#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:46:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179814 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/10/7011053.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_7011053
loop_
_publ_author_name
'Alexandra M. Z. Slawin'
'Matthew Wainwright'
'J. Derek Woollins'
_publ_section_title
;
 The preparation and coordination chemistry of phosphorus(III)
 derivatives of dialkyl hydrazines
;
_journal_issue                   4
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              513
_journal_page_last               519
_journal_paper_doi               10.1039/b107072j
_journal_year                    2002
_chemical_formula_moiety         'C28 H30 Cl2 N2 O4 P2 Pd'
_chemical_formula_sum            'C28 H30 Cl2 N2 O4 P2 Pd'
_chemical_formula_weight         697.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.61
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2887(4)
_cell_length_b                   8.8062(2)
_cell_length_c                   32.0433(5)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      337
_cell_measurement_theta_min      23
_cell_volume                     6057.4(2)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25083
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.774110
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00105(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0195P)²+3.6920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                5675
_reflns_number_total             8637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107072j.txt
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        6057.3(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7011053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.961416(19) 0.62972(5) 0.720890(13) 0.03974(14) Uani 1 1 d . . .
Cl1 Cl 0.97168(7) 0.4595(2) 0.66705(5) 0.0650(5) Uani 1 1 d . . .
Cl2 Cl 0.85289(6) 0.64174(19) 0.69419(5) 0.0596(4) Uani 1 1 d . . .
P1 P 0.95771(7) 0.78278(18) 0.77437(4) 0.0408(4) Uani 1 1 d . . .
O1 O 0.91236(16) 0.7397(4) 0.80393(11) 0.0485(10) Uani 1 1 d . . .
C1 C 0.9228(2) 0.5995(7) 0.82666(18) 0.0447(15) Uani 1 1 d . . .
C2 C 0.9521(3) 0.6048(8) 0.87054(18) 0.0562(17) Uani 1 1 d . . .
H2A H 0.9623 0.6968 0.8850 0.067 Uiso 1 1 calc R . .
C3 C 0.9657(3) 0.4669(8) 0.89228(19) 0.0608(18) Uani 1 1 d . . .
H3A H 0.9859 0.4663 0.9217 0.073 Uiso 1 1 calc R . .
C4 C 0.9499(3) 0.3332(8) 0.8710(2) 0.0664(19) Uani 1 1 d . . .
H4A H 0.9593 0.2421 0.8860 0.080 Uiso 1 1 calc R . .
C5 C 0.9201(3) 0.3315(8) 0.8271(2) 0.072(2) Uani 1 1 d . . .
H5A H 0.9095 0.2395 0.8128 0.086 Uiso 1 1 calc R . .
C6 C 0.9062(3) 0.4658(8) 0.80484(19) 0.0532(16) Uani 1 1 d . . .
H6A H 0.8858 0.4659 0.7754 0.064 Uiso 1 1 calc R . .
O7 O 0.93812(16) 0.9538(4) 0.76372(11) 0.0494(10) Uani 1 1 d . . .
C7 C 0.8809(3) 1.0196(7) 0.74154(18) 0.0474(15) Uani 1 1 d . . .
C8 C 0.8247(3) 0.9630(8) 0.7439(2) 0.0653(18) Uani 1 1 d . . .
H8A H 0.8226 0.8743 0.7592 0.078 Uiso 1 1 calc R . .
C9 C 0.7707(3) 1.0413(10) 0.7227(2) 0.084(2) Uani 1 1 d . . .
H9A H 0.7319 1.0044 0.7236 0.101 Uiso 1 1 calc R . .
C10 C 0.7748(4) 1.1727(10) 0.7007(2) 0.092(3) Uani 1 1 d . . .
H10A H 0.7389 1.2265 0.6874 0.111 Uiso 1 1 calc R . .
C11 C 0.8310(4) 1.2245(9) 0.6983(2) 0.090(3) Uani 1 1 d . . .
H11A H 0.8332 1.3115 0.6824 0.107 Uiso 1 1 calc R . .
C12 C 0.8845(3) 1.1496(7) 0.71919(18) 0.0607(18) Uani 1 1 d . . .
H12A H 0.9230 1.1872 0.7181 0.073 Uiso 1 1 calc R . .
N1 N 1.02965(19) 0.8063(5) 0.80518(13) 0.0438(12) Uani 1 1 d . . .
C13 C 1.0492(3) 0.9267(7) 0.83788(18) 0.0620(18) Uani 1 1 d . . .
H13A H 1.0748 0.8823 0.8644 0.074 Uiso 1 1 calc R . .
H13B H 1.0125 0.9698 0.8442 0.074 Uiso 1 1 calc R . .
C14 C 1.0848(3) 1.0502(8) 0.8238(2) 0.095(2) Uani 1 1 d . . .
