#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178658 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/69/4076998.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_4076998
loop_
_publ_author_name
'Vicente, José'
'Abad, José-Antonio'
'Martínez-Viviente, Eloísa'
'Jones, Peter G.'
_publ_section_title
;
 Study of the Reactivity of 2-Acetyl-, 2-Cyano-, 2-Formyl-, and
 2-Vinylphenyl Palladium(II) Complexes. Mono- and Triinsertion of an
 Isocyanide into the Pd−C Bond. A 2-Cyanophenyl Palladium Complex
 as a Ligand
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4454
_journal_paper_doi               10.1021/om020380s
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C76 H57 Br2 F3 N3 O3 P3 Pd3 S'
_chemical_formula_weight         1721.24
_chemical_name_systematic
;
 ?
;
_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                 100.357(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7914(8)
_cell_length_b                   24.809(2)
_cell_length_c                   26.892(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     7082.3(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- and φ-scan'
_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  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            138945
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.037
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 Program XPREP
 Based on indexed faces:

 FACE   -1.00  0.00  0.00     0.081
 FACE    0.00  0.00  1.00     0.090
 FACE    0.00  0.00 -1.00     0.076
 FACE    0.00 -1.00  0.00     0.119
 FACE    0.00  1.00  0.00     0.152
 FACE    1.00  1.00  1.00     0.067
 FACE    0.00  2.00  1.00     0.160
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         17567
_refine_ls_number_restraints     800
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                12210
_reflns_number_total             17567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020380s.cif
_cod_data_source_block           elise
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4076998
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 0.55676(2) 0.517557(9) 0.407722(8) 0.01835(5) Uani 1 1 d . . .
Pd2 Pd 0.71384(2) 0.416912(9) 0.362325(8) 0.01877(5) Uani 1 1 d . . .
Pd3 Pd 0.41695(2) 0.513104(9) 0.206433(8) 0.02023(5) Uani 1 1 d . . .
Br1 Br 0.79045(3) 0.500101(12) 0.410421(11) 0.02513(7) Uani 1 1 d . . .
Br2 Br 0.52981(3) 0.416711(12) 0.409710(11) 0.02497(7) Uani 1 1 d . . .
P1 P 0.58003(7) 0.60812(3) 0.40750(3) 0.02134(16) Uani 1 1 d . . .
P2 P 0.67221(7) 0.33448(3) 0.32839(3) 0.02057(16) Uani 1 1 d . . .
P3 P 0.46643(7) 0.51292(3) 0.12856(3) 0.02176(16) Uani 1 1 d . A .
N1 N 0.3623(2) 0.51825(10) 0.27692(9) 0.0228(5) Uani 1 1 d U A .
N2 N 0.5997(2) 0.48916(10) 0.23994(9) 0.0246(6) Uani 1 1 d U A .
C11 C 0.3737(3) 0.52935(11) 0.40687(10) 0.0192(6) Uani 1 1 d U . .
C12 C 0.2869(3) 0.53257(11) 0.36162(10) 0.0200(6) Uani 1 1 d U A .
C13 C 0.1587(3) 0.54339(12) 0.36095(12) 0.0274(7) Uani 1 1 d U . .
H13 H 0.1017 0.5461 0.3297 0.033 Uiso 1 1 calc R . .
C14 C 0.1165(3) 0.54998(13) 0.40574(12) 0.0305(7) Uani 1 1 d U . .
H14 H 0.0304 0.5579 0.4057 0.037 Uiso 1 1 calc R . .
C15 C 0.1998(3) 0.54512(13) 0.45079(12) 0.0316(8) Uani 1 1 d U . .
H15 H 0.1699 0.5487 0.4818 0.038 Uiso 1 1 calc R . .
C16 C 0.3274(3) 0.53499(12) 0.45170(11) 0.0258(7) Uani 1 1 d U . .
H16 H 0.3832 0.5319 0.4832 0.031 Uiso 1 1 calc R . .
C17 C 0.3297(3) 0.52506(11) 0.31459(11) 0.0214(6) Uani 1 1 d U . .
C21 C 0.8485(3) 0.42646(11) 0.32168(10) 0.0203(6) Uani 1 1 d U . .
C22 C 0.8242(3) 0.45531(12) 0.27624(11) 0.0217(6) Uani 1 1 d U A .
C23 C 0.9175(3) 0.46539(13) 0.24764(11) 0.0277(7) Uani 1 1 d U . .
