#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/23/4312397.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_4312397
loop_
_publ_author_name
'Andrew D. Burrows'
'Mary F. Mahon'
'Steven P. Nolan'
'Maurizio Varrone'
_publ_section_title
;
 Diphosphines Possessing Electronically Different Donor Groups: Synthesis
 and Coordination Chemistry of the Unsymmetrical
 Di(N-pyrrolyl)phosphino-Functionalized dppm Analogue Ph2PCH2P(NC4H4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7227
_journal_page_last               7238
_journal_paper_doi               10.1021/ic034487z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C42.25 H40 Cl2.5 N4 O2 P4 Pd2'
_chemical_formula_weight         1061.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.7090(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2580(2)
_cell_length_b                   15.8300(2)
_cell_length_c                   21.0940(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     4217.30(10)
_computing_data_reduction        'Denzo and Scalepack (otwinowski & Minor, 1997'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71883
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2130
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1290P)²+9.6367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                7145
_reflns_number_total             9652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034487zsi20030806_093646_4.cif
_cod_data_source_block           '_compound_5_(h01adb2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' 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:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C42.25 H40 Cl2.50 N4 O2 P4 Pd2'
_cod_database_code               4312397
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.20974(3) 0.05688(2) 0.762836(15) 0.03847(13) Uani 1 1 d . A .
Pd2 Pd 0.41044(3) 0.07450(2) 0.832555(16) 0.03944(13) Uani 1 1 d . A .
P1 P 0.17454(9) 0.01952(7) 0.86024(5) 0.0367(3) Uani 1 1 d . . .
P3 P 0.25018(11) 0.08701(8) 0.66747(6) 0.0429(3) Uani 1 1 d . . .
P2 P 0.34323(10) 0.13912(7) 0.90622(5) 0.0400(3) Uani 1 1 d . . .
P4 P 0.45166(10) 0.01726(8) 0.74415(6) 0.0445(3) Uani 1 1 d . . .
Cl1 Cl 0.02672(11) 0.04000(10) 0.70212(6) 0.0592(3) Uani 1 1 d . . .
Cl2 Cl 0.58696(10) 0.07201(8) 0.90892(6) 0.0502(3) Uani 1 1 d . . .
N1 N 0.2569(4) 0.2212(2) 0.88066(19) 0.0486(10) Uani 1 1 d . . .
N2 N 0.4233(3) 0.1831(3) 0.9785(2) 0.0508(10) Uani 1 1 d . . .
C1 C 0.1691(4) -0.0934(3) 0.8711(2) 0.0382(9) Uani 1 1 d . . .
C2 C 0.2141(4) -0.1344(3) 0.9318(2) 0.0456(11) Uani 1 1 d . . .
H2 H 0.2489 -0.1031 0.9694 0.055 Uiso 1 1 calc R . .
C3 C 0.2070(5) -0.2213(3) 0.9363(3) 0.0609(14) Uani 1 1 d . . .
H3 H 0.2360 -0.2475 0.9773 0.073 Uiso 1 1 calc R . .
C4 C 0.1598(6) -0.2680(4) 0.8835(4) 0.0752(18) Uani 1 1 d . . .
H4 H 0.1575 -0.3264 0.8871 0.090 Uiso 1 1 calc R . .
C5 C 0.1143(6) -0.2288(4) 0.8234(3) 0.080(2) Uani 1 1 d . . .
H5 H 0.0796 -0.2616 0.7866 0.096 Uiso 1 1 calc R . .
C6 C 0.1184(5) -0.1428(4) 0.8159(3) 0.0627(15) Uani 1 1 d . . .
H6 H 0.0878 -0.1178 0.7746 0.075 Uiso 1 1 calc R . .
C7 C 0.0529(4) 0.0614(3) 0.8706(2) 0.0427(10) Uani 1 1 d . . .
C8 C 0.0017(4) 0.0222(4) 0.9105(3) 0.0553(13) Uani 1 1 d . . .
H8 H 0.0254 -0.0299 0.9297 0.066 Uiso 1 1 calc R . .
C9 C -0.0855(6) 0.0606(5) 0.9221(3) 0.0738(18) Uani 1 1 d . . .
H9 H -0.1212 0.0320 0.9474 0.089 Uiso 1 1 calc R . .
C10 C -0.1204(6) 0.1383(5) 0.8979(3) 0.084(2) Uani 1 1 d . . .
H10 H -0.1762 0.1645 0.9082 0.100 Uiso 1 1 calc R . .
