2) . ?
C15 C16 1.429(13) . ?
C17 C22 1.385(10) . ?
C17 C18 1.388(10) . ?
C18 C19 1.364(12) . ?
C19 C20 1.370(12) . ?
C20 C21 1.367(11) . ?
C21 C22 1.382(10) . ?
C23 C28 1.370(11) . ?
C23 C24 1.371(10) . ?
C24 C25 1.374(11) . ?
C25 C26 1.369(14) . ?
C26 C27 1.388(14) . ?
C27 C28 1.385(12) . ?
C29 C30 1.377(12) . ?
C29 C34 1.384(12) . ?
C30 C31 1.349(13) . ?
C31 C32 1.34(2) . ?
C32 C33 1.36(2) . ?
C33 C34 1.42(2) . ?
C35 C36 1.385(10) . ?
C35 C40 1.386(11) . ?
C36 C37 1.394(12) . ?
C37 C38 1.401(14) . ?
C38 C39 1.340(13) . ?
C39 C40 1.388(11) . ?
C41 C42 1.355(11) . ?
C41 C46 1.355(12) . ?
C42 C43 1.383(12) . ?
C43 C44 1.342(15) . ?
C44 C45 1.33(2) . ?
C45 C46 1.37(2) . ?
Pd1A C5A 2.052(6) . ?
Pd1A P1A 2.303(2) . ?
Pd1A P3A 2.313(2) . ?
Pd1A P2A 2.341(2) . ?
Pd1A N1A 2.366(5) . ?
P1A C23A 1.819(7) . ?
P1A C17A 1.823(7) . ?
P1A C1A 1.831(7) . ?
P2A C35A 1.831(8) . ?
P2A C41A 1.832(8) . ?
P2A C4A 1.839(7) . ?
P3A C29A 1.822(7) . ?
P3A C3A 1.829(8) . ?
P3A C2A 1.848(8) . ?
N1A N2A 1.261(7) . ?
N1A C11A 1.437(8) . ?
N2A C10A 1.412(9) . ?
C1A C2A 1.511(10) . ?
C3A C4A 1.552(11) . ?
C5A C10A 1.399(10) . ?
C5A C6A 1.408(9) . ?
C6A C7A 1.399(11) . ?
C7A C8A 1.394(13) . ?
C8A C9A 1.365(12) . ?
C9A C10A 1.397(10) . ?
C11A C16A 1.372(10) . ?
C11A C12A 1.388(11) . ?
C12A C13A 1.391(11) . ?
C13A C14A 1.372(13) . ?
C14A C15A 1.353(14) . ?
C15A C16A 1.392(11) . ?
C17A C18A 1.394(9) . ?
C17A C22A 1.397(10) . ?
C18A C19A 1.377(11) . ?
C19A C20A 1.356(12) . ?
C20A C21A 1.400(13) . ?
C21A C22A 1.372(11) . ?
C23A C28A 1.388(11) . ?
C23A C24A 1.392(12) . ?
C24A C25A 1.408(12) . ?
C25A C26A 1.37(2) . ?
C26A C27A 1.34(2) . ?
C27A C28A 1.394(12) . ?
C29A C34A 1.376(10) . ?
C29A C30A 1.406(11) . ?
C30A C31A 1.384(11) . ?
C31A C32A 1.359(13) . ?
C32A C33A 1.377(13) . ?
C33A C34A 1.426(11) . ?
C35A C40A 1.354(11) . ?
C35A C36A 1.363(12) . ?
C36A C37A 1.354(15) . ?
C37A C38A 1.35(2) . ?
C38A C39A 1.33(2) . ?
C39A C40A 1.393(13) . ?
C41A C42A 1.385(12) . ?
C41A C46A 1.399(12) . ?
C42A C43A 1.353(12) . ?
C43A C44A 1.34(2) . ?
C44A C45A 1.36(2) . ?
C45A C46A 1.393(14) . ?
Cl1 O1 1.292(10) . ?
Cl1 O2 1.341(11) . ?
Cl1 O3 1.340(9) . ?
Cl1 O4 1.368(9) . ?
Cl2 O8 1.363(8) . ?
Cl2 O7 1.381(9) . ?
Cl2 O5 1.398(8) . ?
Cl2 O6 1.441(12) . ?
C1X Cl1S 1.671(9) . ?
C1X Cl2S 1.669(10) . ?
C1X Cl3S 1.711(11) . ?
