#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050587.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_7050587
loop_
_publ_author_name
'José Pérez'
'Luis García'
'Eduardo Pérez'
'José Luis Serrano'
'José Francisco Martínez'
'Gregorio Sánchez'
'Gregorio López'
'Arturo Espinosa'
'Malva Liu'
'Franciso Sanz'
_publ_section_title
;
 Solid state conformational and theoretical study of complexes
 containing the (CxN)Pd moiety (CxN = 2-(phenylazo)phenyl-C,N and its
 derivatives)
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              1490
_journal_page_last               1496
_journal_paper_doi               10.1039/b302653a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C37.13 H34.25 Cl0.25 N3 O5 P Pd'
_chemical_formula_weight         748.66
_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-97
_cell_angle_alpha                92.7670(6)
_cell_angle_beta                 105.6230(7)
_cell_angle_gamma                114.9541(5)
_cell_formula_units_Z            4
_cell_length_a                   15.0010(2)
_cell_length_b                   15.7410(2)
_cell_length_c                   18.1390(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3675.01(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.988
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45274
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1533
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         19544
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1036P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                11435
_reflns_number_total             19544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302653a.txt
_cod_data_source_block           compound_2
_cod_original_cell_volume        3675.00(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050587
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_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 0.28628(2) 0.297338(17) 0.004270(15) 0.04369(10) Uani 1 1 d . . .
Pd2 Pd 0.10124(2) -0.27373(2) 0.565973(16) 0.05606(11) Uani 1 1 d . . .
P1 P 0.29119(7) 0.15679(6) -0.01468(5) 0.0432(2) Uani 1 1 d . . .
P2 P 0.26814(9) -0.19627(7) 0.64371(6) 0.0564(3) Uani 1 1 d . . .
C1 C 0.4243(3) 0.3637(2) 0.0896(2) 0.0512(9) Uani 1 1 d . . .
N3 N 0.1446(2) 0.2459(2) -0.08364(17) 0.0473(7) Uani 1 1 d . . .
N2 N 0.3063(3) 0.4361(2) 0.02027(19) 0.0546(8) Uani 1 1 d . . .
C23 C 0.1780(3) 0.0624(2) -0.0883(2) 0.0456(8) Uani 1 1 d . . .
O5 O 0.2839(2) -0.0039(2) 0.27591(15) 0.0641(7) Uani 1 1 d . . .
C17 C 0.3974(3) 0.1665(2) -0.0493(2) 0.0448(8) Uani 1 1 d . . .
C29 C 0.2982(3) 0.1065(2) 0.0736(2) 0.0437(8) Uani 1 1 d . . .
C33 C 0.2487(3) 0.0915(3) 0.1906(2) 0.0540(9) Uani 1 1 d . . .
H33 H 0.2179 0.1076 0.2234 0.065 Uiso 1 1 calc R . .
O4 O -0.0845(2) -0.1503(2) -0.25281(16) 0.0682(8) Uani 1 1 d . . .
C31 C 0.3390(3) 0.0070(3) 0.1602(2) 0.0545(9) Uani 1 1 d . . .
H31 H 0.3688 -0.0337 0.1726 0.065 Uiso 1 1 calc R . .
C18 C 0.4661(3) 0.2557(2) -0.0571(2) 0.0515(9) Uani 1 1 d . . .
H18 H 0.4603 0.3094 -0.0404 0.062 Uiso 1 1 calc R . .
O8 O 0.2687(3) -0.1788(2) 0.97366(17) 0.0718(8) Uani 1 1 d . . .
C27 C 0.0112(3) -0.0744(3) -0.1247(2) 0.0555(10) Uani 1 1 d . . .
H27 H -0.0422 -0.1197 -0.1104 0.067 Uiso 1 1 calc R . .
C32 C 0.2916(3) 0.0296(2) 0.2087(2) 0.0494(9) Uani 1 1 d . . .
C57 C 0.2662(3) -0.1813(3) 0.8976(2) 0.0573(10) Uani 1 1 d . . .
C25 C 0.0828(3) -0.0099(3) -0.2238(2) 0.0571(10) Uani 1 1 d . . .
H25 H 0.0777 -0.0111 -0.2762 0.068 Uiso 1 1 calc R . .