C11 C -0.0696(5) 0.1768(5) 0.8574(3) 0.0712(17) Uani 1 1 d . . .
H11 H -0.0933 0.2293 0.8390 0.085 Uiso 1 1 calc R . .
C12 C 0.0154(4) 0.1398(4) 0.8433(3) 0.0544(12) Uani 1 1 d . . .
H12 H 0.0476 0.1671 0.8155 0.065 Uiso 1 1 calc R . .
C13 C 0.2040(5) 0.2651(3) 0.9188(3) 0.0594(14) Uani 1 1 d . . .
H13 H 0.2085 0.2532 0.9627 0.071 Uiso 1 1 calc R . .
C14 C 0.1448(6) 0.3279(4) 0.8811(3) 0.0744(18) Uani 1 1 d . . .
H14 H 0.1019 0.3659 0.8946 0.089 Uiso 1 1 calc R . .
C15 C 0.1606(6) 0.3247(4) 0.8167(3) 0.0790(19) Uani 1 1 d . . .
H15 H 0.1301 0.3604 0.7810 0.095 Uiso 1 1 calc R . .
C16 C 0.2298(5) 0.2584(3) 0.8173(3) 0.0604(14) Uani 1 1 d . . .
H16 H 0.2537 0.2417 0.7821 0.073 Uiso 1 1 calc R . .
C17 C 0.4664(5) 0.1438(4) 1.0373(3) 0.0652(16) Uani 1 1 d . . .
H17 H 0.4552 0.0882 1.0476 0.078 Uiso 1 1 calc R . .
C18 C 0.5314(6) 0.2034(5) 1.0798(3) 0.081(2) Uani 1 1 d . . .
H18 H 0.5689 0.1950 1.1244 0.097 Uiso 1 1 calc R . .
C19 C 0.5305(5) 0.2768(4) 1.0443(3) 0.0733(18) Uani 1 1 d . . .
H19 H 0.5699 0.3254 1.0595 0.088 Uiso 1 1 calc R . .
C20 C 0.4609(6) 0.2645(4) 0.9828(3) 0.078(2) Uani 1 1 d . . .
H20 H 0.4418 0.3046 0.9490 0.094 Uiso 1 1 calc R . .
N3 N 0.2046(13) 0.1837(7) 0.6393(7) 0.056(4) Uani 0.50 1 d PG A 1
C21 C 0.2529(10) 0.2424(9) 0.6065(8) 0.071(5) Uani 0.50 1 d PG A 1
H21 H 0.3203 0.2378 0.6021 0.085 Uiso 0.50 1 calc PR A 1
C22 C 0.1800(11) 0.3092(7) 0.5818(7) 0.087(6) Uani 0.50 1 d PG A 1
H22 H 0.1914 0.3560 0.5582 0.104 Uiso 0.50 1 calc PR A 1
C23 C 0.0868(9) 0.2918(9) 0.5992(7) 0.076(5) Uani 0.50 1 d PG A 1
H23 H 0.0263 0.3253 0.5891 0.092 Uiso 0.50 1 calc PR A 1
C24 C 0.1020(12) 0.2143(8) 0.6347(6) 0.067(4) Uani 0.50 1 d PG A 1
H24 H 0.0532 0.1881 0.6520 0.080 Uiso 0.50 1 calc PR A 1
C101 C 0.2165(11) 0.1907(7) 0.6296(8) 0.038(4) Uani 0.50 1 d PG A 2
C102 C 0.1086(10) 0.2068(7) 0.6049(7) 0.077(5) Uani 0.50 1 d PG A 2
H102 H 0.0602 0.1669 0.6101 0.092 Uiso 0.50 1 calc PR A 2
C103 C 0.0729(7) 0.2826(8) 0.5725(7) 0.093(7) Uani 0.50 1 d PG A 2
H103 H 0.0007 0.2934 0.5560 0.111 Uiso 0.50 1 calc PR A 2
C104 C 0.1453(8) 0.3422(6) 0.5649(6) 0.089(5) Uani 0.50 1 d PG A 2
H104 H 0.1214 0.3929 0.5432 0.107 Uiso 0.50 1 calc PR A 2
C105 C 0.2532(8) 0.3261(6) 0.5896(6) 0.073(4) Uani 0.50 1 d PG A 2
H105 H 0.3016 0.3660 0.5844 0.088 Uiso 0.50 1 calc PR A 2
C106 C 0.2889(8) 0.2503(8) 0.6219(8) 0.071(6) Uani 0.50 1 d PG A 2