O1S C1S 1.34(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 Pd1 P1 C17 77.4(3) . . . . ?
P3 Pd1 P1 C17 -111.3(3) . . . . ?
P2 Pd1 P1 C17 179.0(3) . . . . ?
N1 Pd1 P1 C17 5.1(3) . . . . ?
C5 Pd1 P1 C23 -46.8(3) . . . . ?
P3 Pd1 P1 C23 124.5(3) . . . . ?
P2 Pd1 P1 C23 54.8(3) . . . . ?
N1 Pd1 P1 C23 -119.2(3) . . . . ?
C5 Pd1 P1 C1 -162.5(3) . . . . ?
P3 Pd1 P1 C1 8.8(3) . . . . ?
P2 Pd1 P1 C1 -60.9(3) . . . . ?
N1 Pd1 P1 C1 125.2(3) . . . . ?
C5 Pd1 P2 C41 -46.6(4) . . . . ?
P3 Pd1 P2 C41 141.3(3) . . . . ?
P1 Pd1 P2 C41 -149.2(3) . . . . ?
N1 Pd1 P2 C41 25.2(3) . . . . ?
C5 Pd1 P2 C4 -169.6(3) . . . . ?
P3 Pd1 P2 C4 18.3(3) . . . . ?
P1 Pd1 P2 C4 87.8(3) . . . . ?
N1 Pd1 P2 C4 -97.8(3) . . . . ?
C5 Pd1 P2 C35 80.2(3) . . . . ?
P3 Pd1 P2 C35 -91.9(3) . . . . ?
P1 Pd1 P2 C35 -22.4(3) . . . . ?
N1 Pd1 P2 C35 152.0(3) . . . . ?
C5 Pd1 P3 C29 176.9(13) . . . . ?
P1 Pd1 P3 C29 89.0(3) . . . . ?
P2 Pd1 P3 C29 -118.1(3) . . . . ?
N1 Pd1 P3 C29 -24.3(3) . . . . ?
C5 Pd1 P3 C2 59.0(13) . . . . ?
P1 Pd1 P3 C2 -29.0(3) . . . . ?
P2 Pd1 P3 C2 123.9(3) . . . . ?
N1 Pd1 P3 C2 -142.2(3) . . . . ?
C5 Pd1 P3 C3 -58.4(13) . . . . ?
P1 Pd1 P3 C3 -146.3(3) . . . . ?
P2 Pd1 P3 C3 6.6(3) . . . . ?
N1 Pd1 P3 C3 100.5(3) . . . . ?
C5 Pd1 N1 N2 -0.9(5) . . . . ?
P3 Pd1 N1 N2 -177.6(4) . . . . ?
P1 Pd1 N1 N2 87.0(5) . . . . ?
P2 Pd1 N1 N2 -90.1(5) . . . . ?
C5 Pd1 N1 C11 -170.6(7) . . . . ?
P3 Pd1 N1 C11 12.7(7) . . . . ?
P1 Pd1 N1 C11 -82.8(7) . . . . ?
P2 Pd1 N1 C11 100.1(7) . . . . ?
C11 N1 N2 C10 175.7(6) . . . . ?
Pd1 N1 N2 C10 3.4(7) . . . . ?
C17 P1 C1 C2 148.3(6) . . . . ?
C23 P1 C1 C2 -101.6(6) . . . . ?
Pd1 P1 C1 C2 18.0(6) . . . . ?
P1 C1 C2 P3 -42.5(7) . . . . ?
C29 P3 C2 C1 -79.4(6) . . . . ?
C3 P3 C2 C1 165.5(5) . . . . ?
Pd1 P3 C2 C1 48.5(6) . . . . ?
C29 P3 C3 C4 96.2(6) . . . . ?
C2 P3 C3 C4 -150.7(5) . . . . ?
Pd1 P3 C3 C4 -35.5(6) . . . . ?
P3 C3 C4 P2 52.4(7) . . . . ?
C41 P2 C4 C3 -176.7(5) . . . . ?
C35 P2 C4 C3 73.0(6) . . . . ?
Pd1 P2 C4 C3 -45.7(6) . . . . ?
P3 Pd1 C5 C6 -17.1(17) . . . . ?
P1 Pd1 C5 C6 70.1(6) . . . . ?
P2 Pd1 C5 C6 -81.6(6) . . . . ?