H23 H 0.8980 0.4852 0.2170 0.033 Uiso 1 1 calc R . .
C24 C 1.0371(3) 0.44666(13) 0.26392(12) 0.0314(8) Uani 1 1 d U . .
H24 H 1.1013 0.4534 0.2447 0.038 Uiso 1 1 calc R . .
C25 C 1.0641(3) 0.41766(13) 0.30889(12) 0.0290(7) Uani 1 1 d U . .
H25 H 1.1470 0.4044 0.3202 0.035 Uiso 1 1 calc R . .
C26 C 0.9712(3) 0.40785(12) 0.33737(11) 0.0254(7) Uani 1 1 d U . .
H26 H 0.9916 0.3881 0.3680 0.030 Uiso 1 1 calc R . .
C27 C 0.6981(3) 0.47408(12) 0.25692(10) 0.0227(7) Uani 1 1 d U . .
C31 C 0.2403(3) 0.53077(13) 0.17475(11) 0.0209(8) Uani 0.896(3) 1 d PDU A 1
C32 C 0.1971(3) 0.58352(14) 0.17673(13) 0.0282(8) Uani 0.896(3) 1 d PDU A 1
C33 C 0.0697(4) 0.59658(17) 0.15849(16) 0.0352(10) Uani 0.896(3) 1 d PDU A 1
H33 H 0.0409 0.6326 0.1603 0.042 Uiso 0.896(3) 1 calc PR A 1
C34 C -0.0119(4) 0.55680(17) 0.13816(14) 0.0383(10) Uani 0.896(3) 1 d PDU A 1
H34 H -0.0977 0.5653 0.1257 0.046 Uiso 0.896(3) 1 calc PR A 1
C35 C 0.0297(3) 0.50446(15) 0.13566(13) 0.0311(9) Uani 0.896(3) 1 d PDU A 1
H35 H -0.0280 0.4771 0.1218 0.037 Uiso 0.896(3) 1 calc PR A 1
C36 C 0.1543(6) 0.49137(16) 0.1530(3) 0.0222(12) Uani 0.896(3) 1 d PDU A 1
H36 H 0.1820 0.4553 0.1502 0.027 Uiso 0.896(3) 1 calc PR A 1
C37 C 0.2853(4) 0.62509(16) 0.19607(16) 0.0317(10) Uani 0.896(3) 1 d PDU A 1
N3 N 0.3573(4) 0.65759(14) 0.21062(13) 0.0503(10) Uani 0.896(3) 1 d PDU A 1
C31' C 0.281(2) 0.5686(8) 0.1769(10) 0.017(5) Uiso 0.104(3) 1 d PDU A 2
C32' C 0.164(2) 0.5489(8) 0.1569(12) 0.031(6) Uiso 0.104(3) 1 d PDU A 2
C33' C 0.064(2) 0.5845(10) 0.1372(12) 0.024(6) Uiso 0.104(3) 1 d PDU A 2
H33' H -0.0174 0.5711 0.1235 0.029 Uiso 0.104(3) 1 calc PR A 2
C34' C 0.088(3) 0.6387(10) 0.1385(14) 0.056(10) Uiso 0.104(3) 1 d PDU A 2
H34' H 0.0233 0.6628 0.1238 0.067 Uiso 0.104(3) 1 calc PR A 2
C35' C 0.204(2) 0.6590(10) 0.1605(12) 0.039(8) Uiso 0.104(3) 1 d PDU A 2
H35' H 0.2160 0.6969 0.1630 0.047 Uiso 0.104(3) 1 calc PR A 2
C36' C 0.303(3) 0.6244(10) 0.1790(14) 0.031(7) Uiso 0.104(3) 1 d PDU A 2
H36' H 0.3834 0.6384 0.1929 0.037 Uiso 0.104(3) 1 calc PR A 2
C37' C 0.139(5) 0.4924(10) 0.158(3) 0.026(8) Uiso 0.104(3) 1 d PDU A 2
N3' N 0.115(3) 0.4484(9) 0.1502(11) 0.046(8) Uiso 0.104(3) 1 d PDU A 2
C41 C 0.4412(3) 0.64975(11) 0.38721(11) 0.0235(6) Uani 1 1 d U . .
C42 C 0.4087(3) 0.66724(12) 0.33768(12) 0.0285(7) Uani 1 1 d U . .