C26 C 0.0037(3) -0.0779(3) -0.2017(2) 0.0504(9) Uani 1 1 d . . .
C28 C 0.0963(3) -0.0050(2) -0.0681(2) 0.0492(9) Uani 1 1 d . . .
H28 H 0.0995 -0.0030 -0.0161 0.059 Uiso 1 1 calc R . .
C24 C 0.1688(3) 0.0590(3) -0.1670(2) 0.0541(9) Uani 1 1 d . . .
H24 H 0.2219 0.1044 -0.1816 0.065 Uiso 1 1 calc R . .
C54 C 0.2729(3) -0.1893(3) 0.7452(2) 0.0560(10) Uani 1 1 d . . .
C20 C 0.5542(3) 0.1877(3) -0.1135(2) 0.0516(9) Uani 1 1 d . . .
N6 N 0.1199(3) -0.1564(2) 0.51065(18) 0.0602(9) Uani 1 1 d . . .
C21 C 0.4852(3) 0.0976(2) -0.1057(2) 0.0521(9) Uani 1 1 d . . .
H21 H 0.4918 0.0440 -0.1215 0.062 Uiso 1 1 calc R . .
N1 N 0.3951(3) 0.5001(2) 0.0607(2) 0.0717(11) Uani 1 1 d . . .
C30 C 0.3418(3) 0.0452(3) 0.0937(2) 0.0509(9) Uani 1 1 d . . .
H30 H 0.3735 0.0295 0.0614 0.061 Uiso 1 1 calc R . .
C58 C 0.3521(3) -0.1788(3) 0.8823(2) 0.0609(10) Uani 1 1 d . . .
H58 H 0.4082 -0.1742 0.9229 0.073 Uiso 1 1 calc R . .
C34 C 0.2517(3) 0.1296(3) 0.1232(2) 0.0526(9) Uani 1 1 d . . .
H34 H 0.2225 0.1708 0.1110 0.063 Uiso 1 1 calc R . .
C22 C 0.4082(3) 0.0879(2) -0.0752(2) 0.0510(9) Uani 1 1 d . . .
H22 H 0.3620 0.0274 -0.0717 0.061 Uiso 1 1 calc R . .
C7 C 0.2349(4) 0.4702(3) -0.0208(2) 0.0602(11) Uani 1 1 d . . .
N5 N -0.0606(3) -0.3538(3) 0.51137(18) 0.0634(9) Uani 1 1 d . . .
C66 C 0.3395(3) -0.0726(3) 0.6360(2) 0.0614(11) Uani 1 1 d . . .
C59 C 0.3557(3) -0.1832(3) 0.8068(2) 0.0582(10) Uani 1 1 d . . .
H59 H 0.4139 -0.1819 0.7971 0.070 Uiso 1 1 calc R . .
C2 C 0.4885(3) 0.3330(3) 0.1377(2) 0.0636(11) Uani 1 1 d . . .
H2 H 0.4697 0.2681 0.1321 0.076 Uiso 1 1 calc R . .
C55 C 0.1887(4) -0.1888(3) 0.7624(2) 0.0667(11) Uani 1 1 d . . .
H55 H 0.1336 -0.1910 0.7222 0.080 Uiso 1 1 calc R . .
N4 N -0.1047(3) -0.4347(3) 0.5296(2) 0.0745(11) Uani 1 1 d . . .
C38 C 0.0713(3) -0.3916(3) 0.6129(2) 0.0638(11) Uani 1 1 d . . .
C56 C 0.1840(3) -0.1852(3) 0.8378(2) 0.0648(11) Uani 1 1 d . . .
H56 H 0.1263 -0.1854 0.8479 0.078 Uiso 1 1 calc R . .
C60 C 0.3506(3) -0.2489(3) 0.6293(2) 0.0581(10) Uani 1 1 d . . .
C44 C -0.1318(3) -0.3235(3) 0.4665(2) 0.0638(11) Uani 1 1 d . . .
C3 C 0.5812(3) 0.3970(3) 0.1949(3) 0.0775(14) Uani 1 1 d . . .
H3 H 0.6215 0.3738 0.2276 0.093 Uiso 1 1 calc R . .