H14A H 1.0965 1.1249 0.8464 0.142 Uiso 1 1 calc R . .
H14B H 1.0593 1.0968 0.7980 0.142 Uiso 1 1 calc R . .
H14C H 1.1215 1.0087 0.8180 0.142 Uiso 1 1 calc R . .
N2 N 1.07673(19) 0.6978(5) 0.80314(13) 0.0445(12) Uani 1 1 d . . .
C27 C 1.0812(3) 0.5702(8) 0.83641(18) 0.071(2) Uani 1 1 d . . .
H27A H 1.0707 0.6114 0.8616 0.085 Uiso 1 1 calc R . .
H27B H 1.0505 0.4931 0.8240 0.085 Uiso 1 1 calc R . .
C28 C 1.1423(3) 0.4985(8) 0.8504(2) 0.085(2) Uani 1 1 d . . .
H28A H 1.1416 0.4205 0.8712 0.127 Uiso 1 1 calc R . .
H28B H 1.1730 0.5733 0.8634 0.127 Uiso 1 1 calc R . .
H28C H 1.1527 0.4545 0.8258 0.127 Uiso 1 1 calc R . .
P2 P 1.06198(7) 0.64803(18) 0.75060(5) 0.0413(4) Uani 1 1 d . . .
O15 O 1.09557(16) 0.7801(4) 0.73211(11) 0.0505(10) Uani 1 1 d . . .
C15 C 1.0703(3) 0.8456(7) 0.69068(18) 0.0463(15) Uani 1 1 d . . .
C16 C 1.0462(3) 0.9858(8) 0.6878(2) 0.071(2) Uani 1 1 d . . .
H16A H 1.0442 1.0381 0.7127 0.085 Uiso 1 1 calc R . .
C17 C 1.0242(3) 1.0522(8) 0.6470(3) 0.081(2) Uani 1 1 d . . .
H17A H 1.0075 1.1495 0.6443 0.098 Uiso 1 1 calc R . .
C18 C 1.0273(3) 0.9740(9) 0.6113(2) 0.081(2) Uani 1 1 d . . .
H18A H 1.0129 1.0183 0.5841 0.097 Uiso 1 1 calc R . .
C19 C 1.0512(3) 0.8326(9) 0.6149(2) 0.082(2) Uani 1 1 d . . .
H19A H 1.0527 0.7795 0.5901 0.098 Uiso 1 1 calc R . .
C20 C 1.0736(3) 0.7655(7) 0.6552(2) 0.0623(18) Uani 1 1 d . . .
H20A H 1.0903 0.6681 0.6579 0.075 Uiso 1 1 calc R . .
O21 O 1.10252(17) 0.5012(4) 0.75281(12) 0.0573(11) Uani 1 1 d . . .
C21 C 1.1519(3) 0.4774(7) 0.73331(18) 0.0488(16) Uani 1 1 d . . .
C22 C 1.1416(3) 0.3832(8) 0.6990(2) 0.076(2) Uani 1 1 d . . .
H22A H 1.1027 0.3392 0.6877 0.091 Uiso 1 1 calc R . .
C23 C 1.1907(4) 0.3529(10) 0.6808(2) 0.097(3) Uani 1 1 d . . .
H23A H 1.1849 0.2872 0.6573 0.116 Uiso 1 1 calc R . .
C24 C 1.2454(5) 0.4180(11) 0.6971(3) 0.099(3) Uani 1 1 d . . .
H24A H 1.2776 0.3984 0.6844 0.119 Uiso 1 1 calc R . .
C25 C 1.2562(3) 0.5129(10) 0.7319(3) 0.093(3) Uani 1 1 d . . .
H25A H 1.2954 0.5553 0.7433 0.112 Uiso 1 1 calc R . .
C26 C 1.2077(3) 0.5451(8) 0.7498(2) 0.074(2) Uani 1 1 d . . .
H26A H 1.2134 0.6123 0.7730 0.089 Uiso 1 1 calc R . .
Pd2 Pd 0.710702(19) 0.78292(5) 0.472177(13) 0.03796(14) Uani 1 1 d . . .
Cl3 Cl 0.71567(7) 0.65089(19) 0.40975(5) 0.0637(5) Uani 1 1 d . . .
Cl4 Cl 0.60116(6) 0.78979(18) 0.45289(4) 0.0525(4) Uani 1 1 d . . .
P3 P 0.71612(7) 0.90616(16) 0.53304(4) 0.0388(4) Uani 1 1 d . . .
O31 O 0.70586(15) 1.0843(4) 0.52779(11) 0.0447(10) Uani 1 1 d . . .
C31 C 0.6513(3) 1.1654(6) 0.50744(17) 0.0423(14) Uani 1 1 d . . .
