#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/58/1515891.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_1515891
loop_
_publ_author_name
'Eastoe, Julian'
'Fairlamb, Ian J. S.'
'Fernández-Hernández, Jesús M.'
'Filali, Emane'
'Jeffery, John C.'
'Lloyd-Jones, Guy C.'
'Martorell, Aina'
'Meadowcroft, Antony'
'Norrby, Per-Ola'
'Riis-Johannessen, Thomas'
'Sale, David A.'
'Tomlin, Paula M.'
_publ_section_title
;
 Interrogation of a dynamic multi-catalyst ensemble in asymmetric
 catalysis
;
_journal_name_full               'Faraday Discussions'
_journal_page_first              27
_journal_paper_doi               10.1039/b910022a
_journal_volume                  145
_journal_year                    2010
_chemical_formula_moiety         '[Pd4(allyl)4(L)4](OTf)4.4.5C2H2Cl4'
_chemical_formula_sum            'C201 H189 Cl18 F12 N8 O20 P8 Pd4 S4'
_chemical_formula_weight         4704.30
_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                 100.67(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.659(13)
_cell_length_b                   23.210(19)
_cell_length_c                   26.022(14)
_cell_measurement_reflns_used    33621
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.781
_cell_measurement_theta_min      5.325
_cell_volume                     12855(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frames each covering 0.3° inω'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66164
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.801394
_exptl_absorpt_correction_T_min  0.585223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4786
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         3.100
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         22372
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2667
_reflns_number_gt                14372
_reflns_number_total             22372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910022a.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1515891
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 0.17227(2) 0.232260(17) 1.029185(17) 0.03855(16) Uani 1 1 d . . .
C181 C 0.2082(4) 0.1497(3) 1.0061(3) 0.067(2) Uani 1 1 d . . .
H18A H 0.2474 0.1512 0.9918 0.081 Uiso 1 1 calc R . .
H18B H 0.2062 0.1167 1.0299 0.081 Uiso 1 1 calc R . .
C182 C 0.1504(4) 0.1640(3) 0.9702(3) 0.067(2) Uani 1 1 d . . .
H182 H 0.1518 0.1727 0.9328 0.081 Uiso 1 1 calc R . .
C183 C 0.0970(3) 0.1758(3) 0.9893(3) 0.0517(16) Uani 1 1 d . . .
H18C H 0.0824 0.1454 1.0109 0.062 Uiso 1 1 calc R . .
H18D H 0.0625 0.1948 0.9649 0.062 Uiso 1 1 calc R . .
P11 P 0.27399(8) 0.26783(6) 1.05656(6) 0.0415(4) Uani 1 1 d . . .
C111 C 0.2983(3) 0.2625(3) 1.1273(3) 0.0519(16) Uani 1 1 d . . .
C112 C 0.3469(3) 0.2946(3) 1.1562(3) 0.0569(17) Uani 1 1 d . . .
H112 H 0.3690 0.3216 1.1389 0.068 Uiso 1 1 calc R . .
C113 C 0.3632(4) 0.2877(4) 1.2097(3) 0.0648(19) Uani 1 1 d . . .
H113 H 0.3963 0.3101 1.2290 0.078 Uiso 1 1 calc R . .
C114 C 0.3321(4) 0.2488(4) 1.2351(3) 0.071(2) Uani 1 1 d . . .
H114 H 0.3432 0.2445 1.2720 0.086 Uiso 1 1 calc R . .
C115 C 0.2838(4) 0.2156(4) 1.2066(3) 0.070(2) Uani 1 1 d . . .
H115 H 0.2625 0.1882 1.2240 0.084 Uiso 1 1 calc R . .
C116 C 0.2671(3) 0.2224(3) 1.1532(3) 0.0518(16) Uani 1 1 d . . .
H116 H 0.2343 0.1996 1.1340 0.062 Uiso 1 1 calc R . .
C121 C 0.2940(3) 0.3423(3) 1.0411(2) 0.0498(15) Uani 1 1 d . . .
C122 C 0.2464(3) 0.3834(2) 1.0346(3) 0.0508(16) Uani 1 1 d . . .
H122 H 0.2056 0.3734 1.0402 0.061 Uiso 1 1 calc R . .