N1 Pd1 C5 C6 -177.1(7) . . . . ?
P3 Pd1 C5 C10 158.0(10) . . . . ?
P1 Pd1 C5 C10 -114.8(5) . . . . ?
P2 Pd1 C5 C10 93.5(5) . . . . ?
N1 Pd1 C5 C10 -2.0(5) . . . . ?
C10 C5 C6 C7 -0.5(11) . . . . ?
Pd1 C5 C6 C7 174.6(6) . . . . ?
C5 C6 C7 C8 -0.4(13) . . . . ?
C6 C7 C8 C9 0.7(13) . . . . ?
C7 C8 C9 C10 -0.2(12) . . . . ?
C6 C5 C10 N2 -179.3(7) . . . . ?
Pd1 C5 C10 N2 5.3(9) . . . . ?
C6 C5 C10 C9 1.1(10) . . . . ?
Pd1 C5 C10 C9 -174.4(5) . . . . ?
N1 N2 C10 C5 -6.0(10) . . . . ?
N1 N2 C10 C9 173.7(6) . . . . ?
C8 C9 C10 C5 -0.8(11) . . . . ?
C8 C9 C10 N2 179.5(7) . . . . ?
N2 N1 C11 C16 140.9(7) . . . . ?
Pd1 N1 C11 C16 -49.4(10) . . . . ?
N2 N1 C11 C12 -40.5(10) . . . . ?
Pd1 N1 C11 C12 129.1(8) . . . . ?
C16 C11 C12 C13 1.6(14) . . . . ?
N1 C11 C12 C13 -177.0(9) . . . . ?
C11 C12 C13 C14 -1.8(19) . . . . ?
C12 C13 C14 C15 0.7(22) . . . . ?
C13 C14 C15 C16 0.6(19) . . . . ?
C12 C11 C16 C15 -0.3(13) . . . . ?
N1 C11 C16 C15 178.2(7) . . . . ?
C14 C15 C16 C11 -0.8(15) . . . . ?
C23 P1 C17 C22 116.4(6) . . . . ?
C1 P1 C17 C22 -133.2(6) . . . . ?
Pd1 P1 C17 C22 -10.9(7) . . . . ?
C23 P1 C17 C18 -64.8(8) . . . . ?
C1 P1 C17 C18 45.6(8) . . . . ?
Pd1 P1 C17 C18 167.9(6) . . . . ?
C22 C17 C18 C19 -0.8(13) . . . . ?
P1 C17 C18 C19 -179.7(7) . . . . ?
C17 C18 C19 C20 0.1(15) . . . . ?
C18 C19 C20 C21 -0.8(15) . . . . ?
C19 C20 C21 C22 2.1(14) . . . . ?
C20 C21 C22 C17 -2.8(13) . . . . ?
C18 C17 C22 C21 2.2(12) . . . . ?
P1 C17 C22 C21 -179.0(6) . . . . ?
C17 P1 C23 C28 -30.8(7) . . . . ?
C1 P1 C23 C28 -140.2(6) . . . . ?
Pd1 P1 C23 C28 102.2(6) . . . . ?
C17 P1 C23 C24 154.8(6) . . . . ?
C1 P1 C23 C24 45.3(6) . . . . ?
Pd1 P1 C23 C24 -72.3(6) . . . . ?
C28 C23 C24 C25 -1.1(11) . . . . ?
P1 C23 C24 C25 173.5(6) . . . . ?
C23 C24 C25 C26 0.2(12) . . . . ?
C24 C25 C26 C27 1.6(13) . . . . ?
C25 C26 C27 C28 -2.5(13) . . . . ?
C24 C23 C28 C27 0.2(11) . . . . ?
P1 C23 C28 C27 -174.2(6) . . . . ?
C26 C27 C28 C23 1.6(13) . . . . ?
C2 P3 C29 C30 105.9(7) . . . . ?
C3 P3 C29 C30 -137.9(7) . . . . ?
Pd1 P3 C29 C30 -12.7(8) . . . . ?
C2 P3 C29 C34 -70.1(8) . . . . ?
C3 P3 C29 C34 46.1(8) . . . . ?
Pd1 P3 C29 C34 171.3(6) . . . . ?
C34 C29 C30 C31 -2.1(14) . . . . ?
P3 C29 C30 C31 -178.2(8) . . . . ?
C29 C30 C31 C32 0.7(18) . . . . ?
