#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101764.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_4101764
loop_
_publ_author_name
'Dobbs, Kerwin D'
'Marshall, William J'
'Grushin, Vladimir V'
_publ_section_title
;
 Why excess cyanide can be detrimental to Pd-catalyzed cyanation of
 haloarenes. Facile formation and characterization of [Pd(CN)(3)(H)](2-)
 and [Pd(CN)(3)(Ph)](2-).
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              30
_journal_page_last               31
_journal_paper_doi               10.1021/ja066931d
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C123.5 H100.5 N8.5 P6 Pd1.5'
_chemical_formula_weight         2049.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.699(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   63.105(9)
_cell_length_b                   15.236(3)
_cell_length_c                   21.642(3)
_cell_measurement_temperature    293(2)
_cell_volume                     20799(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Bruker 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1559
_diffrn_reflns_limit_h_max       74
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30987
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             8480
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         31015
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.1843
_refine_ls_R_factor_gt           0.1043
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2563
_refine_ls_wR_factor_ref         0.3089
_reflns_number_gt                15483
_reflns_number_total             31015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066931dsi20060926_050342.cif
_cod_data_source_block           05187
_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.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C123.50 H100.50 N8.50 P6 Pd1.50'
_cod_database_code               4101764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
P1 P 0.24330(4) 0.11710(13) 0.34693(10) 0.0283(6) Uani 1 1 d . . .
Pd1 Pd 0.175289(12) 0.64075(5) 0.42854(3) 0.0389(2) Uani 1 1 d . . .
N1 N 0.20118(13) 0.7400(5) 0.5318(3) 0.045(2) Uani 1 1 d . . .
C1 C 0.19260(15) 0.7011(6) 0.4944(4) 0.037(2) Uani 1 1 d . . .
P2 P 0.21557(4) 0.14052(14) 0.23608(10) 0.0283(6) Uani 1 1 d . . .
N2 N 0.16484(17) 0.8271(6) 0.3704(4) 0.074(3) Uani 1 1 d . . .
C2 C 0.16715(15) 0.7590(7) 0.3899(4) 0.045(3) Uani 1 1 d . . .
Pd2 Pd 0.0000 0.76559(8) 0.2500 0.0553(4) Uani 1 2 d S . .
P3 P 0.11013(4) 0.09290(15) 0.58853(11) 0.0357(6) Uani 1 1 d . . .
N3 N 0.14565(13) 0.5483(5) 0.3273(4) 0.050(2) Uani 1 1 d . . .
C3 C 0.15609(16) 0.5813(6) 0.3648(5) 0.044(3) Uani 1 1 d . . .
P4 P 0.08517(4) 0.17521(15) 0.48877(11) 0.0336(6) Uani 1 1 d . . .
C4 C 0.18238(15) 0.5229(6) 0.4691(4) 0.043(3) Uani 1 1 d . . .
N4 N 0.03689(17) 0.7616(6) 0.3498(5) 0.086(4) Uani 1 1 d . . .
P5 P 0.08202(4) 0.38620(15) 0.15867(13) 0.0447(7) Uani 1 1 d . . .
C5 C 0.18132(16) 0.4432(6) 0.4350(5) 0.059(3) Uani 1 1 d . . .
H5A H 0.1801 0.4458 0.3921 0.071 Uiso 1 1 calc R . .
N5 N 0.0000 0.9823(11) 0.2500 0.092(5) Uani 1 2 d S . .
P6 P 0.05432(4) 0.34492(17) 0.05200(14) 0.0493(8) Uani 1 1 d . . .
C6 C 0.18202(17) 0.3605(6) 0.4639(5) 0.066(3) Uani 1 1 d . . .
H6A H 0.1812 0.3099 0.4400 0.079 Uiso 1 1 calc R . .
N131 N 0.1606(3) 0.1226(11) 0.4066(10) 0.165(9) Uani 1 1 d . . .
N7 N 0.22192(11) 0.1232(4) 0.3055(3) 0.0297(18) Uani 1 1 d . . .
C7 C 0.18389(16) 0.3537(8) 0.5277(5) 0.062(3) Uani 1 1 d . . .
H7B H 0.1839 0.2989 0.5468 0.074 Uiso 1 1 calc R . .
N8 N 0.10513(12) 0.1291(4) 0.5218(3) 0.039(2) Uani 1 1 d . . .
C8 C 0.18573(16) 0.4307(7) 0.5633(5) 0.056(3) Uani 1 1 d . . .
H8B H 0.1875 0.4281 0.6061 0.067 Uiso 1 1 calc R . .
N9 N 0.06022(12) 0.3680(5) 0.1212(4) 0.049(2) Uani 1 1 d . . .
C9 C 0.18487(14) 0.5090(7) 0.5334(4) 0.047(3) Uani 1 1 d . . .
H9B H 0.1861 0.5589 0.5579 0.056 Uiso 1 1 calc R . .
C132 C 0.1514(5) 0.0152(14) 0.3141(11) 0.222(15) Uani 1 1 d . . .
C11 C 0.02375(19) 0.7629(8) 0.3132(5) 0.066(3) Uani 1 1 d . . .
C12 C 0.0000 0.9025(13) 0.2500 0.091(7) Uani 1 2 d S . .
C13 C 0.0000 0.6312(9) 0.2500 0.055(4) Uiso 1 2 d SD . .
C14 C 0.0037(2) 0.5685(9) 0.2049(6) 0.132(6) Uiso 1 1 d D . .
H14A H 0.0066 0.5935 0.1669 0.158 Uiso 1 1 calc R . .
C15 C 0.0041(2) 0.4721(11) 0.2030(7) 0.165(7) Uiso 1 1 d D . .
H15A H 0.0077 0.4497 0.1647 0.198 Uiso 1 1 calc R . .
C16 C 0.0000 0.403(2) 0.2500 0.40(3) Uiso 1 2 d SD . .
H16A H 0.0000 0.3416 0.2500 0.476 Uiso 1 2 calc SR . .
C131 C 0.1564(4) 0.0661(16) 0.3588(13) 0.169(12) Uani 1 1 d . . .
C18 C 0.03716(19) 0.4322(9) -0.0478(6) 0.089(4) Uani 1 1 d . . .
H18A H 0.0405 0.3819 -0.0699 0.107 Uiso 1 1 calc R . .
C19 C 0.0272(2) 0.5007(10) -0.0780(6) 0.117(6) Uani 1 1 d . . .
H19A H 0.0241 0.4990 -0.1202 0.140 Uiso 1 1 calc R . .
C20 C 0.0219(2) 0.5747(8) -0.0408(8) 0.095(5) Uani 1 1 d . . .
H20A H 0.0148 0.6218 -0.0593 0.113 Uiso 1 1 calc R . .
C21 C 0.02680(19) 0.5785(8) 0.0190(7) 0.075(4) Uani 1 1 d . . .
H21A H 0.0231 0.6269 0.0425 0.090 Uiso 1 1 calc R . .
C22 C 0.23999(15) 0.0310(5) 0.4018(4) 0.027(2) Uani 1 1 d . . .
C23 C 0.21990(15) 0.0040(5) 0.4178(4) 0.031(2) Uani 1 1 d . . .
H23A H 0.2081 0.0328 0.4007 0.037 Uiso 1 1 calc R . .
C24 C 0.21690(16) -0.0652(5) 0.4588(4) 0.037(2) Uani 1 1 d . . .
H24A H 0.2033 -0.0833 0.4685 0.044 Uiso 1 1 calc R . .
C25 C 0.23476(16) -0.1069(5) 0.4851(4) 0.036(2) Uani 1 1 d . . .
H25A H 0.2331 -0.1533 0.5125 0.043 Uiso 1 1 calc R . .
C26 C 0.25501(16) -0.0788(5) 0.4700(4) 0.037(2) Uani 1 1 d . . .
H26A H 0.2668 -0.1062 0.4881 0.044 Uiso 1 1 calc R . .
C27 C 0.25778(15) -0.0119(5) 0.4292(4) 0.034(2) Uani 1 1 d . . .