H42 H 0.4622 0.6595 0.3141 0.034 Uiso 1 1 calc R . .
C43 C 0.2974(3) 0.69617(13) 0.32226(13) 0.0362(8) Uani 1 1 d U . .
H43 H 0.2753 0.7082 0.2883 0.043 Uiso 1 1 calc R . .
C44 C 0.2204(3) 0.70715(13) 0.35626(14) 0.0382(9) Uani 1 1 d U . .
H44 H 0.1450 0.7270 0.3457 0.046 Uiso 1 1 calc R . .
C45 C 0.2506(3) 0.68981(13) 0.40533(13) 0.0367(8) Uani 1 1 d U . .
H45 H 0.1964 0.6975 0.4286 0.044 Uiso 1 1 calc R . .
C46 C 0.3609(3) 0.66093(12) 0.42086(12) 0.0309(7) Uani 1 1 d U . .
H46 H 0.3817 0.6487 0.4548 0.037 Uiso 1 1 calc R . .
C51 C 0.6466(3) 0.63291(12) 0.47038(11) 0.0262(7) Uani 1 1 d U . .
C52 C 0.7129(3) 0.59732(12) 0.50508(11) 0.0271(7) Uani 1 1 d U . .
H52 H 0.7219 0.5608 0.4958 0.032 Uiso 1 1 calc R . .
C53 C 0.7662(3) 0.61462(15) 0.55329(12) 0.0375(8) Uani 1 1 d U . .
H53 H 0.8117 0.5900 0.5768 0.045 Uiso 1 1 calc R . .
C54 C 0.7531(4) 0.66703(16) 0.56691(13) 0.0446(9) Uani 1 1 d U . .
H54 H 0.7899 0.6788 0.5999 0.053 Uiso 1 1 calc R . .
C55 C 0.6871(4) 0.70285(15) 0.53316(14) 0.0486(10) Uani 1 1 d U . .
H55 H 0.6780 0.7392 0.5431 0.058 Uiso 1 1 calc R . .
C56 C 0.6333(3) 0.68635(13) 0.48456(13) 0.0366(8) Uani 1 1 d U . .
H56 H 0.5880 0.7113 0.4613 0.044 Uiso 1 1 calc R . .
C61 C 0.6921(3) 0.62605(12) 0.36693(11) 0.0243(7) Uani 1 1 d U . .
C62 C 0.7874(3) 0.66298(14) 0.38186(13) 0.0371(8) Uani 1 1 d U . .
H62 H 0.7918 0.6821 0.4127 0.045 Uiso 1 1 calc R . .
C63 C 0.8765(4) 0.67206(15) 0.35167(15) 0.0487(10) Uani 1 1 d U . .
H63 H 0.9418 0.6975 0.3621 0.058 Uiso 1 1 calc R . .
C64 C 0.8719(3) 0.64477(14) 0.30683(14) 0.0385(9) Uani 1 1 d U . .
H64 H 0.9343 0.6509 0.2866 0.046 Uiso 1 1 calc R . .
C65 C 0.7750(3) 0.60813(13) 0.29133(12) 0.0333(8) Uani 1 1 d U . .
H65 H 0.7700 0.5897 0.2601 0.040 Uiso 1 1 calc R . .
C66 C 0.6870(3) 0.59865(12) 0.32118(11) 0.0284(7) Uani 1 1 d U . .
H66 H 0.6217 0.5732 0.3107 0.034 Uiso 1 1 calc R . .
C71 C 0.7919(3) 0.30653(12) 0.29548(12) 0.0256(7) Uani 1 1 d U . .
C72 C 0.8840(3) 0.27098(13) 0.31873(13) 0.0365(8) Uani 1 1 d U . .
H72 H 0.8794 0.2565 0.3510 0.044 Uiso 1 1 calc R . .
C73 C 0.9826(3) 0.25678(15) 0.29467(15) 0.0459(10) Uani 1 1 d U . .
H73 H 1.0452 0.2323 0.3106 0.055 Uiso 1 1 calc R . .
C74 C 0.9905(3) 0.27767(14) 0.24813(15) 0.0422(9) Uani 1 1 d U . .
H74 H 1.0595 0.2685 0.2323 0.051 Uiso 1 1 calc R . .
C75 C 0.8977(3) 0.31221(13) 0.22423(13) 0.0341(8) Uani 1 1 d U . .