C30 C31 C32 C33 0.5(22) . . . . ?
C31 C32 C33 C34 -0.2(24) . . . . ?
C30 C29 C34 C33 2.3(14) . . . . ?
P3 C29 C34 C33 178.4(8) . . . . ?
C32 C33 C34 C29 -1.2(20) . . . . ?
C41 P2 C35 C36 -43.8(8) . . . . ?
C4 P2 C35 C36 68.8(7) . . . . ?
Pd1 P2 C35 C36 -178.7(6) . . . . ?
C41 P2 C35 C40 141.8(7) . . . . ?
C4 P2 C35 C40 -105.6(7) . . . . ?
Pd1 P2 C35 C40 6.9(7) . . . . ?
C40 C35 C36 C37 0.8(13) . . . . ?
P2 C35 C36 C37 -173.5(7) . . . . ?
C35 C36 C37 C38 -1.0(15) . . . . ?
C36 C37 C38 C39 0.4(17) . . . . ?
C37 C38 C39 C40 0.4(16) . . . . ?
C36 C35 C40 C39 -0.1(13) . . . . ?
P2 C35 C40 C39 174.4(7) . . . . ?
C38 C39 C40 C35 -0.5(15) . . . . ?
C4 P2 C41 C42 -169.1(7) . . . . ?
C35 P2 C41 C42 -61.3(8) . . . . ?
Pd1 P2 C41 C42 69.2(8) . . . . ?
C4 P2 C41 C46 10.9(12) . . . . ?
C35 P2 C41 C46 118.7(11) . . . . ?
Pd1 P2 C41 C46 -110.7(11) . . . . ?
C46 C41 C42 C43 3.3(16) . . . . ?
P2 C41 C42 C43 -176.7(7) . . . . ?
C41 C42 C43 C44 -2.3(16) . . . . ?
C42 C43 C44 C45 -0.7(22) . . . . ?
C43 C44 C45 C46 2.6(33) . . . . ?
C42 C41 C46 C45 -1.4(23) . . . . ?
P2 C41 C46 C45 178.5(15) . . . . ?
C44 C45 C46 C41 -1.6(34) . . . . ?
C5A Pd1A P1A C23A 32.5(4) . . . . ?
P3A Pd1A P1A C23A -144.0(3) . . . . ?
P2A Pd1A P1A C23A -67.6(3) . . . . ?
N1A Pd1A P1A C23A 107.0(3) . . . . ?
C5A Pd1A P1A C17A -96.6(3) . . . . ?
P3A Pd1A P1A C17A 86.9(3) . . . . ?
P2A Pd1A P1A C17A 163.3(3) . . . . ?
N1A Pd1A P1A C17A -22.0(3) . . . . ?
C5A Pd1A P1A C1A 148.6(3) . . . . ?
P3A Pd1A P1A C1A -27.9(3) . . . . ?
P2A Pd1A P1A C1A 48.5(3) . . . . ?
N1A Pd1A P1A C1A -136.8(3) . . . . ?
C5A Pd1A P2A C35A 54.0(4) . . . . ?
P1A Pd1A P2A C35A 154.4(3) . . . . ?
P3A Pd1A P2A C35A -129.8(3) . . . . ?
N1A Pd1A P2A C35A -20.7(4) . . . . ?
C5A Pd1A P2A C41A -71.6(3) . . . . ?
P1A Pd1A P2A C41A 28.7(3) . . . . ?
P3A Pd1A P2A C41A 104.6(3) . . . . ?
N1A Pd1A P2A C41A -146.3(3) . . . . ?
C5A Pd1A P2A C4A 175.7(3) . . . . ?
P1A Pd1A P2A C4A -84.0(3) . . . . ?
P3A Pd1A P2A C4A -8.1(3) . . . . ?
N1A Pd1A P2A C4A 100.9(3) . . . . ?
C5A Pd1A P3A C29A -175.8(29) . . . . ?
P1A Pd1A P3A C29A -112.2(3) . . . . ?
P2A Pd1A P3A C29A 107.5(3) . . . . ?
N1A Pd1A P3A C29A 4.7(3) . . . . ?
C5A Pd1A P3A C3A 60.5(30) . . . . ?
P1A Pd1A P3A C3A 124.1(3) . . . . ?
P2A Pd1A P3A C3A -16.2(3) . . . . ?
N1A Pd1A P3A C3A -119.1(3) . . . . ?