H27A H 0.2714 0.0056 0.4194 0.041 Uiso 1 1 calc R . .
C28 C 0.24895(13) 0.2174(5) 0.3857(4) 0.026(2) Uani 1 1 d . . .
C29 C 0.23604(15) 0.2932(5) 0.3743(4) 0.041(3) Uani 1 1 d . . .
H29A H 0.2243 0.2897 0.3475 0.050 Uiso 1 1 calc R . .
C30 C 0.24107(17) 0.3719(6) 0.4031(4) 0.047(3) Uani 1 1 d . . .
H30A H 0.2326 0.4210 0.3953 0.056 Uiso 1 1 calc R . .
C31 C 0.25820(16) 0.3787(6) 0.4428(4) 0.041(3) Uani 1 1 d . . .
H31A H 0.2614 0.4324 0.4614 0.050 Uiso 1 1 calc R . .
C32 C 0.27070(15) 0.3070(6) 0.4555(4) 0.043(3) Uani 1 1 d . . .
H32A H 0.2824 0.3119 0.4824 0.052 Uiso 1 1 calc R . .
C33 C 0.26572(14) 0.2257(5) 0.4275(4) 0.036(2) Uani 1 1 d . . .
H33A H 0.2739 0.1767 0.4375 0.043 Uiso 1 1 calc R . .
C34 C 0.26683(13) 0.0910(5) 0.3066(4) 0.029(2) Uani 1 1 d . . .
C35 C 0.28148(15) 0.1540(6) 0.2908(4) 0.037(2) Uani 1 1 d . . .
H35A H 0.2797 0.2117 0.3036 0.044 Uiso 1 1 calc R . .
C36 C 0.29902(16) 0.1320(6) 0.2560(4) 0.042(3) Uani 1 1 d . . .
H36A H 0.3090 0.1744 0.2463 0.051 Uiso 1 1 calc R . .
C37 C 0.30137(16) 0.0459(6) 0.2359(4) 0.044(3) Uani 1 1 d . . .
H37A H 0.3130 0.0305 0.2127 0.053 Uiso 1 1 calc R . .
C38 C 0.28643(15) -0.0170(6) 0.2502(4) 0.041(2) Uani 1 1 d . . .
H38A H 0.2881 -0.0746 0.2369 0.049 Uiso 1 1 calc R . .
C39 C 0.26917(14) 0.0054(5) 0.2841(4) 0.033(2) Uani 1 1 d . . .
H39A H 0.2589 -0.0367 0.2921 0.040 Uiso 1 1 calc R . .
C40 C 0.19524(13) 0.2244(5) 0.2326(4) 0.029(2) Uani 1 1 d . . .
C41 C 0.18480(14) 0.2469(5) 0.2872(4) 0.035(2) Uani 1 1 d . . .
H41A H 0.1883 0.2181 0.3240 0.042 Uiso 1 1 calc R . .
C42 C 0.16968(15) 0.3108(6) 0.2861(5) 0.047(3) Uani 1 1 d . . .
H42A H 0.1622 0.3234 0.3214 0.057 Uiso 1 1 calc R . .
C43 C 0.16562(15) 0.3564(6) 0.2322(5) 0.055(3) Uani 1 1 d . . .
H43A H 0.1561 0.4029 0.2321 0.066 Uiso 1 1 calc R . .
C44 C 0.17550(14) 0.3340(5) 0.1781(4) 0.039(2) Uani 1 1 d . . .
H44A H 0.1719 0.3633 0.1416 0.047 Uiso 1 1 calc R . .
C45 C 0.19059(14) 0.2687(5) 0.1778(4) 0.035(2) Uani 1 1 d . . .
H45A H 0.1975 0.2546 0.1418 0.042 Uiso 1 1 calc R . .
C46 C 0.20417(14) 0.0420(5) 0.2041(4) 0.032(2) Uani 1 1 d . . .
C47 C 0.20138(16) -0.0301(6) 0.2405(4) 0.050(3) Uani 1 1 d . . .
H47A H 0.2058 -0.0286 0.2818 0.060 Uiso 1 1 calc R . .
C48 C 0.19206(18) -0.1054(6) 0.2165(5) 0.061(3) Uani 1 1 d . . .
H48A H 0.1897 -0.1532 0.2421 0.074 Uiso 1 1 calc R . .
C49 C 0.18634(16) -0.1094(7) 0.1557(6) 0.053(3) Uani 1 1 d . . .
H49A H 0.1801 -0.1601 0.1395 0.064 Uiso 1 1 calc R . .
C50 C 0.18974(16) -0.0388(6) 0.1179(5) 0.051(3) Uani 1 1 d . . .
H50A H 0.1860 -0.0420 0.0761 0.061 Uiso 1 1 calc R . .
C51 C 0.19858(14) 0.0362(6) 0.1416(4) 0.037(2) Uani 1 1 d . . .
H51A H 0.2009 0.0837 0.1157 0.045 Uiso 1 1 calc R . .
C52 C 0.23645(14) 0.1756(5) 0.1896(4) 0.030(2) Uani 1 1 d . . .
C53 C 0.24867(14) 0.1174(5) 0.1558(4) 0.033(2) Uani 1 1 d . . .
H53A H 0.2446 0.0588 0.1537 0.040 Uiso 1 1 calc R . .
C54 C 0.26661(14) 0.1432(6) 0.1254(4) 0.032(2) Uani 1 1 d . . .
H54A H 0.2745 0.1033 0.1030 0.038 Uiso 1 1 calc R . .
C55 C 0.27251(15) 0.2324(6) 0.1296(4) 0.041(2) Uani 1 1 d . . .
H55A H 0.2845 0.2518 0.1096 0.049 Uiso 1 1 calc R . .
C56 C 0.26066(15) 0.2919(6) 0.1631(4) 0.039(2) Uani 1 1 d . . .
H56A H 0.2647 0.3506 0.1647 0.047 Uiso 1 1 calc R . .
C57 C 0.24328(14) 0.2648(5) 0.1934(4) 0.034(2) Uani 1 1 d . . .
H57A H 0.2358 0.3046 0.2168 0.041 Uiso 1 1 calc R . .
C58 C 0.08748(14) 0.0591(6) 0.6274(4) 0.035(2) Uani 1 1 d . . .
C59 C 0.07581(17) -0.0115(6) 0.6004(4) 0.048(3) Uani 1 1 d . . .
H59A H 0.0813 -0.0424 0.5674 0.058 Uiso 1 1 calc R . .
C60 C 0.05639(19) -0.0342(7) 0.6228(6) 0.062(3) Uani 1 1 d . . .
H60A H 0.0487 -0.0800 0.6047 0.074 Uiso 1 1 calc R . .
C61 C 0.04816(19) 0.0113(8) 0.6729(6) 0.073(4) Uani 1 1 d . . .
H61A H 0.0351 -0.0049 0.6880 0.088 Uiso 1 1 calc R . .
C62 C 0.0590(2) 0.0788(7) 0.6997(5) 0.063(3) Uani 1 1 d . . .
H62A H 0.0532 0.1085 0.7328 0.075 Uiso 1 1 calc R . .
C63 C 0.07870(18) 0.1042(6) 0.6782(4) 0.047(3) Uani 1 1 d . . .
H63A H 0.0861 0.1504 0.6970 0.056 Uiso 1 1 calc R . .
C64 C 0.12360(14) 0.1712(6) 0.6363(4) 0.035(2) Uani 1 1 d . . .
C65 C 0.12849(18) 0.1573(7) 0.6988(4) 0.063(3) Uani 1 1 d . . .
H65A H 0.1248 0.1041 0.7166 0.076 Uiso 1 1 calc R . .
C66 C 0.13851(17) 0.2194(9) 0.7349(5) 0.070(4) Uani 1 1 d . . .
H66A H 0.1415 0.2089 0.7766 0.083 Uiso 1 1 calc R . .
C67 C 0.14399(18) 0.2963(9) 0.7084(7) 0.078(4) Uani 1 1 d . . .
H67A H 0.1505 0.3392 0.7329 0.093 Uiso 1 1 calc R . .