H75 H 0.9020 0.3262 0.1917 0.041 Uiso 1 1 calc R . .
C76 C 0.7995(3) 0.32616(12) 0.24783(11) 0.0277(7) Uani 1 1 d U . .
H76 H 0.7357 0.3496 0.2312 0.033 Uiso 1 1 calc R . .
C81 C 0.5269(3) 0.32831(12) 0.28341(11) 0.0227(6) Uani 1 1 d U . .
C82 C 0.4972(3) 0.28107(13) 0.25589(12) 0.0320(8) Uani 1 1 d U . .
H82 H 0.5537 0.2514 0.2608 0.038 Uiso 1 1 calc R . .
C83 C 0.3855(3) 0.27715(15) 0.22134(13) 0.0402(9) Uani 1 1 d U . .
H83 H 0.3656 0.2448 0.2027 0.048 Uiso 1 1 calc R . .
C84 C 0.3035(3) 0.32007(16) 0.21407(13) 0.0434(9) Uani 1 1 d U . .
H84 H 0.2271 0.3173 0.1903 0.052 Uiso 1 1 calc R . .
C85 C 0.3320(3) 0.36733(15) 0.24127(12) 0.0368(8) Uani 1 1 d U . .
H85 H 0.2755 0.3970 0.2360 0.044 Uiso 1 1 calc R . .
C86 C 0.4420(3) 0.37127(13) 0.27590(11) 0.0274(7) Uani 1 1 d U . .
H86 H 0.4605 0.4035 0.2949 0.033 Uiso 1 1 calc R . .
C91 C 0.6664(3) 0.28900(11) 0.38072(11) 0.0232(6) Uani 1 1 d U . .
C92 C 0.7616(3) 0.29484(13) 0.42335(12) 0.0339(8) Uani 1 1 d U . .
H92 H 0.8216 0.3230 0.4245 0.041 Uiso 1 1 calc R . .
C93 C 0.7685(4) 0.25968(13) 0.46365(12) 0.0389(9) Uani 1 1 d U . .
H93 H 0.8360 0.2624 0.4916 0.047 Uiso 1 1 calc R . .
C94 C 0.6770(3) 0.22067(14) 0.46320(13) 0.0387(9) Uani 1 1 d U . .
H94 H 0.6788 0.1978 0.4916 0.046 Uiso 1 1 calc R . .
C95 C 0.5838(3) 0.21511(14) 0.42162(14) 0.0413(9) Uani 1 1 d U . .
H95 H 0.5229 0.1874 0.4209 0.050 Uiso 1 1 calc R . .
C96 C 0.5774(3) 0.24956(13) 0.38045(13) 0.0328(8) Uani 1 1 d U . .
H96 H 0.5112 0.2458 0.3521 0.039 Uiso 1 1 calc R . .
C101 C 0.5718(3) 0.56803(12) 0.12063(11) 0.0245(7) Uani 1 1 d U . .
C102 C 0.6174(3) 0.60191(12) 0.16102(12) 0.0307(7) Uani 1 1 d U A .
H102 H 0.5941 0.5959 0.1930 0.037 Uiso 1 1 calc R . .
C103 C 0.6972(3) 0.64462(14) 0.15477(13) 0.0380(8) Uani 1 1 d U . .
H103 H 0.7287 0.6673 0.1827 0.046 Uiso 1 1 calc R A .
C104 C 0.7307(3) 0.65413(13) 0.10874(14) 0.0388(9) Uani 1 1 d U A .
H104 H 0.7854 0.6832 0.1048 0.047 Uiso 1 1 calc R . .
C105 C 0.6844(3) 0.62115(13) 0.06796(13) 0.0351(8) Uani 1 1 d U . .
H105 H 0.7071 0.6278 0.0360 0.042 Uiso 1 1 calc R A .
C106 C 0.6052(3) 0.57849(13) 0.07365(12) 0.0306(7) Uani 1 1 d U A .
H106 H 0.5735 0.5562 0.0455 0.037 Uiso 1 1 calc R . .
C111 C 0.5461(3) 0.44992(12) 0.12043(11) 0.0256(7) Uani 1 1 d U . .
C112 C 0.6568(3) 0.44703(14) 0.10183(14) 0.0386(9) Uani 1 1 d U A .
H112 H 0.6961 0.4790 0.0930 0.046 Uiso 1 1 calc R . .