C32 C 0.5948(3) 1.1344(7) 0.51588(18) 0.0537(16) Uani 1 1 d . . .
H32A H 0.5906 1.0541 0.5338 0.064 Uiso 1 1 calc R . .
C33 C 0.5447(3) 1.2267(8) 0.4969(2) 0.0659(19) Uani 1 1 d . . .
H33A H 0.5064 1.2077 0.5024 0.079 Uiso 1 1 calc R . .
C34 C 0.5495(3) 1.3431(8) 0.4708(2) 0.067(2) Uani 1 1 d . . .
H34A H 0.5152 1.4038 0.4584 0.081 Uiso 1 1 calc R . .
C35 C 0.6061(4) 1.3705(8) 0.4628(2) 0.073(2) Uani 1 1 d . . .
H35A H 0.6102 1.4510 0.4450 0.087 Uiso 1 1 calc R . .
C36 C 0.6569(3) 1.2799(7) 0.4810(2) 0.0616(18) Uani 1 1 d . . .
H36A H 0.6948 1.2979 0.4749 0.074 Uiso 1 1 calc R . .
O37 O 0.67059(15) 0.8731(4) 0.56272(11) 0.0448(9) Uani 1 1 d . . .
C37 C 0.6683(2) 0.7329(6) 0.58331(17) 0.0409(14) Uani 1 1 d . . .
C38 C 0.7003(3) 0.7204(7) 0.62597(18) 0.0567(17) Uani 1 1 d . . .
H38A H 0.7251 0.7996 0.6402 0.068 Uiso 1 1 calc R . .
C39 C 0.6948(3) 0.5867(9) 0.6477(2) 0.074(2) Uani 1 1 d . . .
H39A H 0.7166 0.5745 0.6766 0.089 Uiso 1 1 calc R . .
C40 C 0.6571(3) 0.4729(8) 0.6261(2) 0.074(2) Uani 1 1 d . . .
H40A H 0.6526 0.3843 0.6408 0.089 Uiso 1 1 calc R . .
C41 C 0.6259(3) 0.4879(7) 0.5831(2) 0.0655(18) Uani 1 1 d . . .
H41A H 0.6012 0.4088 0.5687 0.079 Uiso 1 1 calc R . .
C42 C 0.6310(3) 0.6202(7) 0.56141(18) 0.0526(16) Uani 1 1 d . . .
H42A H 0.6096 0.6322 0.5324 0.063 Uiso 1 1 calc R . .
N3 N 0.7886(2) 0.8936(5) 0.56441(13) 0.0440(12) Uani 1 1 d . . .
C43 C 0.8148(3) 0.9965(7) 0.60094(17) 0.0565(17) Uani 1 1 d . . .
H43A H 0.8389 0.9375 0.6253 0.068 Uiso 1 1 calc R . .
H43B H 0.7810 1.0445 0.6097 0.068 Uiso 1 1 calc R . .
C44 C 0.8559(3) 1.1177(7) 0.5901(2) 0.076(2) Uani 1 1 d . . .
H44A H 0.8720 1.1810 0.6150 0.115 Uiso 1 1 calc R . .
H44B H 0.8321 1.1785 0.5666 0.115 Uiso 1 1 calc R . .
H44C H 0.8899 1.0710 0.5818 0.115 Uiso 1 1 calc R . .
N4 N 0.83345(19) 0.8060(5) 0.55005(13) 0.0420(11) Uani 1 1 d . . .
C57 C 0.8546(3) 0.6662(7) 0.57644(19) 0.0644(19) Uani 1 1 d . . .
H57A H 0.8655 0.6941 0.6068 0.077 Uiso 1 1 calc R . .
H57B H 0.8923 0.6295 0.5701 0.077 Uiso 1 1 calc R . .
C58 C 0.8085(3) 0.5381(7) 0.5695(2) 0.082(2) Uani 1 1 d . . .
H58A H 0.8262 0.4542 0.5878 0.123 Uiso 1 1 calc R . .
H58B H 0.7983 0.5066 0.5397 0.123 Uiso 1 1 calc R . .
H58C H 0.7713 0.5716 0.5765 0.123 Uiso 1 1 calc R . .
P4 P 0.81242(6) 0.79977(17) 0.49618(4) 0.0396(4) Uani 1 1 d . . .
O45 O 0.84179(16) 0.9528(4) 0.48488(11) 0.0472(10) Uani 1 1 d . . .
C45 C 0.8193(3) 1.0392(7) 0.4469(2) 0.0522(16) Uani 1 1 d . . .
C46 C 0.8049(3) 1.1863(8) 0.4515(3) 0.083(2) Uani 1 1 d . . .
H46A H 0.8083 1.2263 0.4789 0.099 Uiso 1 1 calc R . .