C68 C 0.14031(18) 0.3135(8) 0.6465(6) 0.073(4) Uani 1 1 d . . .
H68A H 0.1447 0.3662 0.6293 0.088 Uiso 1 1 calc R . .
C69 C 0.13009(16) 0.2512(6) 0.6106(5) 0.052(3) Uani 1 1 d . . .
H69A H 0.1274 0.2621 0.5688 0.062 Uiso 1 1 calc R . .
C70 C 0.12669(14) -0.0015(5) 0.5804(4) 0.032(2) Uani 1 1 d . . .
C71 C 0.12924(15) -0.0630(6) 0.6278(4) 0.045(3) Uani 1 1 d . . .
H71A H 0.1218 -0.0561 0.6639 0.053 Uiso 1 1 calc R . .
C72 C 0.14259(16) -0.1334(6) 0.6221(5) 0.049(3) Uani 1 1 d . . .
H72A H 0.1440 -0.1735 0.6544 0.059 Uiso 1 1 calc R . .
C73 C 0.15377(16) -0.1456(6) 0.5699(5) 0.049(3) Uani 1 1 d . . .
H73A H 0.1626 -0.1940 0.5663 0.059 Uiso 1 1 calc R . .
C74 C 0.15179(16) -0.0842(7) 0.5216(5) 0.056(3) Uani 1 1 d . . .
H74A H 0.1593 -0.0922 0.4856 0.068 Uiso 1 1 calc R . .
C75 C 0.13854(15) -0.0111(6) 0.5274(4) 0.046(3) Uani 1 1 d . . .
H75A H 0.1376 0.0307 0.4961 0.055 Uiso 1 1 calc R . .
C76 C 0.06609(15) 0.2149(5) 0.5410(4) 0.034(2) Uani 1 1 d . . .
C77 C 0.04659(16) 0.1774(6) 0.5513(5) 0.047(3) Uani 1 1 d . . .
H77A H 0.0419 0.1313 0.5263 0.056 Uiso 1 1 calc R . .
C78 C 0.03393(18) 0.2070(6) 0.5978(5) 0.059(3) Uani 1 1 d . . .
H78A H 0.0203 0.1850 0.6019 0.071 Uiso 1 1 calc R . .
C79 C 0.04210(19) 0.2721(7) 0.6396(5) 0.069(3) Uani 1 1 d . . .
H79A H 0.0345 0.2885 0.6739 0.083 Uiso 1 1 calc R . .
C80 C 0.06133(17) 0.3102(6) 0.6286(5) 0.053(3) Uani 1 1 d . . .
H80A H 0.0660 0.3563 0.6538 0.064 Uiso 1 1 calc R . .
C81 C 0.07380(15) 0.2831(5) 0.5823(4) 0.039(2) Uani 1 1 d . . .
H81A H 0.0871 0.3079 0.5772 0.047 Uiso 1 1 calc R . .
C82 C 0.07169(16) 0.1019(6) 0.4361(4) 0.042(3) Uani 1 1 d . . .
C83 C 0.0787(2) 0.0162(7) 0.4334(5) 0.089(5) Uani 1 1 d . . .
H83A H 0.0906 -0.0011 0.4566 0.106 Uiso 1 1 calc R . .
C84 C 0.0680(3) -0.0439(8) 0.3959(5) 0.101(5) Uani 1 1 d . . .
H84A H 0.0726 -0.1017 0.3933 0.121 Uiso 1 1 calc R . .
C85 C 0.0501(2) -0.0158(10) 0.3623(5) 0.086(4) Uani 1 1 d . . .
H85A H 0.0422 -0.0562 0.3391 0.103 Uiso 1 1 calc R . .
C86 C 0.04411(19) 0.0672(9) 0.3628(6) 0.078(4) Uani 1 1 d . . .
H86A H 0.0324 0.0853 0.3387 0.094 Uiso 1 1 calc R . .
C87 C 0.05507(18) 0.1267(7) 0.3986(5) 0.065(3) Uani 1 1 d . . .
H87A H 0.0511 0.1855 0.3974 0.078 Uiso 1 1 calc R . .
C88 C 0.09424(15) 0.2681(6) 0.4460(4) 0.031(2) Uani 1 1 d . . .
C89 C 0.07972(16) 0.3312(6) 0.4232(4) 0.043(3) Uani 1 1 d . . .
H89A H 0.0654 0.3247 0.4304 0.052 Uiso 1 1 calc R . .
C90 C 0.0866(2) 0.4028(7) 0.3903(5) 0.057(3) Uani 1 1 d . . .
H90A H 0.0770 0.4435 0.3739 0.069 Uiso 1 1 calc R . .
C91 C 0.1081(2) 0.4124(6) 0.3823(4) 0.063(3) Uani 1 1 d . . .
H91A H 0.1129 0.4613 0.3613 0.075 Uiso 1 1 calc R . .
C92 C 0.12291(17) 0.3501(7) 0.4050(4) 0.052(3) Uani 1 1 d . . .
H92A H 0.1373 0.3576 0.3988 0.062 Uiso 1 1 calc R . .
C93 C 0.11577(17) 0.2783(6) 0.4366(4) 0.044(3) Uani 1 1 d . . .
H93A H 0.1253 0.2365 0.4516 0.053 Uiso 1 1 calc R . .
C94 C 0.07841(17) 0.4753(6) 0.2138(4) 0.042(3) Uani 1 1 d . . .
C95 C 0.05861(16) 0.4957(6) 0.2320(4) 0.040(3) Uani 1 1 d . . .
H95A H 0.0471 0.4627 0.2172 0.048 Uiso 1 1 calc R . .
C96 C 0.05520(18) 0.5639(7) 0.2719(5) 0.054(3) Uani 1 1 d . . .
H96A H 0.0416 0.5769 0.2846 0.065 Uiso 1 1 calc R . .
C97 C 0.07203(18) 0.6117(7) 0.2921(5) 0.053(3) Uani 1 1 d . . .
H97A H 0.0698 0.6589 0.3185 0.064 Uiso 1 1 calc R . .
C98 C 0.09260(16) 0.5925(6) 0.2748(5) 0.049(3) Uani 1 1 d . . .
H98A H 0.1041 0.6254 0.2894 0.059 Uiso 1 1 calc R . .
C99 C 0.09527(18) 0.5236(6) 0.2355(5) 0.053(3) Uani 1 1 d . . .
H99A H 0.1088 0.5093 0.2233 0.063 Uiso 1 1 calc R . .
C100 C 0.09069(16) 0.2918(6) 0.2040(4) 0.041(2) Uani 1 1 d . . .
C101 C 0.07747(16) 0.2185(6) 0.2053(5) 0.050(3) Uani 1 1 d . . .
H10A H 0.0650 0.2162 0.1815 0.060 Uiso 1 1 calc R . .
C102 C 0.0835(2) 0.1499(6) 0.2430(5) 0.064(3) Uani 1 1 d . . .
H10B H 0.0747 0.1011 0.2452 0.077 Uiso 1 1 calc R . .
C103 C 0.10205(19) 0.1508(7) 0.2774(5) 0.059(3) Uani 1 1 d . . .
H10C H 0.1058 0.1026 0.3018 0.071 Uiso 1 1 calc R . .
C104 C 0.11517(18) 0.2236(6) 0.2759(5) 0.056(3) Uani 1 1 d . . .
H10D H 0.1278 0.2251 0.2990 0.067 Uiso 1 1 calc R . .
C105 C 0.10909(18) 0.2930(7) 0.2396(5) 0.057(3) Uani 1 1 d . . .
H10E H 0.1177 0.3426 0.2389 0.068 Uiso 1 1 calc R . .
C106 C 0.10310(14) 0.4214(5) 0.1103(4) 0.036(2) Uani 1 1 d . . .
C107 C 0.12020(16) 0.3695(6) 0.0951(4) 0.046(3) Uani 1 1 d . . .
H10F H 0.1220 0.3141 0.1125 0.056 Uiso 1 1 calc R . .
C108 C 0.13465(15) 0.4013(6) 0.0536(4) 0.045(3) Uani 1 1 d . . .