C65 C 0.4575(4) -0.2012(3) 0.6614(3) 0.0707(12) Uani 1 1 d . . .
H65 H 0.4883 -0.1404 0.6914 0.085 Uiso 1 1 calc R . .
C12 C 0.2659(5) 0.5433(3) -0.0621(3) 0.0840(16) Uani 1 1 d . . .
H12 H 0.3341 0.5720 -0.0624 0.101 Uiso 1 1 calc R . .
C39 C 0.1305(4) -0.4208(3) 0.6683(3) 0.0707(12) Uani 1 1 d . . .
H39 H 0.2000 -0.3787 0.6933 0.085 Uiso 1 1 calc R . .
C43 C -0.0348(4) -0.4586(3) 0.5809(2) 0.0693(13) Uani 1 1 d . . .
C6 C 0.4589(3) 0.4623(3) 0.1005(3) 0.0677(12) Uani 1 1 d . . .
C72 C 0.1767(4) -0.1942(4) 0.9912(3) 0.0799(14) Uani 1 1 d . . .
H72A H 0.1897 -0.1902 1.0464 0.120 Uiso 1 1 calc R . .
H72B H 0.1223 -0.2562 0.9647 0.120 Uiso 1 1 calc R . .
H72C H 0.1559 -0.1465 0.9745 0.120 Uiso 1 1 calc R . .
C62 C 0.3671(4) -0.3796(3) 0.5715(3) 0.0820(15) Uani 1 1 d . . .
H62 H 0.3363 -0.4399 0.5407 0.098 Uiso 1 1 calc R . .
C71 C 0.3516(4) 0.0031(3) 0.6889(3) 0.0740(13) Uani 1 1 d . . .
H71 H 0.3223 -0.0100 0.7287 0.089 Uiso 1 1 calc R . .
C61 C 0.3075(4) -0.3384(3) 0.5841(2) 0.0670(12) Uani 1 1 d . . .
H61 H 0.2358 -0.3715 0.5617 0.080 Uiso 1 1 calc R . .
O6 O 0.0814(3) -0.0753(3) 0.5946(2) 0.1019(12) Uani 1 1 d . . .
C53 C 0.1516(4) -0.1419(3) 0.4468(3) 0.0693(12) Uani 1 1 d . . .
C67 C 0.3796(4) -0.0488(3) 0.5754(3) 0.0759(13) Uani 1 1 d . . .
H67 H 0.3704 -0.0977 0.5387 0.091 Uiso 1 1 calc R . .
C64 C 0.5187(4) -0.2415(3) 0.6502(3) 0.0810(14) Uani 1 1 d . . .
H64 H 0.5904 -0.2088 0.6729 0.097 Uiso 1 1 calc R . .
C4 C 0.6134(4) 0.4939(4) 0.2032(3) 0.0952(18) Uani 1 1 d . . .
H4 H 0.6757 0.5358 0.2407 0.114 Uiso 1 1 calc R . .
C42 C -0.0763(4) -0.5487(3) 0.6008(3) 0.0865(17) Uani 1 1 d . . .
H42 H -0.1463 -0.5906 0.5781 0.104 Uiso 1 1 calc R . .
C50 C 0.1061(4) -0.0818(4) 0.5367(3) 0.0746(13) Uani 1 1 d . . .
C11 C 0.1970(7) 0.5732(4) -0.1021(4) 0.115(3) Uani 1 1 d . . .
H11 H 0.2172 0.6215 -0.1306 0.138 Uiso 1 1 calc R . .
C40 C 0.0898(4) -0.5115(3) 0.6882(3) 0.0774(14) Uani 1 1 d . . .
H40 H 0.1332 -0.5284 0.7248 0.093 Uiso 1 1 calc R . .
O9 O 0.5343(3) -0.3705(3) 0.5919(3) 0.1329(19) Uani 1 1 d D . .
C49 C -0.1148(5) -0.2814(4) 0.4040(3) 0.0831(15) Uani 1 1 d . . .
H49 H -0.0568 -0.2724 0.3899 0.100 Uiso 1 1 calc R . .
C37 C 0.3184(4) -0.0741(4) 0.2938(3) 0.0852(15) Uani 1 1 d . . .