H106 H 0.3611 0.2396 0.6385 0.086 Uiso 0.50 1 calc PR A 2
N4 N 0.1814(11) 0.0268(7) 0.6006(6) 0.041(4) Uani 0.50 1 d PG A 1
C25 C 0.1697(16) 0.0423(7) 0.5324(7) 0.096(9) Uani 0.50 1 d PG A 1
H25 H 0.1838 0.0930 0.5145 0.115 Uiso 0.50 1 calc PR A 1
C26 C 0.1327(17) -0.0331(9) 0.4964(4) 0.132(12) Uani 0.50 1 d PG A 1
H26 H 0.1184 -0.0405 0.4508 0.158 Uiso 0.50 1 calc PR A 1
C27 C 0.1215(12) -0.0953(7) 0.5423(5) 0.057(4) Uani 0.50 1 d PG A 1
H27 H 0.0986 -0.1505 0.5320 0.068 Uiso 0.50 1 calc PR A 1
C28 C 0.1516(11) -0.0583(8) 0.6067(4) 0.042(5) Uani 0.50 1 d PG A 1
H28 H 0.1518 -0.0851 0.6460 0.050 Uiso 0.50 1 calc PR A 1
C201 C 0.2032(11) 0.0110(7) 0.6013(6) 0.032(3) Uani 0.50 1 d PG A 2
C202 C 0.1984(11) 0.0340(6) 0.5368(7) 0.044(3) Uani 0.50 1 d PG A 2
H202 H 0.2289 0.0843 0.5292 0.053 Uiso 0.50 1 calc PR A 2
C203 C 0.1481(12) -0.0184(7) 0.4838(5) 0.072(5) Uani 0.50 1 d PG A 2
H203 H 0.1449 -0.0031 0.4406 0.086 Uiso 0.50 1 calc PR A 2
C204 C 0.1026(10) -0.0938(6) 0.4952(5) 0.083(5) Uani 0.50 1 d PG A 2
H204 H 0.0689 -0.1288 0.4596 0.100 Uiso 0.50 1 calc PR A 2
C205 C 0.1073(12) -0.1167(6) 0.5596(6) 0.066(5) Uani 0.50 1 d PG A 2
H205 H 0.0769 -0.1671 0.5672 0.079 Uiso 0.50 1 calc PR A 2
C206 C 0.1577(14) -0.0643(8) 0.6127(5) 0.082(9) Uani 0.50 1 d PG A 2
H206 H 0.1609 -0.0796 0.6558 0.098 Uiso 0.50 1 calc PR A 2
C29 C 0.5814(9) 0.0188(11) 0.7398(10) 0.063(8) Uani 0.50 1 d PG A 1
C30 C 0.6512(13) -0.0329(12) 0.7861(9) 0.154(16) Uani 0.50 1 d PG A 1
H30 H 0.6266 -0.0666 0.8143 0.185 Uiso 0.50 1 calc PR A 1
C31 C 0.7579(12) -0.0341(12) 0.7902(7) 0.087(7) Uani 0.50 1 d PG A 1
H31 H 0.8046 -0.0687 0.8212 0.105 Uiso 0.50 1 calc PR A 1
C32 C 0.7947(8) 0.0163(11) 0.7480(7) 0.080(5) Uani 0.50 1 d PG A 1
H32 H 0.8660 0.0155 0.7507 0.096 Uiso 0.50 1 calc PR A 1
C33 C 0.7248(10) 0.0680(11) 0.7017(9) 0.149(13) Uani 0.50 1 d PG A 1
H33 H 0.7494 0.1018 0.6734 0.179 Uiso 0.50 1 calc PR A 1
C34 C 0.6182(9) 0.0693(11) 0.6976(10) 0.181(19) Uani 0.50 1 d PG A 1
H34 H 0.5714 0.1039 0.6666 0.217 Uiso 0.50 1 calc PR A 1
N301 N 0.5837(9) 0.0120(13) 0.7480(9) 0.073(7) Uani 0.50 1 d PG A 2
C301 C 0.6570(14) -0.0502(12) 0.7827(10) 0.076(6) Uani 0.50 1 d PG A 2
H301 H 0.6426 -0.0943 0.8078 0.091 Uiso 0.50 1 calc PR A 2
C302 C 0.7559(11) -0.0334(13) 0.7722(10) 0.143(17) Uani 0.50 1 d PG A 2