C5A Pd1A P3A C2A -55.0(30) . . . . ?
P1A Pd1A P3A C2A 8.6(3) . . . . ?
P2A Pd1A P3A C2A -131.6(3) . . . . ?
N1A Pd1A P3A C2A 125.5(4) . . . . ?
C5A Pd1A N1A N2A 5.8(5) . . . . ?
P1A Pd1A N1A N2A -80.8(5) . . . . ?
P3A Pd1A N1A N2A -174.2(4) . . . . ?
P2A Pd1A N1A N2A 95.6(5) . . . . ?
C5A Pd1A N1A C11A 177.9(7) . . . . ?
P1A Pd1A N1A C11A 91.3(6) . . . . ?
P3A Pd1A N1A C11A -2.2(6) . . . . ?
P2A Pd1A N1A C11A -92.4(6) . . . . ?
C11A N1A N2A C10A 179.0(6) . . . . ?
Pd1A N1A N2A C10A -7.5(7) . . . . ?
C23A P1A C1A C2A 174.9(6) . . . . ?
C17A P1A C1A C2A -76.3(6) . . . . ?
Pd1A P1A C1A C2A 48.0(6) . . . . ?
P1A C1A C2A P3A -42.2(7) . . . . ?
C29A P3A C2A C1A 149.8(6) . . . . ?
C3A P3A C2A C1A -97.1(6) . . . . ?
Pd1A P3A C2A C1A 17.6(7) . . . . ?
C29A P3A C3A C4A -89.6(6) . . . . ?
C2A P3A C3A C4A 160.2(5) . . . . ?
Pd1A P3A C3A C4A 43.4(5) . . . . ?
P3A C3A C4A P2A -51.8(6) . . . . ?
C35A P2A C4A C3A 167.2(5) . . . . ?
C41A P2A C4A C3A -84.0(6) . . . . ?
Pd1A P2A C4A C3A 36.0(6) . . . . ?
P1A Pd1A C5A C10A 114.8(5) . . . . ?
P3A Pd1A C5A C10A 178.1(376) . . . . ?
P2A Pd1A C5A C10A -105.5(5) . . . . ?
N1A Pd1A C5A C10A -2.4(5) . . . . ?
P1A Pd1A C5A C6A -68.8(7) . . . . ?
P3A Pd1A C5A C6A -5.5(35) . . . . ?
P2A Pd1A C5A C6A 70.9(7) . . . . ?
N1A Pd1A C5A C6A 174.0(7) . . . . ?
C10A C5A C6A C7A 0.0(12) . . . . ?
Pd1A C5A C6A C7A -176.4(6) . . . . ?
C5A C6A C7A C8A -0.5(14) . . . . ?
C6A C7A C8A C9A -0.6(15) . . . . ?
C7A C8A C9A C10A 2.3(15) . . . . ?
C8A C9A C10A C5A -3.0(13) . . . . ?
C8A C9A C10A N2A 176.3(8) . . . . ?
C6A C5A C10A C9A 1.8(11) . . . . ?
Pd1A C5A C10A C9A 178.6(6) . . . . ?
C6A C5A C10A N2A -177.5(7) . . . . ?
Pd1A C5A C10A N2A -0.6(9) . . . . ?
N1A N2A C10A C9A -173.3(7) . . . . ?
N1A N2A C10A C5A 6.0(10) . . . . ?
N2A N1A C11A C16A -135.4(7) . . . . ?
Pd1A N1A C11A C16A 52.6(9) . . . . ?
N2A N1A C11A C12A 45.7(9) . . . . ?
Pd1A N1A C11A C12A -126.4(6) . . . . ?
C16A C11A C12A C13A -0.8(11) . . . . ?
N1A C11A C12A C13A 178.1(7) . . . . ?
C11A C12A C13A C14A 1.6(12) . . . . ?
C12A C13A C14A C15A 0.1(14) . . . . ?
C13A C14A C15A C16A -2.6(14) . . . . ?
C12A C11A C16A C15A -1.6(11) . . . . ?
N1A C11A C16A C15A 179.4(6) . . . . ?
C14A C15A C16A C11A 3.4(12) . . . . ?
C23A P1A C17A C18A -138.0(6) . . . . ?
C1A P1A C17A C18A 113.8(6) . . . . ?
Pd1A P1A C17A C18A -1.9(7) . . . . ?
C23A P1A C17A C22A 45.8(7) . . . . ?