H37A H 0.3088 -0.0919 0.3420 0.128 Uiso 1 1 calc R . .
H37B H 0.3906 -0.0486 0.2986 0.128 Uiso 1 1 calc R . .
H37C H 0.2791 -0.1291 0.2528 0.128 Uiso 1 1 calc R . .
C47 C -0.2687(6) -0.2608(5) 0.3833(4) 0.108(2) Uani 1 1 d . . .
H47 H -0.3146 -0.2398 0.3551 0.130 Uiso 1 1 calc R . .
C52 C 0.1557(5) -0.0495(4) 0.4247(3) 0.0884(17) Uani 1 1 d . . .
H52A H 0.2250 -0.0065 0.4251 0.106 Uiso 1 1 calc R . .
H52B H 0.1073 -0.0611 0.3731 0.106 Uiso 1 1 calc R . .
C63 C 0.4729(4) -0.3316(4) 0.6044(3) 0.0869(16) Uani 1 1 d . A .
C45 C -0.2176(4) -0.3348(4) 0.4889(3) 0.0871(15) Uani 1 1 d . . .
H45 H -0.2298 -0.3642 0.5308 0.105 Uiso 1 1 calc R . .
C5 C 0.5538(4) 0.5282(3) 0.1562(4) 0.0973(19) Uani 1 1 d . . .
H5 H 0.5751 0.5934 0.1607 0.117 Uiso 1 1 calc R . .
C41 C -0.0123(5) -0.5753(3) 0.6546(3) 0.0886(17) Uani 1 1 d . . .
H41 H -0.0384 -0.6355 0.6676 0.106 Uiso 1 1 calc R . .
C10 C 0.0986(7) 0.5312(5) -0.0996(4) 0.133(3) Uani 1 1 d . . .
H10 H 0.0514 0.5512 -0.1274 0.159 Uiso 1 1 calc R . .
C51 C 0.1267(5) -0.0090(4) 0.4840(3) 0.0952(17) Uani 1 1 d . . .
H51A H 0.0651 -0.0012 0.4602 0.114 Uiso 1 1 calc R . .
H51B H 0.1827 0.0524 0.5127 0.114 Uiso 1 1 calc R . .
C46 C -0.2843(5) -0.3014(5) 0.4476(5) 0.114(2) Uani 1 1 d . . .
H46 H -0.3401 -0.3062 0.4633 0.137 Uiso 1 1 calc R . .
C8 C 0.1352(4) 0.4269(4) -0.0177(3) 0.0777(13) Uani 1 1 d . . .
H8 H 0.1151 0.3775 0.0098 0.093 Uiso 1 1 calc R . .
C9 C 0.0652(5) 0.4589(5) -0.0569(4) 0.109(2) Uani 1 1 d . . .
H9 H -0.0022 0.4328 -0.0547 0.131 Uiso 1 1 calc R . .
C48 C -0.1859(6) -0.2523(5) 0.3621(3) 0.1021(19) Uani 1 1 d . . .
H48 H -0.1762 -0.2262 0.3183 0.122 Uiso 1 1 calc R . .
O3 O 0.6260(2) 0.19100(19) -0.14602(18) 0.0671(8) Uani 1 1 d . . .
O7 O 0.1753(4) -0.1941(2) 0.4138(2) 0.0996(13) Uani 1 1 d . . .
O2 O 0.0372(3) 0.1830(3) -0.0119(2) 0.0976(12) Uani 1 1 d . . .
O1 O 0.2093(3) 0.2968(3) -0.1812(2) 0.1234(18) Uani 1 1 d . . .
O10 O 0.4982(4) 0.2126(3) 0.6218(3) 0.1304(17) Uani 1 1 d . . .
C13 C 0.1361(4) 0.2595(3) -0.1571(3) 0.0756(14) Uani 1 1 d . . .
C16 C 0.0498(3) 0.1995(3) -0.0736(3) 0.0647(11) Uani 1 1 d . . .
C70 C 0.4069(4) 0.0971(3) 0.6820(3) 0.0837(15) Uani 1 1 d . . .
H70 H 0.4167 0.1465 0.7185 0.100 Uiso 1 1 calc R . .