H302 H 0.8177 -0.0645 0.7893 0.172 Uiso 0.50 1 calc PR A 2
C303 C 0.7438(14) 0.0392(12) 0.7310(10) 0.139(12) Uani 0.50 1 d PG A 2
H303 H 0.7963 0.0640 0.7164 0.167 Uiso 0.50 1 calc PR A 2
C304 C 0.6374(16) 0.0673(9) 0.7161(8) 0.094(7) Uani 0.50 1 d PG A 2
H304 H 0.6080 0.1137 0.6900 0.112 Uiso 0.50 1 calc PR A 2
C35 C 0.4036(17) -0.0882(7) 0.7165(10) 0.040(5) Uani 0.50 1 d PG A 1
C36 C 0.4343(15) -0.1258(8) 0.6657(9) 0.050(4) Uani 0.50 1 d PG A 1
H36 H 0.4715 -0.0946 0.6428 0.060 Uiso 0.50 1 calc PR A 1
C37 C 0.4094(11) -0.2099(8) 0.6492(5) 0.060(4) Uani 0.50 1 d PG A 1
H37 H 0.4300 -0.2350 0.6152 0.072 Uiso 0.50 1 calc PR A 1
C38 C 0.3538(8) -0.2564(5) 0.6834(5) 0.057(3) Uani 0.50 1 d PG A 1
H38 H 0.3372 -0.3127 0.6723 0.068 Uiso 0.50 1 calc PR A 1
C39 C 0.3231(11) -0.2189(8) 0.7342(6) 0.051(3) Uani 0.50 1 d PG A 1
H39 H 0.2859 -0.2500 0.7571 0.061 Uiso 0.50 1 calc PR A 1
C40 C 0.3480(15) -0.1348(9) 0.7507(9) 0.073(12) Uani 0.50 1 d PG A 1
H40 H 0.3275 -0.1097 0.7847 0.087 Uiso 0.50 1 calc PR A 1
N401 N 0.4192(16) -0.0852(8) 0.7235(10) 0.055(6) Uani 0.50 1 d PG A 2
C401 C 0.3486(14) -0.1320(10) 0.7489(9) 0.050(9) Uani 0.50 1 d PG A 2
H401 H 0.3163 -0.1127 0.7796 0.060 Uiso 0.50 1 calc PR A 2
C402 C 0.3362(13) -0.2134(8) 0.7193(8) 0.093(7) Uani 0.50 1 d PG A 2
H402 H 0.2942 -0.2568 0.7271 0.111 Uiso 0.50 1 calc PR A 2
C403 C 0.3990(14) -0.2169(8) 0.6755(7) 0.095(7) Uani 0.50 1 d PG A 2
H403 H 0.4055 -0.2630 0.6497 0.114 Uiso 0.50 1 calc PR A 2
C404 C 0.4503(16) -0.1376(10) 0.6782(9) 0.076(8) Uani 0.50 1 d PG A 2
H404 H 0.4963 -0.1227 0.6543 0.092 Uiso 0.50 1 calc PR A 2
C41 C 0.2732(4) 0.0581(3) 0.9366(2) 0.0386(9) Uani 1 1 d . . .
H41A H 0.2391 0.0815 0.9674 0.046 Uiso 1 1 calc R . .
H41B H 0.3207 0.0132 0.9587 0.046 Uiso 1 1 calc R . .
C42 C 0.3895(5) 0.0843(3) 0.6739(3) 0.0564(13) Uani 1 1 d . A .
H42A H 0.3994 0.0614 0.6335 0.068 Uiso 1 1 calc R . .
H42B H 0.4195 0.1407 0.6810 0.068 Uiso 1 1 calc R . .
C43 C 0.3682(6) 0.0116(4) 0.4182(3) 0.0967(19) Uani 0.25 1 d P . .
Cl3A Cl 0.3682(6) 0.0116(4) 0.4182(3) 0.0967(19) Uani 0.25 1 d P . .
Cl3 Cl 0.4354(6) 0.0010(5) 0.4940(6) 0.124(4) Uani 0.25 1 d P . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
P3 Pd1 P1 176.77(4) . . ?
P3 Pd1 Cl1 91.34(5) . . ?
P1 Pd1 Cl1 90.06(4) . . ?
P3 Pd1 Pd2 90.10(4) . . ?
P1 Pd1 Pd2 88.49(3) . . ?
Cl1 Pd1 Pd2 178.56(4) . . ?