C47 C 0.7851(5) 1.2763(12) 0.4153(4) 0.131(5) Uani 1 1 d . . .
H47A H 0.7734 1.3767 0.4178 0.158 Uiso 1 1 calc R . .
C48 C 0.7829(4) 1.2159(15) 0.3764(4) 0.135(5) Uani 1 1 d . . .
H48A H 0.7705 1.2770 0.3519 0.162 Uiso 1 1 calc R . .
C49 C 0.7984(4) 1.0683(12) 0.3715(3) 0.110(3) Uani 1 1 d . . .
H49A H 0.7961 1.0295 0.3442 0.132 Uiso 1 1 calc R . .
C50 C 0.8174(3) 0.9775(8) 0.4077(2) 0.075(2) Uani 1 1 d . . .
H50A H 0.8287 0.8768 0.4053 0.090 Uiso 1 1 calc R . .
O51 O 0.85216(16) 0.6660(4) 0.48533(12) 0.0509(10) Uani 1 1 d . . .
C51 C 0.9097(3) 0.6732(6) 0.47473(17) 0.0425(15) Uani 1 1 d . . .
C52 C 0.9140(3) 0.5923(7) 0.4396(2) 0.0670(19) Uani 1 1 d . . .
H52A H 0.8800 0.5392 0.4228 0.080 Uiso 1 1 calc R . .
C53 C 0.9708(5) 0.5914(8) 0.4296(3) 0.089(3) Uani 1 1 d . . .
H53A H 0.9753 0.5359 0.4060 0.107 Uiso 1 1 calc R . .
C54 C 1.0193(4) 0.6706(10) 0.4540(3) 0.090(3) Uani 1 1 d . . .
H54A H 1.0568 0.6717 0.4466 0.108 Uiso 1 1 calc R . .
C55 C 1.0142(3) 0.7489(9) 0.4894(2) 0.081(2) Uani 1 1 d . . .
H55A H 1.0482 0.8016 0.5064 0.097 Uiso 1 1 calc R . .
C56 C 0.9584(3) 0.7498(8) 0.5000(2) 0.070(2) Uani 1 1 d . . .
H56A H 0.9544 0.8024 0.5243 0.084 Uiso 1 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
P2 Pd1 P1 82.24(5) . . ?
P2 Pd1 Cl1 94.35(6) . . ?
P1 Pd1 Cl1 176.04(6) . . ?
P2 Pd1 Cl2 172.02(6) . . ?
P1 Pd1 Cl2 90.30(5) . . ?
Cl1 Pd1 Cl2 93.20(6) . . ?
O7 P1 O1 99.9(2) . . ?
O7 P1 N1 100.2(2) . . ?
O1 P1 N1 109.9(2) . . ?
O7 P1 Pd1 118.83(15) . . ?
O1 P1 Pd1 118.47(16) . . ?
N1 P1 Pd1 107.95(16) . . ?
C1 O1 P1 117.7(3) . . ?
C6 C1 C2 122.5(6) . . ?
C6 C1 O1 120.1(5) . . ?
C2 C1 O1 117.4(6) . . ?
C1 C2 C3 117.4(6) . . ?
C4 C3 C2 120.8(6) . . ?
C3 C4 C5 120.6(6) . . ?
C4 C5 C6 119.9(6) . . ?
C1 C6 C5 118.9(6) . . ?
C7 O7 P1 131.4(4) . . ?
C12 C7 C8 121.2(6) . . ?
C12 C7 O7 115.9(6) . . ?
C8 C7 O7 122.7(6) . . ?
C7 C8 C9 118.5(7) . . ?
C10 C9 C8 119.9(7) . . ?
C11 C10 C9 120.3(8) . . ?
C10 C11 C12 120.5(8) . . ?
C7 C12 C11 119.6(7) . . ?
N2 N1 C13 115.6(4) . . ?
N2 N1 P1 119.5(3) . . ?
C13 N1 P1 124.7(4) . . ?
N1 C13 C14 113.1(5) . . ?
N1 N2 C27 111.6(4) . . ?
N1 N2 P2 105.7(3) . . ?
C27 N2 P2 117.6(4) . . ?
C28 C27 N2 114.3(5) . . ?
O21 P2 O15 107.3(2) . . ?
O21 P2 N2 102.4(2) . . ?
O15 P2 N2 101.5(2) . . ?
O21 P2 Pd1 117.91(17) . . ?
O15 P2 Pd1 115.02(15) . . ?
N2 P2 Pd1 110.79(16) . . ?
C15 O15 P2 122.8(3) . . ?
C16 C15 C20 122.3(6) . . ?
C16 C15 O15 119.3(6) . . ?
C20 C15 O15 118.4(6) . . ?