C36 C -0.0996(4) -0.1555(4) -0.3327(3) 0.104(2) Uani 1 1 d . . .
H36A H -0.1640 -0.2099 -0.3610 0.156 Uiso 1 1 calc R . .
H36B H -0.0435 -0.1616 -0.3442 0.156 Uiso 1 1 calc R . .
H36C H -0.1017 -0.0986 -0.3478 0.156 Uiso 1 1 calc R . .
C14 C 0.0214(5) 0.2169(5) -0.2055(3) 0.116(2) Uani 1 1 d . . .
H14A H 0.0039 0.2661 -0.2250 0.139 Uiso 1 1 calc R . .
H14B H 0.0049 0.1690 -0.2493 0.139 Uiso 1 1 calc R . .
C69 C 0.4465(4) 0.1171(4) 0.6230(4) 0.0887(16) Uani 1 1 d . . .
C68 C 0.4329(4) 0.0445(4) 0.5672(3) 0.0864(15) Uani 1 1 d . . .
H68 H 0.4589 0.0584 0.5258 0.104 Uiso 1 1 calc R . .
C15 C -0.0347(4) 0.1741(4) -0.1512(3) 0.0991(19) Uani 1 1 d . . .
H15A H -0.0741 0.1054 -0.1679 0.119 Uiso 1 1 calc R . .
H15B H -0.0817 0.2003 -0.1477 0.119 Uiso 1 1 calc R . .
C74 C 0.5423(9) 0.2376(6) 0.5637(6) 0.199(5) Uani 1 1 d . . .
H74A H 0.5765 0.3058 0.5697 0.299 Uiso 1 1 calc R . .
H74B H 0.4892 0.2110 0.5139 0.299 Uiso 1 1 calc R . .
H74C H 0.5920 0.2133 0.5672 0.299 Uiso 1 1 calc R . .
C19 C 0.5430(3) 0.2660(3) -0.0893(2) 0.0583(10) Uani 1 1 d . . .
H19 H 0.5875 0.3263 -0.0948 0.070 Uiso 1 1 calc R . .
C35 C 0.7003(4) 0.2848(3) -0.1517(3) 0.103(2) Uani 1 1 d . . .
H35A H 0.7477 0.2781 -0.1752 0.155 Uiso 1 1 calc R . .
H35B H 0.7382 0.3232 -0.1005 0.155 Uiso 1 1 calc R . .
H35C H 0.6640 0.3149 -0.1831 0.155 Uiso 1 1 calc R . .
C73 C 0.5038(4) -0.4594(3) 0.5489(3) 0.176(7) Uani 0.592(13) 1 d PRDU A 1
H73A H 0.5641 -0.4675 0.5501 0.264 Uiso 0.592(13) 1 calc PR A 1
H73B H 0.4654 -0.4637 0.4960 0.264 Uiso 0.592(13) 1 calc PR A 1
H73C H 0.4609 -0.5085 0.5710 0.264 Uiso 0.592(13) 1 calc PR A 1
C73' C 0.6288(4) -0.3389(3) 0.6338(3) 0.171(10) Uani 0.408(13) 1 d PRDU A 2
H73D H 0.6587 -0.3753 0.6153 0.256 Uiso 0.408(13) 1 calc PR A 2
H73E H 0.6324 -0.3443 0.6869 0.256 Uiso 0.408(13) 1 calc PR A 2
H73F H 0.6666 -0.2731 0.6309 0.256 Uiso 0.408(13) 1 calc PR A 2
Cl1 Cl 0.0990(4) 0.3891(3) 0.2474(3) 0.277(8) Uani 0.25 1 d PRU . .
Cl2 Cl 0.2560(4) 0.4759(3) 0.3493(3) 0.244(6) Uani 0.25 1 d PRU . .
C75 C 0.2022(4) 0.4361(3) 0.2673(3) 0.200(18) Uani 0.25 1 d PRU . .
H75A H 0.2201 0.4875 0.2381 0.240 Uiso 0.25 1 calc PR . .
H75B H 0.2274 0.3929 0.2516 0.240 Uiso 0.25 1 calc PR . .
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'
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'
Cl Cl 0.1484 0.1585 '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
C1 Pd1 N2 78.28(14) . . ?