P2 Pd2 P4 169.79(5) . . ?
P2 Pd2 Cl2 93.09(4) . . ?
P4 Pd2 Cl2 96.58(5) . . ?
P2 Pd2 Pd1 83.63(3) . . ?
P4 Pd2 Pd1 87.37(3) . . ?
Cl2 Pd2 Pd1 169.85(3) . . ?
C1 P1 C7 106.0(2) . . ?
C1 P1 C41 105.2(2) . . ?
C7 P1 C41 101.2(2) . . ?
C1 P1 Pd1 113.01(15) . . ?
C7 P1 Pd1 115.99(15) . . ?
C41 P1 Pd1 114.18(15) . . ?
N3 P3 N4 99.8(7) . . ?
N3 P3 C201 109.3(7) . . ?
N4 P3 C201 12.0(7) . . ?
N3 P3 C42 107.2(6) . . ?
N4 P3 C42 108.8(5) . . ?
C201 P3 C42 98.4(5) . . ?
N3 P3 C101 9.3(9) . . ?
N4 P3 C101 98.2(7) . . ?
C201 P3 C101 106.3(7) . . ?
C42 P3 C101 99.3(5) . . ?
N3 P3 Pd1 110.2(5) . . ?
N4 P3 Pd1 113.5(5) . . ?
C201 P3 Pd1 115.1(5) . . ?
C42 P3 Pd1 115.90(18) . . ?
C101 P3 Pd1 118.9(5) . . ?
N1 P2 N2 98.4(2) . . ?
N1 P2 C41 106.5(2) . . ?
N2 P2 C41 102.6(2) . . ?
N1 P2 Pd2 119.63(15) . . ?
N2 P2 Pd2 121.85(17) . . ?
C41 P2 Pd2 105.98(16) . . ?
N401 P4 N301 98.1(10) . . ?
N401 P4 C29 100.2(9) . . ?
N301 P4 C29 6.5(12) . . ?
N401 P4 C42 109.5(8) . . ?
N301 P4 C42 105.6(8) . . ?
C29 P4 C42 99.1(6) . . ?
N401 P4 C35 6.0(15) . . ?
N301 P4 C35 102.8(9) . . ?
C29 P4 C35 104.5(9) . . ?
C42 P4 C35 104.4(8) . . ?
N401 P4 Pd2 118.8(6) . . ?
N301 P4 Pd2 118.1(6) . . ?
C29 P4 Pd2 121.4(7) . . ?
C42 P4 Pd2 105.92(19) . . ?
C35 P4 Pd2 118.6(6) . . ?
C13 N1 C16 108.1(4) . . ?
C13 N1 P2 126.9(4) . . ?
C16 N1 P2 124.9(4) . . ?
C17 N2 C20 109.2(5) . . ?
C17 N2 P2 127.1(4) . . ?
C20 N2 P2 123.5(4) . . ?
C6 C1 C2 117.9(4) . . ?
C6 C1 P1 118.5(4) . . ?
C2 C1 P1 123.6(3) . . ?
C3 C2 C1 120.3(5) . . ?
C4 C3 C2 121.4(6) . . ?
C3 C4 C5 119.2(6) . . ?
C4 C5 C6 122.0(6) . . ?
C5 C6 C1 119.1(5) . . ?
C8 C7 C12 118.1(5) . . ?
C8 C7 P1 121.9(4) . . ?
C12 C7 P1 119.6(4) . . ?
C7 C8 C9 120.0(6) . . ?
C10 C9 C8 122.4(7) . . ?
C9 C10 C11 117.3(6) . . ?
C12 C11 C10 122.0(7) . . ?
C11 C12 C7 120.1(6) . . ?
C14 C13 N1 109.1(5) . . ?
C13 C14 C15 107.5(6) . . ?
C16 C15 C14 107.7(5) . . ?
C15 C16 N1 107.6(5) . . ?
N2 C17 C18 106.4(5) . . ?
C19 C18 C17 108.5(6) . . ?
C20 C19 C18 106.8(5) . . ?
C19 C20 N2 109.0(6) . . ?
C24 N3 C21 108.0 . . ?
C24 N3 P3 124.5(10) . . ?
C21 N3 P3 126.8(10) . . ?
C22 C21 N3 108.0 . . ?
C21 C22 C23 108.0 . . ?
C24 C23 C22 108.0 . . ?
C23 C24 N3 108.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 P3 114.6(7) . . ?
C106 C101 P3 125.3(7) . . ?