C123 C 0.2589(4) 0.4397(3) 1.0198(3) 0.0653(19) Uani 1 1 d . . .
H123 H 0.2257 0.4670 1.0129 0.078 Uiso 1 1 calc R . .
C124 C 0.3177(5) 0.4554(3) 1.0153(3) 0.075(2) Uani 1 1 d . . .
H124 H 0.3263 0.4941 1.0071 0.090 Uiso 1 1 calc R . .
C125 C 0.3654(4) 0.4146(4) 1.0225(3) 0.074(2) Uani 1 1 d . . .
H125 H 0.4067 0.4254 1.0188 0.089 Uiso 1 1 calc R . .
C126 C 0.3529(4) 0.3576(3) 1.0354(3) 0.066(2) Uani 1 1 d . . .
H126 H 0.3856 0.3297 1.0401 0.079 Uiso 1 1 calc R . .
C131 C 0.3356(3) 0.2262(3) 1.0316(3) 0.0521(16) Uani 1 1 d . . .
C132 C 0.3758(4) 0.1924(4) 1.0664(3) 0.074(2) Uani 1 1 d . . .
H132 H 0.3718 0.1917 1.1022 0.089 Uiso 1 1 calc R . .
C133 C 0.4213(5) 0.1596(5) 1.0502(4) 0.101(4) Uani 1 1 d . . .
H133 H 0.4497 0.1372 1.0744 0.121 Uiso 1 1 calc R . .
C134 C 0.4246(5) 0.1601(5) 0.9983(4) 0.112(4) Uani 1 1 d . . .
H134 H 0.4543 0.1360 0.9861 0.134 Uiso 1 1 calc R . .
C135 C 0.3865(5) 0.1943(4) 0.9636(3) 0.084(3) Uani 1 1 d . . .
H135 H 0.3914 0.1952 0.9280 0.100 Uiso 1 1 calc R . .
C136 C 0.3409(4) 0.2277(3) 0.9796(3) 0.0554(17) Uani 1 1 d . . .
C137 C 0.2967(4) 0.2624(3) 0.9401(3) 0.0522(16) Uani 1 1 d . . .
O137 O 0.2424(2) 0.27013(17) 0.94687(17) 0.0512(11) Uani 1 1 d . . .
N138 N 0.3190(3) 0.2836(2) 0.9001(2) 0.0504(13) Uani 1 1 d . . .
H138 H 0.3590 0.2782 0.8994 0.061 Uiso 1 1 calc R . .
C141 C 0.2814(3) 0.3155(2) 0.8568(2) 0.0463(14) Uani 1 1 d . . .
H141 H 0.3100 0.3262 0.8323 0.056 Uiso 1 1 calc R . .
C142 C 0.2538(3) 0.3718(2) 0.8741(3) 0.0525(16) Uani 1 1 d . . .
H14A H 0.2253 0.3628 0.8986 0.063 Uiso 1 1 calc R . .
H14B H 0.2883 0.3962 0.8928 0.063 Uiso 1 1 calc R . .
C143 C 0.2180(4) 0.4049(3) 0.8277(3) 0.0635(19) Uani 1 1 d . . .
H14C H 0.1993 0.4399 0.8402 0.076 Uiso 1 1 calc R . .
H14D H 0.2473 0.4171 0.8047 0.076 Uiso 1 1 calc R . .
C144 C 0.1667(4) 0.3677(3) 0.7972(3) 0.067(2) Uani 1 1 d . . .
H14E H 0.1347 0.3600 0.8190 0.080 Uiso 1 1 calc R . .
H14F H 0.1459 0.3890 0.7658 0.080 Uiso 1 1 calc R . .
C145 C 0.1908(3) 0.3110(3) 0.7805(3) 0.0549(16) Uani 1 1 d . . .
H14G H 0.1548 0.2871 0.7637 0.066 Uiso 1 1 calc R . .
H14H H 0.2176 0.3183 0.7542 0.066 Uiso 1 1 calc R . .
C146 C 0.2278(3) 0.2788(2) 0.8256(2) 0.0447(14) Uani 1 1 d . . .
H146 H 0.1987 0.2676 0.8496 0.054 Uiso 1 1 calc R . .