C1 Pd1 N3 172.74(13) . . ?
N2 Pd1 N3 94.47(12) . . ?
C1 Pd1 P1 95.64(11) . . ?
N2 Pd1 P1 170.51(10) . . ?
N3 Pd1 P1 91.51(8) . . ?
C38 Pd2 N6 175.25(15) . . ?
C38 Pd2 N5 78.47(16) . . ?
N6 Pd2 N5 96.83(14) . . ?
C38 Pd2 P2 94.09(12) . . ?
N6 Pd2 P2 90.66(10) . . ?
N5 Pd2 P2 169.84(10) . . ?
C17 P1 C29 110.14(17) . . ?
C17 P1 C23 102.82(16) . . ?
C29 P1 C23 104.11(15) . . ?
C17 P1 Pd1 112.57(11) . . ?
C29 P1 Pd1 110.98(12) . . ?
C23 P1 Pd1 115.64(13) . . ?
C66 P2 C60 103.2(2) . . ?
C66 P2 C54 103.56(19) . . ?
C60 P2 C54 108.48(19) . . ?
C66 P2 Pd2 116.24(15) . . ?
C60 P2 Pd2 115.02(13) . . ?
C54 P2 Pd2 109.51(14) . . ?
C2 C1 C6 115.8(3) . . ?
C2 C1 Pd1 134.2(3) . . ?
C6 C1 Pd1 110.0(3) . . ?
C13 N3 C16 111.8(4) . . ?
C13 N3 Pd1 123.0(3) . . ?
C16 N3 Pd1 125.0(3) . . ?
N1 N2 C7 115.4(3) . . ?
N1 N2 Pd1 117.4(3) . . ?
C7 N2 Pd1 126.3(2) . . ?
C24 C23 C28 118.2(3) . . ?
C24 C23 P1 120.4(3) . . ?
C28 C23 P1 121.3(3) . . ?
C32 O5 C37 117.3(3) . . ?
C22 C17 C18 117.8(3) . . ?
C22 C17 P1 123.2(3) . . ?
C18 C17 P1 118.7(3) . . ?
C30 C29 C34 118.3(3) . . ?
C30 C29 P1 125.7(3) . . ?
C34 C29 P1 116.0(3) . . ?
C32 C33 C34 119.8(4) . . ?
C26 O4 C36 119.0(3) . . ?
C30 C31 C32 119.9(4) . . ?
C19 C18 C17 121.1(3) . . ?
C57 O8 C72 118.5(4) . . ?
C26 C27 C28 121.0(4) . . ?
O5 C32 C33 114.9(4) . . ?
O5 C32 C31 125.1(4) . . ?
C33 C32 C31 119.9(4) . . ?
O8 C57 C58 116.3(4) . . ?
O8 C57 C56 123.7(4) . . ?
C58 C57 C56 120.0(4) . . ?
C24 C25 C26 119.0(3) . . ?
C27 C26 O4 115.9(3) . . ?
C27 C26 C25 120.0(3) . . ?
O4 C26 C25 124.1(3) . . ?
C27 C28 C23 120.3(3) . . ?
C25 C24 C23 121.5(3) . . ?
C55 C54 C59 117.8(4) . . ?
C55 C54 P2 117.4(3) . . ?
C59 C54 P2 124.8(3) . . ?
O3 C20 C19 124.5(3) . . ?
O3 C20 C21 116.9(3) . . ?
C19 C20 C21 118.6(4) . . ?
C50 N6 C53 110.8(4) . . ?
C50 N6 Pd2 123.8(3) . . ?
C53 N6 Pd2 125.3(3) . . ?
C22 C21 C20 120.4(3) . . ?
N2 N1 C6 112.4(3) . . ?
C31 C30 C29 121.5(4) . . ?
C57 C58 C59 120.4(4) . . ?
C33 C34 C29 120.7(4) . . ?
C21 C22 C17 121.5(3) . . ?
C8 C7 C12 121.6(5) . . ?
C8 C7 N2 117.4(4) . . ?
C12 C7 N2 120.9(4) . . ?
N4 N5 C44 113.4(4) . . ?
N4 N5 Pd2 117.1(3) . . ?