C113 C 0.7104(4) 0.39718(15) 0.09606(15) 0.0505(11) Uani 1 1 d U . .
H113 H 0.7867 0.3952 0.0832 0.061 Uiso 1 1 calc R A .
C114 C 0.6542(4) 0.35031(14) 0.10882(13) 0.0404(9) Uani 1 1 d U A .
H114 H 0.6917 0.3163 0.1047 0.048 Uiso 1 1 calc R . .
C115 C 0.5448(4) 0.35299(14) 0.12741(14) 0.0411(9) Uani 1 1 d U . .
H115 H 0.5056 0.3209 0.1360 0.049 Uiso 1 1 calc R A .
C116 C 0.4911(3) 0.40232(13) 0.13377(13) 0.0360(8) Uani 1 1 d U A .
H116 H 0.4158 0.4040 0.1474 0.043 Uiso 1 1 calc R . .
C121 C 0.3414(3) 0.51989(12) 0.07412(11) 0.0236(6) Uani 1 1 d U . .
C122 C 0.2897(3) 0.47592(13) 0.04534(11) 0.0294(7) Uani 1 1 d U A .
H122 H 0.3250 0.4410 0.0520 0.035 Uiso 1 1 calc R . .
C123 C 0.1868(3) 0.48326(15) 0.00702(12) 0.0369(8) Uani 1 1 d U . .
H123 H 0.1500 0.4532 -0.0120 0.044 Uiso 1 1 calc R A .
C124 C 0.1376(3) 0.53392(15) -0.00365(12) 0.0362(8) Uani 1 1 d U A .
H124 H 0.0681 0.5389 -0.0304 0.043 Uiso 1 1 calc R . .
C125 C 0.1891(3) 0.57768(14) 0.02450(12) 0.0354(8) Uani 1 1 d U . .
H125 H 0.1546 0.6126 0.0171 0.042 Uiso 1 1 calc R A .
C126 C 0.2897(3) 0.57086(13) 0.06301(11) 0.0284(7) Uani 1 1 d U A .
H126 H 0.3245 0.6011 0.0823 0.034 Uiso 1 1 calc R . .
S S 0.97849(9) 0.67274(4) -0.08322(4) 0.0324(3) Uani 0.872(2) 1 d PDU B 1
O1 O 0.9371(5) 0.7057(2) -0.12634(12) 0.0540(14) Uani 0.872(2) 1 d PDU B 1
O2 O 1.1031(3) 0.68528(13) -0.05658(12) 0.0396(8) Uani 0.872(2) 1 d PDU B 1
O3 O 0.9518(3) 0.61658(11) -0.08969(13) 0.0682(11) Uani 0.872(2) 1 d PDU B 1
C09 C 0.8822(4) 0.6932(2) -0.03959(19) 0.0567(13) Uani 0.872(2) 1 d PDU B 1
F1 F 0.7591(3) 0.68728(16) -0.05686(18) 0.1030(13) Uani 0.872(2) 1 d PDU B 1
F2 F 0.8990(3) 0.74584(12) -0.02634(10) 0.0675(9) Uani 0.872(2) 1 d PDU B 1
F3 F 0.9080(4) 0.66624(15) 0.00439(13) 0.0913(12) Uani 0.872(2) 1 d PDU B 1
S' S 0.9810(7) 0.7077(4) -0.0731(3) 0.048(2) Uiso 0.128(2) 1 d PDU B 2
O1' O 0.974(3) 0.7047(18) -0.1264(6) 0.043(10) Uiso 0.128(2) 1 d PDU B 2
O2' O 1.070(2) 0.6712(10) -0.0451(11) 0.076(11) Uiso 0.128(2) 1 d PDU B 2
O3' O 0.9830(19) 0.7612(6) -0.0520(7) 0.051(6) Uiso 0.128(2) 1 d PDU B 2
C09' C 0.8316(16) 0.6834(9) -0.0659(9) 0.078(8) Uiso 0.128(2) 1 d PDU B 2
F1' F 0.7355(19) 0.7143(9) -0.0892(9) 0.085(8) Uiso 0.128(2) 1 d PDU B 2
F2' F 0.798(3) 0.6349(10) -0.0862(12) 0.158(13) Uiso 0.128(2) 1 d PDU B 2
F3' F 0.830(3) 0.6772(14) -0.0167(9) 0.122(10) Uiso 0.128(2) 1 d PDU B 2
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_publ_flag
C11 Pd1 P1 87.96(8) y
C11 Pd1 Br2 91.61(8) y
P1 Pd1 Br2 178.86(2) y
C11 Pd1 Br1 178.34(8) y
P1 Pd1 Br1 93.39(2) y
Br2 Pd1 Br1 87.022(12) y
C21 Pd2 P2 89.87(8) y
C21 Pd2 Br1 88.83(8) y
P2 Pd2 Br1 169.84(2) y
C21 Pd2 Br2 172.36(8) y
P2 Pd2 Br2 94.84(2) y
Br1 Pd2 Br2 87.578(12) y
C31 Pd3 C31' 29.5(6) ?