C15 C16 C17 118.8(6) . . ?
C18 C17 C16 119.6(7) . . ?
C19 C18 C17 120.6(7) . . ?
C18 C19 C20 120.5(7) . . ?
C15 C20 C19 118.2(6) . . ?
C21 O21 P2 127.4(4) . . ?
C22 C21 C26 121.8(6) . . ?
C22 C21 O21 117.9(6) . . ?
C26 C21 O21 120.2(5) . . ?
C21 C22 C23 118.6(7) . . ?
C24 C23 C22 119.7(7) . . ?
C23 C24 C25 122.0(8) . . ?
C24 C25 C26 118.8(8) . . ?
C21 C26 C25 119.1(7) . . ?
P4 Pd2 P3 81.46(5) . . ?
P4 Pd2 Cl3 92.92(6) . . ?
P3 Pd2 Cl3 174.36(6) . . ?
P4 Pd2 Cl4 172.60(6) . . ?
P3 Pd2 Cl4 91.46(5) . . ?
Cl3 Pd2 Cl4 94.17(5) . . ?
O31 P3 O37 98.44(19) . . ?
O31 P3 N3 102.6(2) . . ?
O37 P3 N3 107.4(2) . . ?
O31 P3 Pd2 114.85(14) . . ?
O37 P3 Pd2 123.07(15) . . ?
N3 P3 Pd2 108.34(16) . . ?
C31 O31 P3 129.2(3) . . ?
C36 C31 C32 120.9(6) . . ?
C36 C31 O31 117.2(5) . . ?
C32 C31 O31 121.8(5) . . ?
C33 C32 C31 117.9(6) . . ?
C34 C33 C32 122.0(6) . . ?
C33 C34 C35 118.8(6) . . ?
C36 C35 C34 120.6(6) . . ?
C31 C36 C35 119.7(6) . . ?
C37 O37 P3 123.3(3) . . ?
C42 C37 C38 122.6(6) . . ?
C42 C37 O37 119.5(5) . . ?
C38 C37 O37 117.7(5) . . ?
C37 C38 C39 118.5(6) . . ?
C40 C39 C38 119.5(6) . . ?
C41 C40 C39 120.8(6) . . ?
C40 C41 C42 120.0(6) . . ?
C37 C42 C41 118.6(6) . . ?
N4 N3 C43 115.2(4) . . ?
N4 N3 P3 119.4(3) . . ?
C43 N3 P3 123.6(4) . . ?
N3 C43 C44 112.9(5) . . ?
N3 N4 C57 113.8(4) . . ?
N3 N4 P4 109.0(3) . . ?
C57 N4 P4 121.2(4) . . ?
N4 C57 C58 115.8(5) . . ?
O51 P4 O45 107.2(2) . . ?
O51 P4 N4 103.7(2) . . ?
O45 P4 N4 101.0(2) . . ?
O51 P4 Pd2 117.61(16) . . ?
O45 P4 Pd2 115.44(15) . . ?
N4 P4 Pd2 109.99(16) . . ?
C45 O45 P4 125.8(3) . . ?
C50 C45 C46 122.3(7) . . ?
C50 C45 O45 119.9(6) . . ?
C46 C45 O45 117.6(7) . . ?
C45 C46 C47 119.6(9) . . ?
C48 C47 C46 118.4(11) . . ?
C47 C48 C49 122.3(11) . . ?
C48 C49 C50 119.3(10) . . ?
C45 C50 C49 118.1(8) . . ?
C51 O51 P4 128.5(3) . . ?
C52 C51 C56 122.4(6) . . ?
C52 C51 O51 116.5(6) . . ?
C56 C51 O51 120.9(5) . . ?
C51 C52 C53 117.9(7) . . ?
C54 C53 C52 120.2(7) . . ?
C53 C54 C55 120.9(7) . . ?
C54 C55 C56 119.6(7) . . ?
C51 C56 C55 119.0(7) . . ?
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 P2 2.1926(15) . ?
Pd1 P1 2.1992(15) . ?
Pd1 Cl1 2.3425(15) . ?
Pd1 Cl2 2.3409(15) . ?
P1 O7 1.579(4) . ?
P1 O1 1.606(4) . ?
P1 N1 1.654(4) . ?
O1 C1 1.420(6) . ?
C1 C6 1.369(7) . ?
C1 C2 1.383(7) . ?
C2 C3 1.392(8) . ?
C3 C4 1.360(8) . ?
C4 C5 1.383(8) . ?
C5 C6 1.373(8) . ?
O7 C7 1.408(6) . ?
C7 C12 1.365(8) . ?
C7 C8 1.368(8) . ?
C8 C9 1.395(8) . ?
C9 C10 1.371(10) . ?
C10 C11 1.354(10) . ?