C1A P1A C17A C22A -62.4(7) . . . . ?
Pd1A P1A C17A C22A -178.1(6) . . . . ?
C22A C17A C18A C19A 0.5(11) . . . . ?
P1A C17A C18A C19A -175.8(6) . . . . ?
C17A C18A C19A C20A 0.7(13) . . . . ?
C18A C19A C20A C21A -1.5(14) . . . . ?
C19A C20A C21A C22A 1.0(16) . . . . ?
C20A C21A C22A C17A 0.1(15) . . . . ?
C18A C17A C22A C21A -0.9(13) . . . . ?
P1A C17A C22A C21A 175.4(7) . . . . ?
C17A P1A C23A C28A -131.8(7) . . . . ?
C1A P1A C23A C28A -23.6(8) . . . . ?
Pd1A P1A C23A C28A 93.3(7) . . . . ?
C17A P1A C23A C24A 50.4(7) . . . . ?
C1A P1A C23A C24A 158.5(7) . . . . ?
Pd1A P1A C23A C24A -84.6(7) . . . . ?
C28A C23A C24A C25A 2.7(13) . . . . ?
P1A C23A C24A C25A -179.4(7) . . . . ?
C23A C24A C25A C26A 0.7(15) . . . . ?
C24A C25A C26A C27A -3.0(17) . . . . ?
C25A C26A C27A C28A 1.9(17) . . . . ?
C24A C23A C28A C27A -3.8(12) . . . . ?
P1A C23A C28A C27A 178.4(7) . . . . ?
C26A C27A C28A C23A 1.5(15) . . . . ?
C3A P3A C29A C34A 17.2(7) . . . . ?
C2A P3A C29A C34A 130.3(6) . . . . ?
Pd1A P3A C29A C34A -106.0(6) . . . . ?
C3A P3A C29A C30A -166.2(6) . . . . ?
C2A P3A C29A C30A -53.1(7) . . . . ?
Pd1A P3A C29A C30A 70.6(6) . . . . ?
C34A C29A C30A C31A -2.6(11) . . . . ?
P3A C29A C30A C31A -179.3(6) . . . . ?
C29A C30A C31A C32A 1.6(13) . . . . ?
C30A C31A C32A C33A -0.2(14) . . . . ?
C31A C32A C33A C34A -0.3(14) . . . . ?
C30A C29A C34A C33A 2.0(11) . . . . ?
P3A C29A C34A C33A 178.6(6) . . . . ?
C32A C33A C34A C29A -0.6(12) . . . . ?
C41A P2A C35A C40A -104.1(8) . . . . ?
C4A P2A C35A C40A 3.7(9) . . . . ?
Pd1A P2A C35A C40A 126.0(7) . . . . ?
C41A P2A C35A C36A 71.9(9) . . . . ?
C4A P2A C35A C36A 179.7(8) . . . . ?
Pd1A P2A C35A C36A -58.1(9) . . . . ?
C40A C35A C36A C37A -2.0(19) . . . . ?
P2A C35A C36A C37A -178.2(12) . . . . ?
C35A C36A C37A C38A 2.7(25) . . . . ?
C36A C37A C38A C39A -2.0(24) . . . . ?
C37A C38A C39A C40A 0.7(20) . . . . ?
C36A C35A C40A C39A 0.7(15) . . . . ?
P2A C35A C40A C39A 176.7(8) . . . . ?
C38A C39A C40A C35A -0.1(18) . . . . ?
C35A P2A C41A C42A -147.0(7) . . . . ?
C4A P2A C41A C42A 102.9(7) . . . . ?
Pd1A P2A C41A C42A -12.5(8) . . . . ?
C35A P2A C41A C46A 34.7(8) . . . . ?
C4A P2A C41A C46A -75.4(7) . . . . ?
Pd1A P2A C41A C46A 169.2(6) . . . . ?
C46A C41A C42A C43A -0.1(13) . . . . ?
P2A C41A C42A C43A -178.5(7) . . . . ?
C41A C42A C43A C44A -0.5(16) . . . . ?
C42A C43A C44A C45A 0.6(17) . . . . ?
C43A C44A C45A C46A 0.0(17) . . . . ?
C44A C45A C46A C41A -0.7(15) . . . . ?
C42A C41A C46A C45A 0.7(13) . . . . ?
P2A C41A C46A C45A 179.1(7) . . . . ?