H10G H 0.1465 0.3678 0.0445 0.054 Uiso 1 1 calc R . .
C109 C 0.13165(15) 0.4830(6) 0.0251(4) 0.047(3) Uani 1 1 d . . .
H10H H 0.1411 0.5035 -0.0037 0.057 Uiso 1 1 calc R . .
C110 C 0.11430(16) 0.5326(6) 0.0411(4) 0.048(3) Uani 1 1 d . . .
H11A H 0.1124 0.5879 0.0236 0.058 Uiso 1 1 calc R . .
C111 C 0.09992(16) 0.5023(6) 0.0817(5) 0.051(3) Uani 1 1 d . . .
H11B H 0.0880 0.5357 0.0903 0.061 Uiso 1 1 calc R . .
C112 C 0.03467(16) 0.2556(7) 0.0504(6) 0.056(3) Uani 1 1 d . . .
C113 C 0.02302(16) 0.2403(7) 0.1043(6) 0.071(4) Uani 1 1 d . . .
H11C H 0.0258 0.2733 0.1398 0.085 Uiso 1 1 calc R . .
C114 C 0.0078(2) 0.1767(9) 0.1038(8) 0.102(5) Uani 1 1 d . . .
H11D H -0.0005 0.1666 0.1380 0.122 Uiso 1 1 calc R . .
C115 C 0.0050(2) 0.1271(10) 0.0491(10) 0.118(7) Uani 1 1 d . . .
H11E H -0.0049 0.0821 0.0482 0.142 Uiso 1 1 calc R . .
C116 C 0.0161(2) 0.1422(10) -0.0016(8) 0.102(5) Uani 1 1 d . . .
H11F H 0.0135 0.1082 -0.0367 0.122 Uiso 1 1 calc R . .
C117 C 0.0313(2) 0.2072(9) -0.0027(7) 0.087(4) Uani 1 1 d . . .
H11G H 0.0390 0.2179 -0.0379 0.104 Uiso 1 1 calc R . .
C118 C 0.07603(13) 0.3084(6) 0.0076(4) 0.034(2) Uani 1 1 d . . .
C119 C 0.08472(15) 0.2252(6) 0.0216(5) 0.044(3) Uani 1 1 d . . .
H11H H 0.0783 0.1892 0.0502 0.053 Uiso 1 1 calc R . .
C120 C 0.10231(16) 0.1977(7) -0.0062(5) 0.052(3) Uani 1 1 d . . .
H12A H 0.1078 0.1427 0.0039 0.062 Uiso 1 1 calc R . .
C121 C 0.11257(17) 0.2482(7) -0.0492(5) 0.054(3) Uani 1 1 d . . .
H12B H 0.1249 0.2281 -0.0671 0.064 Uiso 1 1 calc R . .
C122 C 0.10407(17) 0.3300(7) -0.0650(5) 0.057(3) Uani 1 1 d . . .
H12C H 0.1103 0.3641 -0.0951 0.069 Uiso 1 1 calc R . .
C123 C 0.08625(16) 0.3599(6) -0.0355(4) 0.048(3) Uani 1 1 d . . .
H12D H 0.0810 0.4157 -0.0446 0.057 Uiso 1 1 calc R . .
C124 C 0.04222(17) 0.4364(7) 0.0129(5) 0.054(3) Uani 1 1 d . . .
C125 C 0.03733(17) 0.5105(7) 0.0449(6) 0.062(3) Uani 1 1 d . . .
H12E H 0.0415 0.5141 0.0864 0.075 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'
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
N7 P1 C28 111.7(4) . . ?
N7 P1 C22 107.6(4) . . ?
C28 P1 C22 110.1(4) . . ?
N7 P1 C34 115.9(4) . . ?
C28 P1 C34 105.3(4) . . ?
C22 P1 C34 106.0(4) . . ?
C1 Pd1 C3 176.4(4) . . ?
C1 Pd1 C4 89.4(4) . . ?
C3 Pd1 C4 91.1(4) . . ?
C1 Pd1 C2 90.7(4) . . ?
C3 Pd1 C2 88.7(4) . . ?
C4 Pd1 C2 177.8(4) . . ?
N1 C1 Pd1 174.6(9) . . ?
N7 P2 C52 115.1(4) . . ?
N7 P2 C46 108.5(4) . . ?
C52 P2 C46 109.4(4) . . ?
N7 P2 C40 108.6(4) . . ?
C52 P2 C40 107.6(4) . . ?
C46 P2 C40 107.4(4) . . ?
N2 C2 Pd1 172.4(10) . . ?
C11 Pd2 C11 177.6(7) . 2 ?
C11 Pd2 C13 88.8(3) . . ?
C11 Pd2 C13 88.8(3) 2 . ?
C11 Pd2 C12 91.2(3) . . ?
C11 Pd2 C12 91.2(3) 2 . ?
C13 Pd2 C12 180.000(4) . . ?
N8 P3 C58 113.6(4) . . ?
N8 P3 C64 112.2(4) . . ?
C58 P3 C64 107.4(4) . . ?
N8 P3 C70 107.1(4) . . ?
C58 P3 C70 107.3(4) . . ?
C64 P3 C70 109.0(4) . . ?
N3 C3 Pd1 177.9(9) . . ?
N8 P4 C76 113.9(4) . . ?
N8 P4 C82 111.4(4) . . ?
C76 P4 C82 107.4(4) . . ?
N8 P4 C88 108.6(4) . . ?
C76 P4 C88 107.0(4) . . ?
C82 P4 C88 108.4(4) . . ?
C9 C4 C5 112.6(9) . . ?
C9 C4 Pd1 124.9(7) . . ?
C5 C4 Pd1 121.4(7) . . ?
N9 P5 C106 113.3(4) . . ?
N9 P5 C100 112.2(4) . . ?
C106 P5 C100 109.5(4) . . ?
N9 P5 C94 109.8(5) . . ?
C106 P5 C94 105.5(4) . . ?
C100 P5 C94 106.1(4) . . ?
C6 C5 C4 122.3(10) . . ?
N9 P6 C118 114.8(4) . . ?
N9 P6 C124 111.2(5) . . ?
C118 P6 C124 108.1(5) . . ?
N9 P6 C112 108.9(5) . . ?
C118 P6 C112 106.7(5) . . ?
C124 P6 C112 106.8(5) . . ?
C5 C6 C7 120.7(10) . . ?
P2 N7 P1 137.3(5) . . ?
C6 C7 C8 119.0(10) . . ?
P3 N8 P4 134.7(5) . . ?
C9 C8 C7 118.1(10) . . ?
P6 N9 P5 134.2(5) . . ?
C8 C9 C4 127.2(10) . . ?
N4 C11 Pd2 178.6(11) . . ?
N5 C12 Pd2 180.000(4) . . ?
C14 C13 C14 93.2(14) 2 . ?
C14 C13 Pd2 133.4(7) 2 . ?
C14 C13 Pd2 133.4(7) . . ?
C13 C14 C15 135.2(12) . . ?
C13 C14 C14 43.4(7) . 2 ?
C15 C14 C14 91.8(7) . 2 ?
C14 C15 C16 133.2(13) . . ?
C15 C16 C15 89.9(16) . 2 ?
C132 C131 N131 177(3) . . ?
C124 C18 C19 121.4(13) . . ?
C18 C19 C20 116.4(13) . . ?
C21 C20 C19 122.1(13) . . ?
C20 C21 C125 118.3(13) . . ?
C23 C22 C27 118.7(7) . . ?
C23 C22 P1 120.6(7) . . ?
C27 C22 P1 120.7(7) . . ?
C22 C23 C24 121.7(8) . . ?
C25 C24 C23 118.6(9) . . ?
C26 C25 C24 119.9(8) . . ?
C27 C26 C25 121.1(9) . . ?
C26 C27 C22 120.1(9) . . ?
C33 C28 C29 117.5(7) . . ?
C33 C28 P1 121.9(6) . . ?
C29 C28 P1 120.5(6) . . ?
C30 C29 C28 120.0(8) . . ?
C31 C30 C29 121.1(9) . . ?