C11 C12 1.369(8) . ?
N1 N2 1.434(5) . ?
N1 C13 1.472(6) . ?
C13 C14 1.485(8) . ?
N2 C27 1.533(7) . ?
N2 P2 1.684(4) . ?
C27 C28 1.459(7) . ?
P2 O21 1.568(4) . ?
P2 O15 1.582(4) . ?
O15 C15 1.417(6) . ?
C15 C16 1.340(8) . ?
C15 C20 1.355(7) . ?
C16 C17 1.396(8) . ?
C17 C18 1.351(9) . ?
C18 C19 1.348(9) . ?
C19 C20 1.387(8) . ?
O21 C21 1.419(6) . ?
C21 C22 1.347(8) . ?
C21 C26 1.353(8) . ?
C22 C23 1.397(9) . ?
C23 C24 1.322(10) . ?
C24 C25 1.361(10) . ?
C25 C26 1.384(8) . ?
Pd2 P4 2.1943(15) . ?
Pd2 P3 2.2065(15) . ?
Pd2 Cl3 2.3420(15) . ?
Pd2 Cl4 2.3526(14) . ?
P3 O31 1.587(4) . ?
P3 O37 1.593(3) . ?
P3 N3 1.662(4) . ?
O31 C31 1.410(6) . ?
C31 C36 1.345(7) . ?
C31 C32 1.385(7) . ?
C32 C33 1.382(8) . ?
C33 C34 1.346(8) . ?
C34 C35 1.374(8) . ?
C35 C36 1.378(8) . ?
O37 C37 1.407(6) . ?
C37 C42 1.362(7) . ?
C37 C38 1.365(7) . ?
C38 C39 1.390(8) . ?
C39 C40 1.370(9) . ?
C40 C41 1.372(8) . ?
C41 C42 1.378(8) . ?
N3 N4 1.432(5) . ?
N3 C43 1.471(6) . ?
C43 C44 1.507(8) . ?
N4 C57 1.496(6) . ?
N4 P4 1.663(4) . ?
C57 C58 1.503(8) . ?
P4 O51 1.568(4) . ?
P4 O45 1.582(4) . ?
O45 C45 1.409(6) . ?
C45 C50 1.360(8) . ?
C45 C46 1.352(8) . ?
C46 C47 1.374(11) . ?
C47 C48 1.347(13) . ?
C48 C49 1.364(13) . ?
C49 C50 1.377(9) . ?
O51 C51 1.414(6) . ?
C51 C52 1.356(7) . ?
C51 C56 1.348(8) . ?
C52 C53 1.386(9) . ?
C53 C54 1.346(10) . ?
C54 C55 1.358(9) . ?
C55 C56 1.373(8) . ?
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
P2 Pd1 P1 O7 108.79(17) . . . . ?
Cl1 Pd1 P1 O7 139.4(9) . . . . ?
Cl2 Pd1 P1 O7 -68.37(17) . . . . ?
P2 Pd1 P1 O1 -129.81(17) . . . . ?
Cl1 Pd1 P1 O1 -99.2(9) . . . . ?
Cl2 Pd1 P1 O1 53.02(17) . . . . ?
P2 Pd1 P1 N1 -4.17(18) . . . . ?
Cl1 Pd1 P1 N1 26.5(10) . . . . ?
Cl2 Pd1 P1 N1 178.67(18) . . . . ?
O7 P1 O1 C1 -169.5(4) . . . . ?
N1 P1 O1 C1 -64.8(4) . . . . ?
Pd1 P1 O1 C1 59.9(4) . . . . ?
P1 O1 C1 C6 -74.5(6) . . . . ?
P1 O1 C1 C2 103.1(5) . . . . ?
C6 C1 C2 C3 1.4(9) . . . . ?
O1 C1 C2 C3 -176.2(5) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
C2 C1 C6 C5 -1.3(9) . . . . ?
O1 C1 C6 C5 176.2(5) . . . . ?
C4 C5 C6 C1 0.6(9) . . . . ?
O1 P1 O7 C7 -61.9(5) . . . . ?
N1 P1 O7 C7 -174.4(4) . . . . ?
Pd1 P1 O7 C7 68.4(5) . . . . ?
P1 O7 C7 C12 -148.1(4) . . . . ?
P1 O7 C7 C8 35.5(8) . . . . ?
C12 C7 C8 C9 0.1(9) . . . . ?
O7 C7 C8 C9 176.3(5) . . . . ?
C7 C8 C9 C10 -0.7(10) . . . . ?
C8 C9 C10 C11 1.9(12) . . . . ?
C9 C10 C11 C12 -2.5(12) . . . . ?
C8 C7 C12 C11 -0.6(9) . . . . ?
O7 C7 C12 C11 -177.1(5) . . . . ?