C31 Pd3 N1 88.30(11) y
C31' Pd3 N1 90.7(7) ?
C31 Pd3 N2 176.26(12) y
C31' Pd3 N2 154.3(6) ?
N1 Pd3 N2 91.39(9) y
C31 Pd3 P3 88.36(9) y
C31' Pd3 P3 85.1(7) ?
N1 Pd3 P3 175.69(7) y
N2 Pd3 P3 92.12(7) y
Pd2 Br1 Pd1 83.789(12) y
Pd1 Br2 Pd2 83.341(11) y
C41 P1 C51 104.65(14) y
C41 P1 C61 106.33(14) y
C51 P1 C61 106.23(14) y
C41 P1 Pd1 118.59(10) y
C51 P1 Pd1 111.02(10) y
C61 P1 Pd1 109.26(10) y
C81 P2 C91 108.65(14) y
C81 P2 C71 104.34(14) y
C91 P2 C71 105.42(14) y
C81 P2 Pd2 115.74(10) y
C91 P2 Pd2 106.42(10) y
C71 P2 Pd2 115.69(10) y
C121 P3 C101 102.96(14) y
C121 P3 C111 106.54(14) y
C101 P3 C111 108.29(14) y
C121 P3 Pd3 118.99(10) y
C101 P3 Pd3 111.47(10) y
C111 P3 Pd3 108.07(10) y
C17 N1 Pd3 174.7(2) y
C27 N2 Pd3 176.9(3) y
C16 C11 C12 117.3(3) ?
C16 C11 Pd1 120.9(2) ?
C12 C11 Pd1 121.7(2) y
C11 C12 C13 121.7(3) ?
C11 C12 C17 119.2(3) y
C13 C12 C17 119.0(3) ?
C14 C13 C12 119.5(3) ?
C13 C14 C15 119.7(3) ?
C14 C15 C16 121.1(3) ?
C11 C16 C15 120.6(3) ?
N1 C17 C12 178.7(3) y
C26 C21 C22 116.9(3) ?
C26 C21 Pd2 122.9(2) ?
C22 C21 Pd2 120.1(2) y
C23 C22 C21 122.2(3) ?
C23 C22 C27 118.1(3) ?
C21 C22 C27 119.7(3) y
C24 C23 C22 119.7(3) ?
C23 C24 C25 119.4(3) ?
C26 C25 C24 120.7(3) ?
C25 C26 C21 121.0(3) ?
N2 C27 C22 177.4(3) y
C32 C31 C36 118.0(4) ?
C32 C31 Pd3 119.4(2) ?
C36 C31 Pd3 122.4(3) ?
C31 C32 C33 120.9(3) ?
C31 C32 C37 118.9(3) ?
C33 C32 C37 120.1(3) ?
C34 C33 C32 119.3(4) ?
C33 C34 C35 120.4(3) ?
C34 C35 C36 120.7(4) ?
C35 C36 C31 120.6(4) ?
N3 C37 C32 178.2(5) ?
C32' C31' C36' 119.9(18) ?
C32' C31' Pd3 117.1(14) ?
C36' C31' Pd3 122.9(16) ?
C31' C32' C33' 120.7(17) ?
C31' C32' C37' 120(2) ?
C33' C32' C37' 119(2) ?
C34' C33' C32' 118.3(19) ?
C33' C34' C35' 122(2) ?
C34' C35' C36' 120(2) ?
C35' C36' C31' 119(2) ?
N3' C37' C32' 167(7) ?
C42 C41 C46 119.0(3) ?
C42 C41 P1 121.2(2) ?
C46 C41 P1 119.6(2) ?
C41 C42 C43 120.2(3) ?