C30 C31 C32 120.3(9) . . ?
C31 C32 C33 119.7(9) . . ?
C28 C33 C32 121.3(8) . . ?
C35 C34 C39 118.9(8) . . ?
C35 C34 P1 122.4(7) . . ?
C39 C34 P1 118.3(6) . . ?
C34 C35 C36 120.8(8) . . ?
C37 C36 C35 119.2(9) . . ?
C38 C37 C36 120.2(9) . . ?
C39 C38 C37 120.2(9) . . ?
C38 C39 C34 120.6(8) . . ?
C45 C40 C41 120.3(8) . . ?
C45 C40 P2 120.7(7) . . ?
C41 C40 P2 119.0(7) . . ?
C42 C41 C40 120.2(8) . . ?
C41 C42 C43 119.3(9) . . ?
C42 C43 C44 121.0(9) . . ?
C45 C44 C43 120.6(9) . . ?
C44 C45 C40 118.5(8) . . ?
C47 C46 C51 118.4(8) . . ?
C47 C46 P2 120.5(7) . . ?
C51 C46 P2 121.1(7) . . ?
C46 C47 C48 120.8(9) . . ?
C49 C48 C47 120.0(10) . . ?
C48 C49 C50 120.0(10) . . ?
C49 C50 C51 120.2(9) . . ?
C50 C51 C46 120.5(9) . . ?
C53 C52 C57 117.7(8) . . ?
C53 C52 P2 122.7(7) . . ?
C57 C52 P2 119.0(6) . . ?
C54 C53 C52 122.7(8) . . ?
C53 C54 C55 117.5(8) . . ?
C56 C55 C54 121.0(8) . . ?
C57 C56 C55 120.5(9) . . ?
C56 C57 C52 120.6(8) . . ?
C63 C58 C59 118.4(9) . . ?
C63 C58 P3 124.8(8) . . ?
C59 C58 P3 116.3(7) . . ?
C60 C59 C58 120.1(9) . . ?
C59 C60 C61 120.2(11) . . ?
C62 C61 C60 120.9(11) . . ?
C61 C62 C63 120.7(10) . . ?
C62 C63 C58 119.7(10) . . ?
C65 C64 C69 117.1(9) . . ?
C65 C64 P3 123.4(8) . . ?
C69 C64 P3 119.4(7) . . ?
C66 C65 C64 122.3(11) . . ?
C67 C66 C65 118.4(11) . . ?
C66 C67 C68 122.6(11) . . ?
C69 C68 C67 118.8(12) . . ?
C68 C69 C64 120.8(10) . . ?
C75 C70 C71 118.8(8) . . ?
C75 C70 P3 119.6(7) . . ?
C71 C70 P3 121.4(7) . . ?
C72 C71 C70 121.1(9) . . ?
C73 C72 C71 121.0(9) . . ?
C72 C73 C74 119.4(9) . . ?
C75 C74 C73 120.1(10) . . ?
C70 C75 C74 119.5(10) . . ?
C77 C76 C81 118.9(8) . . ?
C77 C76 P4 125.7(7) . . ?
C81 C76 P4 114.5(7) . . ?
C76 C77 C78 121.3(10) . . ?
C77 C78 C79 118.9(10) . . ?
C80 C79 C78 119.2(10) . . ?
C81 C80 C79 122.3(10) . . ?
C80 C81 C76 118.9(9) . . ?
C87 C82 C83 118.7(10) . . ?
C87 C82 P4 123.3(8) . . ?
C83 C82 P4 118.0(8) . . ?
C82 C83 C84 119.8(12) . . ?
C85 C84 C83 118.5(13) . . ?
C86 C85 C84 121.2(12) . . ?
C85 C86 C87 120.0(12) . . ?
C82 C87 C86 121.5(11) . . ?
C93 C88 C89 120.1(8) . . ?
C93 C88 P4 119.6(7) . . ?
C89 C88 P4 120.4(7) . . ?
C90 C89 C88 120.6(10) . . ?
C89 C90 C91 118.3(10) . . ?
C90 C91 C92 122.0(10) . . ?
C93 C92 C91 119.0(10) . . ?
C92 C93 C88 120.0(10) . . ?
C95 C94 C99 119.5(9) . . ?
C95 C94 P5 119.5(8) . . ?
C99 C94 P5 121.0(8) . . ?
C94 C95 C96 121.2(10) . . ?
C97 C96 C95 118.5(10) . . ?
C96 C97 C98 121.9(10) . . ?
C99 C98 C97 117.6(10) . . ?
C94 C99 C98 121.3(10) . . ?
C105 C100 C101 119.6(9) . . ?
C105 C100 P5 121.9(8) . . ?
C101 C100 P5 118.3(8) . . ?
C102 C101 C100 117.8(10) . . ?
C103 C102 C101 122.3(10) . . ?
C102 C103 C104 119.7(10) . . ?
C105 C104 C103 118.5(10) . . ?
C104 C105 C100 122.0(10) . . ?
C111 C106 C107 120.2(9) . . ?
C111 C106 P5 115.0(7) . . ?
C107 C106 P5 124.3(7) . . ?
C106 C107 C108 119.2(8) . . ?
C107 C108 C109 120.8(9) . . ?
C110 C109 C108 118.3(9) . . ?
C111 C110 C109 121.6(9) . . ?
C110 C111 C106 119.8(9) . . ?
C117 C112 C113 121.8(11) . . ?
C117 C112 P6 120.0(10) . . ?
C113 C112 P6 118.2(10) . . ?
C114 C113 C112 119.5(13) . . ?
C113 C114 C115 117.1(15) . . ?
C116 C115 C114 122.8(15) . . ?
C115 C116 C117 121.2(16) . . ?
C112 C117 C116 117.5(14) . . ?
C123 C118 C119 117.8(9) . . ?
C123 C118 P6 124.3(7) . . ?
C119 C118 P6 117.6(7) . . ?
C120 C119 C118 120.3(9) . . ?
C119 C120 C121 122.5(10) . . ?
C120 C121 C122 118.5(10) . . ?
C123 C122 C121 119.5(10) . . ?
C122 C123 C118 121.4(9) . . ?
C18 C124 C125 119.0(11) . . ?
C18 C124 P6 120.7(9) . . ?
C125 C124 P6 120.2(9) . . ?
C21 C125 C124 122.8(12) . . ?
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
P1 N7 1.601(7) . ?
P1 C28 1.775(8) . ?
P1 C22 1.786(8) . ?
P1 C34 1.790(9) . ?
Pd1 C1 1.994(10) . ?
Pd1 C3 2.023(11) . ?
Pd1 C4 2.042(9) . ?
Pd1 C2 2.045(11) . ?
N1 C1 1.130(10) . ?
P2 N7 1.565(6) . ?
P2 C52 1.763(8) . ?
P2 C46 1.794(9) . ?
P2 C40 1.811(8) . ?
N2 C2 1.127(11) . ?
Pd2 C11 1.999(12) . ?
Pd2 C11 1.999(12) 2 ?
Pd2 C13 2.048(14) . ?
Pd2 C12 2.09(2) . ?
P3 N8 1.569(7) . ?
P3 C58 1.757(9) . ?
P3 C64 1.778(9) . ?
P3 C70 1.790(8) . ?
N3 C3 1.146(11) . ?
P4 N8 1.593(7) . ?
P4 C76 1.782(9) . ?
P4 C82 1.792(9) . ?
P4 C88 1.794(9) . ?
C4 C9 1.411(11) . ?
C4 C5 1.421(12) . ?
N4 C11 1.130(12) . ?
P5 N9 1.600(8) . ?
P5 C106 1.799(9) . ?
P5 C100 1.816(10) . ?
P5 C94 1.826(10) . ?
C5 C6 1.407(12) . ?
N5 C12 1.215(19) . ?
P6 N9 1.572(8) . ?
P6 C118 1.786(9) . ?
P6 C124 1.790(10) . ?
P6 C112 1.841(11) . ?
C6 C7 1.386(13) . ?
N131 C131 1.37(3) . ?
C7 C8 1.407(14) . ?