C10 C11 C12 C7 1.8(11) . . . . ?
O7 P1 N1 N2 -145.0(4) . . . . ?
O1 P1 N1 N2 110.5(4) . . . . ?
Pd1 P1 N1 N2 -20.1(4) . . . . ?
O7 P1 N1 C13 39.8(5) . . . . ?
O1 P1 N1 C13 -64.7(5) . . . . ?
Pd1 P1 N1 C13 164.8(4) . . . . ?
N2 N1 C13 C14 79.5(6) . . . . ?
P1 N1 C13 C14 -105.2(6) . . . . ?
C13 N1 N2 C27 84.7(6) . . . . ?
P1 N1 N2 C27 -90.9(5) . . . . ?
C13 N1 N2 P2 -146.4(4) . . . . ?
P1 N1 N2 P2 38.1(5) . . . . ?
N1 N2 C27 C28 -153.4(5) . . . . ?
P2 N2 C27 C28 84.3(6) . . . . ?
N1 N2 P2 O21 -165.3(3) . . . . ?
C27 N2 P2 O21 -40.0(4) . . . . ?
N1 N2 P2 O15 83.9(3) . . . . ?
C27 N2 P2 O15 -150.8(4) . . . . ?
N1 N2 P2 Pd1 -38.7(4) . . . . ?
C27 N2 P2 Pd1 86.6(4) . . . . ?
P1 Pd1 P2 O21 140.49(18) . . . . ?
Cl1 Pd1 P2 O21 -37.48(18) . . . . ?
Cl2 Pd1 P2 O21 161.4(4) . . . . ?
P1 Pd1 P2 O15 -91.23(17) . . . . ?
Cl1 Pd1 P2 O15 90.80(17) . . . . ?
Cl2 Pd1 P2 O15 -70.3(5) . . . . ?
P1 Pd1 P2 N2 23.07(19) . . . . ?
Cl1 Pd1 P2 N2 -154.90(19) . . . . ?
Cl2 Pd1 P2 N2 44.0(5) . . . . ?
O21 P2 O15 C15 111.5(4) . . . . ?
N2 P2 O15 C15 -141.5(4) . . . . ?
Pd1 P2 O15 C15 -21.8(5) . . . . ?
P2 O15 C15 C16 107.2(6) . . . . ?
P2 O15 C15 C20 -75.2(6) . . . . ?
C20 C15 C16 C17 -0.6(10) . . . . ?
O15 C15 C16 C17 177.0(5) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C16 C17 C18 C19 0.4(12) . . . . ?
C17 C18 C19 C20 -0.7(12) . . . . ?
C16 C15 C20 C19 0.2(10) . . . . ?
O15 C15 C20 C19 -177.3(5) . . . . ?
C18 C19 C20 C15 0.4(11) . . . . ?
O15 P2 O21 C21 -13.2(5) . . . . ?
N2 P2 O21 C21 -119.5(5) . . . . ?
Pd1 P2 O21 C21 118.7(4) . . . . ?
P2 O21 C21 C22 -108.0(6) . . . . ?
P2 O21 C21 C26 73.7(7) . . . . ?
C26 C21 C22 C23 1.3(10) . . . . ?
O21 C21 C22 C23 -176.9(6) . . . . ?
C21 C22 C23 C24 -0.8(12) . . . . ?
C22 C23 C24 C25 1.1(14) . . . . ?
C23 C24 C25 C26 -1.8(13) . . . . ?
C22 C21 C26 C25 -2.1(10) . . . . ?
O21 C21 C26 C25 176.2(6) . . . . ?
C24 C25 C26 C21 2.2(11) . . . . ?
P4 Pd2 P3 O31 98.88(16) . . . . ?
Cl3 Pd2 P3 O31 103.2(6) . . . . ?
Cl4 Pd2 P3 O31 -78.96(16) . . . . ?
P4 Pd2 P3 O37 -141.46(18) . . . . ?
Cl3 Pd2 P3 O37 -137.1(6) . . . . ?
Cl4 Pd2 P3 O37 40.69(18) . . . . ?
P4 Pd2 P3 N3 -15.18(17) . . . . ?
Cl3 Pd2 P3 N3 -10.9(7) . . . . ?
Cl4 Pd2 P3 N3 166.98(17) . . . . ?
O37 P3 O31 C31 -64.3(4) . . . . ?
N3 P3 O31 C31 -174.3(4) . . . . ?
Pd2 P3 O31 C31 68.3(4) . . . . ?
P3 O31 C31 C36 -134.6(5) . . . . ?
P3 O31 C31 C32 48.7(7) . . . . ?
C36 C31 C32 C33 -1.2(9) . . . . ?
O31 C31 C32 C33 175.4(5) . . . . ?