C44 N5 Pd2 128.5(3) . . ?
C67 C66 C71 117.0(4) . . ?
C67 C66 P2 121.3(3) . . ?
C71 C66 P2 121.6(4) . . ?
C58 C59 C54 120.7(4) . . ?
C1 C2 C3 121.7(4) . . ?
C54 C55 C56 121.9(4) . . ?
N5 N4 C43 112.8(4) . . ?
C39 C38 C43 114.6(4) . . ?
C39 C38 Pd2 134.4(3) . . ?
C43 C38 Pd2 111.0(3) . . ?
C57 C56 C55 119.1(4) . . ?
C65 C60 C61 117.8(4) . . ?
C65 C60 P2 121.9(3) . . ?
C61 C60 P2 120.3(3) . . ?
C49 C44 C45 120.5(5) . . ?
C49 C44 N5 120.8(5) . . ?
C45 C44 N5 118.7(4) . . ?
C4 C3 C2 120.9(5) . . ?
C64 C65 C60 121.4(4) . . ?
C11 C12 C7 120.4(6) . . ?
C38 C39 C40 122.7(4) . . ?
N4 C43 C42 116.5(4) . . ?
N4 C43 C38 120.2(4) . . ?
C42 C43 C38 123.2(4) . . ?
N1 C6 C1 120.3(3) . . ?
N1 C6 C5 116.2(4) . . ?
C1 C6 C5 123.3(4) . . ?
C61 C62 C63 119.5(4) . . ?
C70 C71 C66 120.5(5) . . ?
C62 C61 C60 121.8(4) . . ?
O7 C53 N6 125.3(4) . . ?
O7 C53 C52 125.2(4) . . ?
N6 C53 C52 109.4(4) . . ?
C68 C67 C66 122.8(5) . . ?
C65 C64 C63 119.4(4) . . ?
C5 C4 C3 119.8(4) . . ?
C41 C42 C43 119.6(5) . . ?
O6 C50 N6 124.0(5) . . ?
O6 C50 C51 125.6(5) . . ?
N6 C50 C51 110.3(4) . . ?
C10 C11 C12 118.7(7) . . ?
C41 C40 C39 121.1(5) . . ?
C73' O9 C63 122.3(4) . . ?
C73' O9 C73 107.9(5) . . ?
C63 O9 C73 128.0(4) . . ?
C44 C49 C48 118.9(6) . . ?
C48 C47 C46 119.1(7) . . ?
C51 C52 C53 105.5(4) . . ?
O9 C63 C62 120.7(5) . . ?
O9 C63 C64 119.2(5) . . ?
C62 C63 C64 120.1(5) . . ?
C46 C45 C44 118.9(6) . . ?
C4 C5 C6 118.6(4) . . ?
C40 C41 C42 118.8(5) . . ?
C11 C10 C9 122.5(6) . . ?
C52 C51 C50 103.9(4) . . ?
C47 C46 C45 120.7(7) . . ?
C7 C8 C9 118.3(6) . . ?
C8 C9 C10 118.4(7) . . ?
C47 C48 C49 121.8(6) . . ?
C20 O3 C35 117.1(3) . . ?
C69 O10 C74 117.7(6) . . ?
O1 C13 N3 124.4(5) . . ?
O1 C13 C14 126.1(5) . . ?
N3 C13 C14 109.4(4) . . ?
O2 C16 N3 124.3(4) . . ?
O2 C16 C15 126.4(5) . . ?
N3 C16 C15 109.3(4) . . ?
C69 C70 C71 120.5(5) . . ?
C15 C14 C13 104.6(4) . . ?
C70 C69 O10 115.0(6) . . ?
C70 C69 C68 121.2(5) . . ?
O10 C69 C68 123.8(6) . . ?
C67 C68 C69 117.9(5) . . ?
C14 C15 C16 104.6(4) . . ?
C20 C19 C18 120.5(3) . . ?
Cl1 C75 Cl2 115.3 . . ?
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 C1 2.016(4) . ?
Pd1 N2 2.069(3) . ?
Pd1 N3 2.077(3) . ?
Pd1 P1 2.2575(9) . ?
Pd2 C38 2.006(4) . ?
Pd2 N6 2.095(3) . ?