C8 C9 1.357(12) . ?
C132 C131 1.27(3) . ?
C13 C14 1.390(12) 2 ?
C13 C14 1.390(12) . ?
C14 C15 1.470(13) . ?
C14 C14 2.02(3) 2 ?
C15 C16 1.496(15) . ?
C16 C15 1.496(15) 2 ?
C18 C124 1.344(14) . ?
C18 C19 1.372(14) . ?
C19 C20 1.431(17) . ?
C20 C21 1.323(16) . ?
C21 C125 1.344(14) . ?
C22 C23 1.386(11) . ?
C22 C27 1.414(11) . ?
C23 C24 1.396(11) . ?
C24 C25 1.399(12) . ?
C25 C26 1.396(12) . ?
C26 C27 1.363(11) . ?
C28 C33 1.377(11) . ?
C28 C29 1.431(11) . ?
C29 C30 1.384(11) . ?
C30 C31 1.364(12) . ?
C31 C32 1.371(12) . ?
C32 C33 1.410(11) . ?
C34 C35 1.383(11) . ?
C34 C39 1.401(10) . ?
C35 C36 1.399(12) . ?
C36 C37 1.391(11) . ?
C37 C38 1.385(12) . ?
C38 C39 1.374(11) . ?
C40 C45 1.388(11) . ?
C40 C41 1.411(11) . ?
C41 C42 1.363(11) . ?
C42 C43 1.373(13) . ?
C43 C44 1.386(12) . ?
C44 C45 1.377(11) . ?
C46 C47 1.366(11) . ?
C46 C51 1.391(11) . ?
C47 C48 1.383(12) . ?
C48 C49 1.356(13) . ?
C49 C50 1.372(13) . ?
C50 C51 1.364(11) . ?
C52 C53 1.397(11) . ?
C52 C57 1.427(11) . ?
C53 C54 1.383(11) . ?
C54 C55 1.412(11) . ?
C55 C56 1.393(11) . ?
C56 C57 1.359(11) . ?
C58 C63 1.422(11) . ?
C58 C59 1.421(12) . ?
C59 C60 1.376(13) . ?
C60 C61 1.400(14) . ?
C61 C62 1.354(15) . ?
C62 C63 1.397(14) . ?
C64 C65 1.395(12) . ?
C64 C69 1.406(12) . ?
C65 C66 1.369(13) . ?
C66 C67 1.354(16) . ?
C67 C68 1.378(15) . ?
C68 C69 1.375(13) . ?
C70 C75 1.396(11) . ?
C70 C71 1.395(11) . ?
C71 C72 1.372(12) . ?
C72 C73 1.362(13) . ?
C73 C74 1.406(13) . ?
C74 C75 1.401(12) . ?
C76 C77 1.380(12) . ?
C76 C81 1.445(11) . ?
C77 C78 1.380(12) . ?
C78 C79 1.429(13) . ?
C79 C80 1.372(13) . ?
C80 C81 1.357(12) . ?
C82 C87 1.360(13) . ?
C82 C83 1.380(13) . ?
C83 C84 1.387(14) . ?
C84 C85 1.393(17) . ?
C85 C86 1.319(16) . ?
C86 C87 1.368(14) . ?
C88 C93 1.389(12) . ?
C88 C89 1.408(12) . ?
C89 C90 1.380(12) . ?
C90 C91 1.378(14) . ?
C91 C92 1.412(13) . ?
C92 C93 1.372(12) . ?
C94 C95 1.357(12) . ?
C94 C99 1.365(13) . ?
C95 C96 1.372(12) . ?
C96 C97 1.351(13) . ?
C97 C98 1.393(13) . ?
C98 C99 1.363(12) . ?
C100 C105 1.374(13) . ?
C100 C101 1.395(12) . ?
C101 C102 1.373(13) . ?
C102 C103 1.368(14) . ?
C103 C104 1.385(13) . ?
C104 C105 1.366(12) . ?
C106 C111 1.392(12) . ?
C106 C107 1.385(12) . ?
C107 C108 1.386(12) . ?
C108 C109 1.400(12) . ?
C109 C110 1.382(12) . ?
C110 C111 1.363(12) . ?
C112 C117 1.376(15) . ?
C112 C113 1.416(14) . ?
C113 C114 1.366(15) . ?
C114 C115 1.41(2) . ?
C115 C116 1.337(19) . ?
C116 C117 1.378(16) . ?
C118 C123 1.391(12) . ?
C118 C119 1.411(11) . ?
C119 C120 1.344(12) . ?
C120 C121 1.382(13) . ?
C121 C122 1.395(13) . ?
C122 C123 1.387(13) . ?
C124 C125 1.366(13) . ?
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
C3 Pd1 C1 N1 -39(13) . . . . ?
C4 Pd1 C1 N1 -137(9) . . . . ?
C2 Pd1 C1 N1 41(9) . . . . ?
C1 Pd1 C2 N2 35(7) . . . . ?
C3 Pd1 C2 N2 -148(7) . . . . ?
C4 Pd1 C2 N2 128(11) . . . . ?
C1 Pd1 C3 N3 150(25) . . . . ?
C4 Pd1 C3 N3 -112(28) . . . . ?
C2 Pd1 C3 N3 70(28) . . . . ?
C1 Pd1 C4 C9 35.0(9) . . . . ?
C3 Pd1 C4 C9 -141.4(9) . . . . ?
C2 Pd1 C4 C9 -57(11) . . . . ?
C1 Pd1 C4 C5 -157.2(8) . . . . ?
C3 Pd1 C4 C5 26.4(9) . . . . ?
C2 Pd1 C4 C5 110(10) . . . . ?
C9 C4 C5 C6 2.0(15) . . . . ?
Pd1 C4 C5 C6 -167.2(8) . . . . ?
C4 C5 C6 C7 -0.3(17) . . . . ?
C52 P2 N7 P1 -9.4(7) . . . . ?
C46 P2 N7 P1 113.4(6) . . . . ?
C40 P2 N7 P1 -130.1(6) . . . . ?
C28 P1 N7 P2 97.3(6) . . . . ?
C22 P1 N7 P2 -141.8(6) . . . . ?
C34 P1 N7 P2 -23.4(7) . . . . ?
C5 C6 C7 C8 -1.9(17) . . . . ?
C58 P3 N8 P4 27.1(8) . . . . ?
C64 P3 N8 P4 -95.0(7) . . . . ?
C70 P3 N8 P4 145.4(6) . . . . ?
C76 P4 N8 P3 15.1(8) . . . . ?
C82 P4 N8 P3 -106.5(7) . . . . ?
C88 P4 N8 P3 134.2(6) . . . . ?
C6 C7 C8 C9 2.2(15) . . . . ?
C118 P6 N9 P5 15.6(8) . . . . ?
C124 P6 N9 P5 -107.5(7) . . . . ?
C112 P6 N9 P5 135.1(6) . . . . ?
C106 P5 N9 P6 23.1(8) . . . . ?
C100 P5 N9 P6 -101.5(7) . . . . ?
C94 P5 N9 P6 140.8(6) . . . . ?
C7 C8 C9 C4 -0.3(16) . . . . ?
C5 C4 C9 C8 -1.7(15) . . . . ?
Pd1 C4 C9 C8 167.0(8) . . . . ?
C11 Pd2 C11 N4 -99(51) 2 . . . ?
C13 Pd2 C11 N4 -99(51) . . . . ?
C12 Pd2 C11 N4 81(51) . . . . ?
C11 Pd2 C12 N5 -137(100) . . . . ?
C11 Pd2 C12 N5 43(100) 2 . . . ?
C13 Pd2 C12 N5 0(100) . . . . ?
C11 Pd2 C13 C14 61.9(8) . . . 2 ?
C11 Pd2 C13 C14 -118.1(8) 2 . . 2 ?
C12 Pd2 C13 C14 105(63) . . . 2 ?
C11 Pd2 C13 C14 -118.1(8) . . . . ?
C11 Pd2 C13 C14 61.9(8) 2 . . . ?
C12 Pd2 C13 C14 -75(63) . . . . ?