C101 C102 C103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C25 N4 C28 108.0 . . ?
C25 N4 P3 127.1(9) . . ?
C28 N4 P3 123.0(9) . . ?
N4 C25 C26 108.0 . . ?
C27 C26 C25 108.0 . . ?
C26 C27 C28 108.0 . . ?
C27 C28 N4 108.0 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 P3 119.0(7) . . ?
C206 C201 P3 120.3(8) . . ?
C201 C202 C203 120.0 . . ?
C204 C203 C202 120.0 . . ?
C205 C204 C203 120.0 . . ?
C206 C205 C204 120.0 . . ?
C205 C206 C201 120.0 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 P4 114.2(9) . . ?
C34 C29 P4 125.7(9) . . ?
C29 C30 C31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C301 N301 C304 108.0 . . ?
C301 N301 P4 125.5(14) . . ?
C304 N301 P4 126.4(14) . . ?
C302 C301 N301 108.0 . . ?
C303 C302 C301 108.0 . . ?
C302 C303 C304 108.0 . . ?
C303 C304 N301 108.0 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 P4 118.9(10) . . ?
C40 C35 P4 120.6(10) . . ?
C37 C36 C35 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C35 120.0 . . ?
C401 N401 C404 108.0 . . ?
C401 N401 P4 123.1(10) . . ?
C404 N401 P4 128.9(10) . . ?
C402 C401 N401 108.0 . . ?
C403 C402 C401 108.0 . . ?
C402 C403 C404 108.0 . . ?
C403 C404 N401 108.0 . . ?
P2 C41 P1 103.2(2) . . ?
P4 C42 P3 106.0(3) . . ?
C43 Cl3 Cl3 113.3(12) . 3_656 ?
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 P3 2.2842(12) . ?
Pd1 P1 2.3179(11) . ?
Pd1 Cl1 2.3894(13) . ?
Pd1 Pd2 2.6344(5) . ?
Pd2 P2 2.2579(13) . ?
Pd2 P4 2.2841(13) . ?
Pd2 Cl2 2.4041(13) . ?
P1 C1 1.807(4) . ?
P1 C7 1.816(5) . ?
P1 C41 1.844(4) . ?
P3 N3 1.687(8) . ?
P3 N4 1.718(10) . ?
P3 C201 1.804(9) . ?
P3 C42 1.811(6) . ?
P3 C101 1.820(7) . ?
P2 N1 1.707(4) . ?
P2 N2 1.718(4) . ?
P2 C41 1.811(4) . ?
P4 N401 1.700(10) . ?
P4 N301 1.730(12) . ?
P4 C29 1.750(10) . ?
P4 C42 1.806(6) . ?
P4 C35 1.819(9) . ?
N1 C13 1.402(7) . ?
N1 C16 1.404(6) . ?
N2 C17 1.349(7) . ?
N2 C20 1.374(7) . ?
C1 C6 1.393(7) . ?
C1 C2 1.397(6) . ?
C2 C3 1.385(7) . ?
C3 C4 1.323(9) . ?
C4 C5 1.376(9) . ?
C5 C6 1.374(8) . ?
C7 C8 1.381(7) . ?
C7 C12 1.394(7) . ?
C8 C9 1.391(8) . ?
C9 C10 1.359(10) . ?
C10 C11 1.381(10) . ?
C11 C12 1.380(8) . ?
C13 C14 1.363(8) . ?
C14 C15 1.438(10) . ?
C15 C16 1.391(9) . ?
C17 C18 1.402(8) . ?
C18 C19 1.380(10) . ?
C19 C20 1.358(9) . ?
N3 C24 1.4200 . ?
N3 C21 1.4200 . ?
C21 C22 1.4200 . ?
C22 C23 1.4200 . ?
C23 C24 1.4200 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
N4 C25 1.4200 . ?
N4 C28 1.4200 . ?
C25 C26 1.4200 . ?
C26 C27 1.4200 . ?
C27 C28 1.4200 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
N301 C301 1.4200 . ?
N301 C304 1.4200 . ?
C301 C302 1.4200 . ?
C302 C303 1.4200 . ?
C303 C304 1.4200 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
N401 C401 1.4200 . ?
N401 C404 1.4200 . ?
C401 C402 1.4200 . ?
C402 C403 1.4200 . ?
C403 C404 1.4200 . ?
C43 Cl3 1.583(14) . ?
Cl3 Cl3 1.652(16) 3_656 ?