Pd2 N5 2.113(3) . ?
Pd2 P2 2.2583(11) . ?
P1 C17 1.816(4) . ?
P1 C29 1.818(4) . ?
P1 C23 1.825(3) . ?
P2 C66 1.817(4) . ?
P2 C60 1.817(5) . ?
P2 C54 1.820(4) . ?
C1 C2 1.380(6) . ?
C1 C6 1.398(5) . ?
N3 C13 1.341(5) . ?
N3 C16 1.365(5) . ?
N2 N1 1.264(4) . ?
N2 C7 1.445(5) . ?
C23 C24 1.393(5) . ?
C23 C28 1.395(5) . ?
O5 C32 1.366(4) . ?
O5 C37 1.421(6) . ?
C17 C22 1.390(5) . ?
C17 C18 1.390(5) . ?
C29 C30 1.388(5) . ?
C29 C34 1.396(5) . ?
C33 C32 1.386(6) . ?
C33 C34 1.391(6) . ?
O4 C26 1.369(4) . ?
O4 C36 1.398(5) . ?
C31 C30 1.376(5) . ?
C31 C32 1.386(5) . ?
C18 C19 1.383(5) . ?
O8 C57 1.368(5) . ?
O8 C72 1.425(6) . ?
C27 C26 1.367(5) . ?
C27 C28 1.373(5) . ?
C57 C58 1.375(6) . ?
C57 C56 1.383(6) . ?
C25 C24 1.378(5) . ?
C25 C26 1.393(5) . ?
C54 C55 1.384(6) . ?
C54 C59 1.392(5) . ?
C20 O3 1.346(5) . ?
C20 C19 1.380(5) . ?
C20 C21 1.400(5) . ?
N6 C50 1.360(6) . ?
N6 C53 1.361(5) . ?
C21 C22 1.366(5) . ?
N1 C6 1.392(6) . ?
C58 C59 1.384(6) . ?
C7 C8 1.375(7) . ?
C7 C12 1.385(6) . ?
N5 N4 1.271(5) . ?
N5 C44 1.425(6) . ?
C66 C67 1.385(6) . ?
C66 C71 1.409(6) . ?
C2 C3 1.402(6) . ?
C55 C56 1.387(6) . ?
N4 C43 1.396(6) . ?
C38 C39 1.385(6) . ?
C38 C43 1.418(6) . ?
C60 C65 1.383(6) . ?
C60 C61 1.382(5) . ?
C44 C49 1.369(7) . ?
C44 C45 1.397(7) . ?
C3 C4 1.378(7) . ?
C65 C64 1.366(7) . ?
C12 C11 1.362(8) . ?
C39 C40 1.405(6) . ?
C43 C42 1.397(6) . ?
C6 C5 1.415(6) . ?
C62 C61 1.364(7) . ?
C62 C63 1.370(7) . ?
C71 C70 1.390(7) . ?
O6 C50 1.218(5) . ?
C53 O7 1.213(6) . ?
C53 C52 1.508(7) . ?
C67 C68 1.383(7) . ?
C64 C63 1.389(7) . ?
C4 C5 1.363(7) . ?
C42 C41 1.388(7) . ?
C50 C51 1.512(7) . ?
C11 C10 1.354(11) . ?
C40 C41 1.366(7) . ?
O9 C73' 1.274(6) . ?
O9 C63 1.361(7) . ?
O9 C73 1.392(6) . ?
C49 C48 1.390(8) . ?
C47 C48 1.353(9) . ?
C47 C46 1.384(9) . ?
C52 C51 1.474(7) . ?
C45 C46 1.383(9) . ?
C10 C9 1.402(11) . ?
C8 C9 1.393(8) . ?
O3 C35 1.456(5) . ?
O2 C16 1.207(5) . ?
O1 C13 1.215(6) . ?
O10 C69 1.374(6) . ?
O10 C74 1.378(9) . ?
C13 C14 1.529(7) . ?
C16 C15 1.518(6) . ?
C70 C69 1.347(8) . ?
C14 C15 1.471(8) . ?
C69 C68 1.399(8) . ?
Cl1 C75 1.3346 . ?
Cl2 C75 1.4467 . ?