C14 C13 C14 C15 -0.9(11) 2 . . . ?
Pd2 C13 C14 C15 179.1(11) . . . . ?
Pd2 C13 C14 C14 179.993(5) . . . 2 ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C14 C15 C16 1.4(18) 2 . . . ?
C14 C15 C16 C15 -0.8(10) . . . 2 ?
C124 C18 C19 C20 -2(2) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C19 C20 C21 C125 1(2) . . . . ?
N7 P1 C22 C23 -22.3(8) . . . . ?
C28 P1 C22 C23 99.6(7) . . . . ?
C34 P1 C22 C23 -146.9(7) . . . . ?
N7 P1 C22 C27 156.8(6) . . . . ?
C28 P1 C22 C27 -81.3(7) . . . . ?
C34 P1 C22 C27 32.2(7) . . . . ?
C27 C22 C23 C24 -1.5(12) . . . . ?
P1 C22 C23 C24 177.7(6) . . . . ?
C22 C23 C24 C25 1.1(12) . . . . ?
C23 C24 C25 C26 0.1(12) . . . . ?
C24 C25 C26 C27 -1.0(12) . . . . ?
C25 C26 C27 C22 0.6(12) . . . . ?
C23 C22 C27 C26 0.6(12) . . . . ?
P1 C22 C27 C26 -178.5(6) . . . . ?
N7 P1 C28 C33 175.2(7) . . . . ?
C22 P1 C28 C33 55.7(8) . . . . ?
C34 P1 C28 C33 -58.2(8) . . . . ?
N7 P1 C28 C29 -4.9(8) . . . . ?
C22 P1 C28 C29 -124.3(7) . . . . ?
C34 P1 C28 C29 121.8(7) . . . . ?
C33 C28 C29 C30 2.3(13) . . . . ?
P1 C28 C29 C30 -177.7(7) . . . . ?
C28 C29 C30 C31 -0.3(14) . . . . ?
C29 C30 C31 C32 -0.7(15) . . . . ?
C30 C31 C32 C33 -0.4(14) . . . . ?
C29 C28 C33 C32 -3.4(13) . . . . ?
P1 C28 C33 C32 176.5(6) . . . . ?
C31 C32 C33 C28 2.5(13) . . . . ?
N7 P1 C34 C35 101.1(7) . . . . ?
C28 P1 C34 C35 -22.9(8) . . . . ?
C22 P1 C34 C35 -139.6(7) . . . . ?
N7 P1 C34 C39 -71.4(7) . . . . ?
C28 P1 C34 C39 164.6(6) . . . . ?
C22 P1 C34 C39 47.9(7) . . . . ?
C39 C34 C35 C36 -3.5(13) . . . . ?
P1 C34 C35 C36 -176.0(7) . . . . ?
C34 C35 C36 C37 1.5(13) . . . . ?
C35 C36 C37 C38 0.2(13) . . . . ?
C36 C37 C38 C39 0.3(14) . . . . ?
C37 C38 C39 C34 -2.5(13) . . . . ?
C35 C34 C39 C38 4.1(13) . . . . ?
P1 C34 C39 C38 176.9(7) . . . . ?
N7 P2 C40 C45 163.2(7) . . . . ?
C52 P2 C40 C45 38.0(8) . . . . ?
C46 P2 C40 C45 -79.7(7) . . . . ?
N7 P2 C40 C41 -14.1(8) . . . . ?
C52 P2 C40 C41 -139.3(7) . . . . ?
C46 P2 C40 C41 103.1(7) . . . . ?
C45 C40 C41 C42 1.7(13) . . . . ?
P2 C40 C41 C42 178.9(7) . . . . ?
C40 C41 C42 C43 -3.7(14) . . . . ?
C41 C42 C43 C44 4.9(15) . . . . ?
C42 C43 C44 C45 -3.9(14) . . . . ?
C43 C44 C45 C40 1.7(13) . . . . ?
C41 C40 C45 C44 -0.7(12) . . . . ?
P2 C40 C45 C44 -177.8(6) . . . . ?
N7 P2 C46 C47 3.0(9) . . . . ?
C52 P2 C46 C47 129.3(8) . . . . ?
C40 P2 C46 C47 -114.2(8) . . . . ?
N7 P2 C46 C51 -174.9(7) . . . . ?
C52 P2 C46 C51 -48.6(8) . . . . ?
C40 P2 C46 C51 67.9(8) . . . . ?
C51 C46 C47 C48 -3.9(15) . . . . ?
P2 C46 C47 C48 178.2(8) . . . . ?
C46 C47 C48 C49 2.7(17) . . . . ?
C47 C48 C49 C50 -0.2(17) . . . . ?
C48 C49 C50 C51 -1.0(16) . . . . ?
C49 C50 C51 C46 -0.3(15) . . . . ?
C47 C46 C51 C50 2.7(14) . . . . ?
P2 C46 C51 C50 -179.4(7) . . . . ?
N7 P2 C52 C53 92.8(8) . . . . ?
C46 P2 C52 C53 -29.6(8) . . . . ?
C40 P2 C52 C53 -146.0(7) . . . . ?
N7 P2 C52 C57 -77.7(8) . . . . ?
C46 P2 C52 C57 159.9(7) . . . . ?
C40 P2 C52 C57 43.5(8) . . . . ?
C57 C52 C53 C54 -1.4(12) . . . . ?
P2 C52 C53 C54 -172.0(6) . . . . ?
C52 C53 C54 C55 0.3(12) . . . . ?
C53 C54 C55 C56 -0.1(13) . . . . ?
C54 C55 C56 C57 1.1(14) . . . . ?
C55 C56 C57 C52 -2.2(13) . . . . ?
C53 C52 C57 C56 2.4(12) . . . . ?
P2 C52 C57 C56 173.3(7) . . . . ?
N8 P3 C58 C63 -108.6(8) . . . . ?
C64 P3 C58 C63 16.1(9) . . . . ?
C70 P3 C58 C63 133.2(8) . . . . ?
N8 P3 C58 C59 62.6(8) . . . . ?
C64 P3 C58 C59 -172.6(7) . . . . ?
C70 P3 C58 C59 -55.6(8) . . . . ?
C63 C58 C59 C60 0.7(13) . . . . ?
P3 C58 C59 C60 -171.1(7) . . . . ?
C58 C59 C60 C61 -0.8(15) . . . . ?
C59 C60 C61 C62 0.6(16) . . . . ?
C60 C61 C62 C63 -0.4(16) . . . . ?
C61 C62 C63 C58 0.3(15) . . . . ?
C59 C58 C63 C62 -0.5(13) . . . . ?
P3 C58 C63 C62 170.6(7) . . . . ?
N8 P3 C64 C65 175.3(8) . . . . ?
C58 P3 C64 C65 49.8(9) . . . . ?
C70 P3 C64 C65 -66.2(9) . . . . ?
N8 P3 C64 C69 -5.7(9) . . . . ?
C58 P3 C64 C69 -131.2(8) . . . . ?
C70 P3 C64 C69 112.9(8) . . . . ?
C69 C64 C65 C66 2.2(15) . . . . ?
P3 C64 C65 C66 -178.7(8) . . . . ?
C64 C65 C66 C67 -0.7(17) . . . . ?
C65 C66 C67 C68 -1.5(19) . . . . ?
C66 C67 C68 C69 2.1(19) . . . . ?
C67 C68 C69 C64 -0.4(17) . . . . ?
C65 C64 C69 C68 -1.7(15) . . . . ?
P3 C64 C69 C68 179.2(8) . . . . ?
N8 P3 C70 C75 22.7(8) . . . . ?
C58 P3 C70 C75 145.0(7) . . . . ?
C64 P3 C70 C75 -99.0(8) . . . . ?
N8 P3 C70 C71 -162.0(7) . . . . ?
C58 P3 C70 C71 -39.7(9) . . . . ?
C64 P3 C70 C71 76.4(8) . . . . ?
C75 C70 C71 C72 -2.1(14) . . . . ?
P3 C70 C71 C72 -177.5(7) . . . . ?
C70 C71 C72 C73 0.0(15) . . . . ?