C44 C43 C42 119.8(3) ?
C43 C44 C45 120.8(3) ?
C44 C45 C46 119.6(3) ?
C45 C46 C41 120.6(3) ?
C52 C51 C56 119.2(3) ?
C52 C51 P1 118.7(2) ?
C56 C51 P1 122.2(3) ?
C51 C52 C53 120.6(3) ?
C54 C53 C52 120.0(3) ?
C53 C54 C55 120.3(3) ?
C54 C55 C56 120.6(3) ?
C55 C56 C51 119.4(3) ?
C62 C61 C66 119.2(3) ?
C62 C61 P1 121.8(2) ?
C66 C61 P1 118.8(2) ?
C61 C62 C63 119.8(3) ?
C64 C63 C62 121.0(3) ?
C63 C64 C65 119.4(3) ?
C66 C65 C64 120.0(3) ?
C65 C66 C61 120.7(3) ?
C76 C71 C72 118.8(3) ?
C76 C71 P2 118.6(2) ?
C72 C71 P2 122.2(3) ?
C73 C72 C71 119.9(3) ?
C74 C73 C72 120.6(3) ?
C73 C74 C75 119.9(3) ?
C76 C75 C74 119.6(3) ?
C75 C76 C71 121.1(3) ?
C82 C81 C86 118.9(3) ?
C82 C81 P2 121.1(2) ?
C86 C81 P2 120.0(2) ?
C83 C82 C81 120.3(3) ?
C84 C83 C82 120.0(3) ?
C83 C84 C85 120.2(3) ?
C86 C85 C84 120.0(3) ?
C85 C86 C81 120.5(3) ?
C96 C91 C92 119.2(3) ?
C96 C91 P2 124.2(2) ?
C92 C91 P2 116.6(2) ?
C93 C92 C91 120.2(3) ?
C94 C93 C92 119.9(3) ?
C95 C94 C93 119.8(3) ?
C94 C95 C96 120.8(3) ?
C91 C96 C95 120.0(3) ?
C102 C101 C106 118.7(3) ?
C102 C101 P3 120.3(2) ?
C106 C101 P3 121.0(2) ?
C101 C102 C103 120.3(3) ?
C104 C103 C102 120.6(3) ?
C103 C104 C105 119.8(3) ?
C106 C105 C104 120.3(3) ?
C105 C106 C101 120.4(3) ?
C112 C111 C116 119.0(3) ?
C112 C111 P3 123.3(2) ?
C116 C111 P3 117.7(2) ?
C111 C112 C113 119.6(3) ?
C114 C113 C112 120.8(3) ?
C115 C114 C113 119.8(3) ?
C114 C115 C116 120.0(3) ?
C115 C116 C111 120.8(3) ?
C126 C121 C122 119.1(3) ?
C126 C121 P3 118.1(2) ?
C122 C121 P3 122.6(2) ?
C123 C122 C121 119.8(3) ?
C124 C123 C122 120.2(3) ?
C123 C124 C125 120.1(3) ?
C126 C125 C124 120.2(3) ?
C125 C126 C121 120.5(3) ?
O1 S O3 115.7(3) ?
O1 S O2 114.2(3) ?
O3 S O2 114.9(2) ?
O1 S C09 103.8(3) ?
O3 S C09 103.3(2) ?
O2 S C09 102.4(2) ?
F1 C09 F3 106.7(4) ?
F1 C09 F2 106.0(4) ?
F3 C09 F2 104.5(4) ?
F1 C09 S 113.8(4) ?
F3 C09 S 112.7(3) ?
F2 C09 S 112.4(3) ?
O1' S' O2' 114.0(18) ?
O1' S' O3' 116.0(19) ?
O2' S' O3' 114.5(15) ?
O1' S' C09' 101.9(16) ?
O2' S' C09' 105.5(13) ?
O3' S' C09' 102.7(12) ?
F3' C09' F2' 104(2) ?
F3' C09' F1' 112(2) ?
F2' C09' F1' 101.0(19) ?
F3' C09' S' 108.7(18) ?
F2' C09' S' 116.5(19) ?
F1' C09' S' 113.3(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C11 1.993(3) y
Pd1 P1 2.2609(8) y
Pd1 Br2 2.5204(4) y
Pd1 Br1 2.5469(4) y
Pd2 C21 1.983(3) y
Pd2 P2 2.2516(8) y
Pd2 Br1 2.4963(4) y
Pd2 Br2 2.5451(4) y
Pd3 C31 1.992(3) y
Pd3 C31' 2.06(2) ?