C31 C32 C33 C34 0.3(9) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C36 0.4(10) . . . . ?
C32 C31 C36 C35 1.7(9) . . . . ?
O31 C31 C36 C35 -175.0(5) . . . . ?
C34 C35 C36 C31 -1.4(10) . . . . ?
O31 P3 O37 C37 -169.8(4) . . . . ?
N3 P3 O37 C37 -63.6(4) . . . . ?
Pd2 P3 O37 C37 63.1(4) . . . . ?
P3 O37 C37 C42 -86.3(6) . . . . ?
P3 O37 C37 C38 98.7(5) . . . . ?
C42 C37 C38 C39 0.5(9) . . . . ?
O37 C37 C38 C39 175.3(5) . . . . ?
C37 C38 C39 C40 -1.0(10) . . . . ?
C38 C39 C40 C41 1.5(11) . . . . ?
C39 C40 C41 C42 -1.5(11) . . . . ?
C38 C37 C42 C41 -0.5(9) . . . . ?
O37 C37 C42 C41 -175.2(5) . . . . ?
C40 C41 C42 C37 1.0(9) . . . . ?
O31 P3 N3 N4 -124.7(4) . . . . ?
O37 P3 N3 N4 132.1(4) . . . . ?
Pd2 P3 N3 N4 -2.8(4) . . . . ?
O31 P3 N3 C43 39.1(5) . . . . ?
O37 P3 N3 C43 -64.0(5) . . . . ?
Pd2 P3 N3 C43 161.0(4) . . . . ?
N4 N3 C43 C44 63.1(6) . . . . ?
P3 N3 C43 C44 -101.3(5) . . . . ?
C43 N3 N4 C57 82.2(6) . . . . ?
P3 N3 N4 C57 -112.6(4) . . . . ?
C43 N3 N4 P4 -139.3(4) . . . . ?
P3 N3 N4 P4 25.9(5) . . . . ?
N3 N4 C57 C58 73.7(6) . . . . ?
P4 N4 C57 C58 -59.3(6) . . . . ?
N3 N4 P4 O51 -164.0(3) . . . . ?
C57 N4 P4 O51 -29.1(5) . . . . ?
N3 N4 P4 O45 85.1(3) . . . . ?
C57 N4 P4 O45 -140.1(4) . . . . ?
N3 N4 P4 Pd2 -37.4(4) . . . . ?
C57 N4 P4 Pd2 97.5(4) . . . . ?
P3 Pd2 P4 O51 146.95(18) . . . . ?
Cl3 Pd2 P4 O51 -32.62(18) . . . . ?
Cl4 Pd2 P4 O51 163.9(4) . . . . ?
P3 Pd2 P4 O45 -84.83(16) . . . . ?
Cl3 Pd2 P4 O45 95.59(16) . . . . ?
Cl4 Pd2 P4 O45 -67.8(5) . . . . ?
P3 Pd2 P4 N4 28.64(18) . . . . ?
Cl3 Pd2 P4 N4 -150.94(18) . . . . ?
Cl4 Pd2 P4 N4 45.6(5) . . . . ?
O51 P4 O45 C45 99.8(5) . . . . ?
N4 P4 O45 C45 -151.9(4) . . . . ?
Pd2 P4 O45 C45 -33.4(5) . . . . ?
P4 O45 C45 C50 -61.8(7) . . . . ?
P4 O45 C45 C46 123.3(5) . . . . ?
C50 C45 C46 C47 2.8(11) . . . . ?
O45 C45 C46 C47 177.5(6) . . . . ?
C45 C46 C47 C48 -2.5(14) . . . . ?
C46 C47 C48 C49 1.5(17) . . . . ?
C47 C48 C49 C50 -0.6(16) . . . . ?
C46 C45 C50 C49 -1.8(10) . . . . ?
O45 C45 C50 C49 -176.5(6) . . . . ?
C48 C49 C50 C45 0.7(12) . . . . ?
O45 P4 O51 C51 10.3(5) . . . . ?
N4 P4 O51 C51 -96.0(5) . . . . ?
Pd2 P4 O51 C51 142.3(4) . . . . ?
P4 O51 C51 C52 -132.2(5) . . . . ?
P4 O51 C51 C56 51.5(7) . . . . ?
C56 C51 C52 C53 -0.8(10) . . . . ?
O51 C51 C52 C53 -177.1(5) . . . . ?
C51 C52 C53 C54 -0.9(11) . . . . ?
C52 C53 C54 C55 1.9(12) . . . . ?
C53 C54 C55 C56 -1.3(12) . . . . ?
C52 C51 C56 C55 1.4(10) . . . . ?
O51 C51 C56 C55 177.5(5) . . . . ?
C54 C55 C56 C51 -0.4(11) . . . . ?