C71 C72 C73 C74 0.8(15) . . . . ?
C72 C73 C74 C75 0.5(15) . . . . ?
C71 C70 C75 C74 3.4(13) . . . . ?
P3 C70 C75 C74 178.9(7) . . . . ?
C73 C74 C75 C70 -2.6(14) . . . . ?
N8 P4 C76 C77 -106.1(8) . . . . ?
C82 P4 C76 C77 17.7(9) . . . . ?
C88 P4 C76 C77 133.9(8) . . . . ?
N8 P4 C76 C81 63.1(7) . . . . ?
C82 P4 C76 C81 -173.1(6) . . . . ?
C88 P4 C76 C81 -56.9(7) . . . . ?
C81 C76 C77 C78 3.6(13) . . . . ?
P4 C76 C77 C78 172.4(7) . . . . ?
C76 C77 C78 C79 -5.9(15) . . . . ?
C77 C78 C79 C80 6.9(15) . . . . ?
C78 C79 C80 C81 -5.8(16) . . . . ?
C79 C80 C81 C76 3.4(14) . . . . ?
C77 C76 C81 C80 -2.2(12) . . . . ?
P4 C76 C81 C80 -172.2(7) . . . . ?
N8 P4 C82 C87 -175.1(9) . . . . ?
C76 P4 C82 C87 59.6(10) . . . . ?
C88 P4 C82 C87 -55.6(10) . . . . ?
N8 P4 C82 C83 4.5(11) . . . . ?
C76 P4 C82 C83 -120.8(9) . . . . ?
C88 P4 C82 C83 124.0(9) . . . . ?
C87 C82 C83 C84 -4.1(18) . . . . ?
P4 C82 C83 C84 176.3(10) . . . . ?
C82 C83 C84 C85 -1(2) . . . . ?
C83 C84 C85 C86 4(2) . . . . ?
C84 C85 C86 C87 -3(2) . . . . ?
C83 C82 C87 C86 5.8(17) . . . . ?
P4 C82 C87 C86 -174.6(9) . . . . ?
C85 C86 C87 C82 -2.5(19) . . . . ?
N8 P4 C88 C93 12.2(8) . . . . ?
C76 P4 C88 C93 135.5(7) . . . . ?
C82 P4 C88 C93 -109.0(8) . . . . ?
N8 P4 C88 C89 -166.4(7) . . . . ?
C76 P4 C88 C89 -43.1(8) . . . . ?
C82 P4 C88 C89 72.4(8) . . . . ?
C93 C88 C89 C90 1.3(13) . . . . ?
P4 C88 C89 C90 -180.0(7) . . . . ?
C88 C89 C90 C91 -2.3(15) . . . . ?
C89 C90 C91 C92 2.0(15) . . . . ?
C90 C91 C92 C93 -0.6(15) . . . . ?
C91 C92 C93 C88 -0.4(13) . . . . ?
C89 C88 C93 C92 0.0(13) . . . . ?
P4 C88 C93 C92 -178.6(7) . . . . ?
N9 P5 C94 C95 20.8(9) . . . . ?
C106 P5 C94 C95 143.3(8) . . . . ?
C100 P5 C94 C95 -100.6(8) . . . . ?
N9 P5 C94 C99 -157.0(8) . . . . ?
C106 P5 C94 C99 -34.5(9) . . . . ?
C100 P5 C94 C99 81.6(9) . . . . ?
C99 C94 C95 C96 -0.1(14) . . . . ?
P5 C94 C95 C96 -178.0(7) . . . . ?
C94 C95 C96 C97 1.0(14) . . . . ?
C95 C96 C97 C98 -1.4(15) . . . . ?
C96 C97 C98 C99 0.8(15) . . . . ?
C95 C94 C99 C98 -0.5(14) . . . . ?
P5 C94 C99 C98 177.3(7) . . . . ?
C97 C98 C99 C94 0.2(14) . . . . ?
N9 P5 C100 C105 179.7(8) . . . . ?
C106 P5 C100 C105 53.0(9) . . . . ?
C94 P5 C100 C105 -60.4(9) . . . . ?
N9 P5 C100 C101 -4.4(9) . . . . ?
C106 P5 C100 C101 -131.1(8) . . . . ?
C94 P5 C100 C101 115.5(8) . . . . ?
C105 C100 C101 C102 0.3(14) . . . . ?
P5 C100 C101 C102 -175.7(8) . . . . ?
C100 C101 C102 C103 -1.5(16) . . . . ?
C101 C102 C103 C104 1.4(17) . . . . ?
C102 C103 C104 C105 0.0(16) . . . . ?
C103 C104 C105 C100 -1.3(15) . . . . ?
C101 C100 C105 C104 1.1(15) . . . . ?
P5 C100 C105 C104 177.0(7) . . . . ?
N9 P5 C106 C111 65.1(8) . . . . ?
C100 P5 C106 C111 -168.8(7) . . . . ?
C94 P5 C106 C111 -55.0(8) . . . . ?
N9 P5 C106 C107 -107.0(9) . . . . ?
C100 P5 C106 C107 19.1(10) . . . . ?
C94 P5 C106 C107 132.9(8) . . . . ?
C111 C106 C107 C108 3.3(14) . . . . ?
P5 C106 C107 C108 175.1(7) . . . . ?
C106 C107 C108 C109 -2.7(14) . . . . ?
C107 C108 C109 C110 2.1(14) . . . . ?
C108 C109 C110 C111 -2.2(15) . . . . ?
C109 C110 C111 C106 2.9(15) . . . . ?
C107 C106 C111 C110 -3.4(15) . . . . ?
P5 C106 C111 C110 -175.9(8) . . . . ?
N9 P6 C112 C117 -162.0(9) . . . . ?
C118 P6 C112 C117 -37.6(10) . . . . ?
C124 P6 C112 C117 77.8(10) . . . . ?
N9 P6 C112 C113 19.5(9) . . . . ?
C118 P6 C112 C113 143.8(8) . . . . ?
C124 P6 C112 C113 -100.7(9) . . . . ?
C117 C112 C113 C114 -1.0(17) . . . . ?
P6 C112 C113 C114 177.5(9) . . . . ?
C112 C113 C114 C115 2.2(19) . . . . ?
C113 C114 C115 C116 -2(2) . . . . ?
C114 C115 C116 C117 1(3) . . . . ?
C113 C112 C117 C116 -0.4(18) . . . . ?
P6 C112 C117 C116 -178.8(9) . . . . ?
C115 C116 C117 C112 0(2) . . . . ?
N9 P6 C118 C123 -103.4(8) . . . . ?
C124 P6 C118 C123 21.4(10) . . . . ?
C112 P6 C118 C123 135.9(8) . . . . ?
N9 P6 C118 C119 69.8(8) . . . . ?
C124 P6 C118 C119 -165.4(7) . . . . ?
C112 P6 C118 C119 -50.8(8) . . . . ?
C123 C118 C119 C120 0.0(14) . . . . ?
P6 C118 C119 C120 -173.7(7) . . . . ?
C118 C119 C120 C121 -0.2(15) . . . . ?
C119 C120 C121 C122 -1.2(15) . . . . ?
C120 C121 C122 C123 2.8(15) . . . . ?
C121 C122 C123 C118 -3.1(15) . . . . ?
C119 C118 C123 C122 1.7(14) . . . . ?
P6 C118 C123 C122 174.9(8) . . . . ?
C19 C18 C124 C125 0(2) . . . . ?
C19 C18 C124 P6 177.7(11) . . . . ?
N9 P6 C124 C18 175.8(10) . . . . ?
C118 P6 C124 C18 49.0(11) . . . . ?
C112 P6 C124 C18 -65.5(11) . . . . ?
N9 P6 C124 C125 -6.4(11) . . . . ?
C118 P6 C124 C125 -133.3(9) . . . . ?
C112 P6 C124 C125 112.2(10) . . . . ?
C20 C21 C125 C124 -3.3(19) . . . . ?
C18 C124 C125 C21 3.0(18) . . . . ?
P6 C124 C125 C21 -174.8(9) . . . . ?