Pd3 N1 2.088(2) y
Pd3 N2 2.102(3) y
Pd3 P3 2.2522(8) y
P1 C41 1.821(3) y
P1 C51 1.821(3) y
P1 C61 1.824(3) y
P2 C81 1.806(3) y
P2 C91 1.814(3) y
P2 C71 1.829(3) y
P3 C121 1.812(3) y
P3 C101 1.815(3) y
P3 C111 1.816(3) y
N1 C17 1.144(3) y
N2 C27 1.141(4) y
C11 C16 1.393(4) ?
C11 C12 1.398(4) y
C12 C13 1.406(4) ?
C12 C17 1.434(4) y
C13 C14 1.371(4) ?
C14 C15 1.378(4) ?
C15 C16 1.395(4) ?
C21 C26 1.395(4) ?
C21 C22 1.400(4) y
C22 C23 1.395(4) ?
C22 C27 1.444(4) y
C23 C24 1.368(4) ?
C24 C25 1.392(4) ?
C25 C26 1.388(4) ?
C31 C32 1.393(4) ?
C31 C36 1.401(6) ?
C32 C33 1.412(5) ?
C32 C37 1.436(5) ?
C33 C34 1.369(6) ?
C34 C35 1.379(5) ?
C35 C36 1.381(7) ?
C37 N3 1.139(5) ?
C31' C32' 1.373(17) ?
C31' C36' 1.404(18) ?
C32' C33' 1.420(17) ?
C32' C37' 1.431(17) ?
C33' C34' 1.367(19) ?
C34' C35' 1.379(18) ?
C35' C36' 1.390(19) ?
C37' N3' 1.132(18) ?
C41 C42 1.385(4) ?
C41 C46 1.388(4) ?
C42 C43 1.396(4) ?
C43 C44 1.369(5) ?
C44 C45 1.370(5) ?
C45 C46 1.387(4) ?
C51 C52 1.386(4) ?
C51 C56 1.394(4) ?
C52 C53 1.388(4) ?
C53 C54 1.365(5) ?
C54 C55 1.374(5) ?
C55 C56 1.393(5) ?
C61 C62 1.382(4) ?
C61 C66 1.398(4) ?
C62 C63 1.384(5) ?
C63 C64 1.376(5) ?
C64 C65 1.392(5) ?
C65 C66 1.370(4) ?
C71 C76 1.387(4) ?
C71 C72 1.390(4) ?
C72 C73 1.386(5) ?
C73 C74 1.371(5) ?
C74 C75 1.385(5) ?
C75 C76 1.374(4) ?
C81 C82 1.393(4) ?
C81 C86 1.396(4) ?
C82 C83 1.387(4) ?
C83 C84 1.376(5) ?
C84 C85 1.387(5) ?
C85 C86 1.374(4) ?
C91 C96 1.370(4) ?
C91 C92 1.403(4) ?
C92 C93 1.383(4) ?
C93 C94 1.381(5) ?
C94 C95 1.370(5) ?
C95 C96 1.391(4) ?
C101 C102 1.392(4) ?
C101 C106 1.399(4) ?
C102 C103 1.395(4) ?
C103 C104 1.371(5) ?
C104 C105 1.387(5) ?
C105 C106 1.386(4) ?
C111 C112 1.377(4) ?
C111 C116 1.397(4) ?
C112 C113 1.386(5) ?
C113 C114 1.383(5) ?
C114 C115 1.365(5) ?
C115 C116 1.378(4) ?
C121 C126 1.393(4) ?
C121 C122 1.395(4) ?
C122 C123 1.385(4) ?
C123 C124 1.374(5) ?
C124 C125 1.382(5) ?
C125 C126 1.370(4) ?
S O1 1.424(4) ?
S O3 1.427(3) ?
S O2 1.439(3) ?
S C09 1.775(5) ?
C09 F1 1.334(5) ?
C09 F3 1.344(5) ?
C09 F2 1.357(5) ?
S' O1' 1.422(13) ?
S' O2' 1.433(13) ?
S' O3' 1.442(12) ?
S' C09' 1.764(16) ?
C09' F3' 1.334(14) ?
C09' F2' 1.343(14) ?
C09' F1' 1.351(14) ?