N147 N 0.2552(3) 0.2259(2) 0.8079(2) 0.0475(13) Uani 1 1 d . . .
H147 H 0.2851 0.2294 0.7894 0.057 Uiso 1 1 calc R . .
C148 C 0.2370(3) 0.1729(2) 0.8185(3) 0.0450(14) Uani 1 1 d . . .
O148 O 0.1979(2) 0.16285(17) 0.84600(19) 0.0528(11) Uani 1 1 d . . .
C151 C 0.2680(3) 0.1248(2) 0.7952(2) 0.0413(13) Uani 1 1 d . . .
C152 C 0.3334(3) 0.1236(3) 0.8031(3) 0.0598(18) Uani 1 1 d . . .
H152 H 0.3571 0.1540 0.8216 0.072 Uiso 1 1 calc R . .
C153 C 0.3634(4) 0.0785(3) 0.7840(4) 0.076(2) Uani 1 1 d . . .
H153 H 0.4080 0.0776 0.7897 0.091 Uiso 1 1 calc R . .
C154 C 0.3296(4) 0.0351(3) 0.7569(3) 0.068(2) Uani 1 1 d . . .
H154 H 0.3510 0.0042 0.7438 0.082 Uiso 1 1 calc R . .
C155 C 0.2661(3) 0.0352(3) 0.7484(3) 0.0578(18) Uani 1 1 d . . .
H155 H 0.2439 0.0039 0.7299 0.069 Uiso 1 1 calc R . .
C156 C 0.2316(3) 0.0803(2) 0.7661(2) 0.0426(13) Uani 1 1 d . . .
P12 P 0.14699(7) 0.07933(6) 0.75618(6) 0.0382(3) Uani 1 1 d . A .
C161 C 0.1255(3) 0.1464(2) 0.7211(2) 0.0391(13) Uani 1 1 d . . .
C162 C 0.1657(4) 0.1713(3) 0.6904(3) 0.0547(16) Uani 1 1 d . . .
H162 H 0.2056 0.1548 0.6898 0.066 Uiso 1 1 calc R . .
C163 C 0.1466(4) 0.2198(3) 0.6615(3) 0.0606(18) Uani 1 1 d . . .
H163 H 0.1740 0.2372 0.6414 0.073 Uiso 1 1 calc R . .
C164 C 0.0884(4) 0.2433(3) 0.6612(3) 0.071(2) Uani 1 1 d . . .
H164 H 0.0755 0.2761 0.6401 0.085 Uiso 1 1 calc R . .
C165 C 0.0493(4) 0.2205(3) 0.6904(3) 0.0638(19) Uani 1 1 d . . .
H165 H 0.0096 0.2377 0.6906 0.077 Uiso 1 1 calc R . .
C166 C 0.0677(3) 0.1715(3) 0.7204(2) 0.0486(15) Uani 1 1 d . . .
H166 H 0.0398 0.1551 0.7406 0.058 Uiso 1 1 calc R . .
C171 C 0.1251(3) 0.0226(2) 0.7070(2) 0.0399(13) Uani 1 1 d . . .
C172 C 0.1074(3) -0.0306(3) 0.7228(3) 0.0515(16) Uani 1 1 d . . .
H172 H 0.1055 -0.0367 0.7586 0.062 Uiso 1 1 calc R . .
C173 C 0.0923(4) -0.0749(3) 0.6876(3) 0.0640(19) Uani 1 1 d . . .
H173 H 0.0805 -0.1114 0.6991 0.077 Uiso 1 1 calc R . .
C174 C 0.0944(4) -0.0660(3) 0.6346(3) 0.068(2) Uani 1 1 d . . .
H174 H 0.0837 -0.0964 0.6101 0.082 Uiso 1 1 calc R . .
C175 C 0.1119(4) -0.0134(4) 0.6185(3) 0.071(2) Uani 1 1 d . . .
H175 H 0.1139 -0.0078 0.5826 0.085 Uiso 1 1 calc R . .
C176 C 0.1266(4) 0.0316(3) 0.6532(3) 0.0609(18) Uani 1 1 d . . .
H176 H 0.1377 0.0682 0.6412 0.073 Uiso 1 1 calc R . .
Pd2 Pd 0.11100(2) 0.052648(17) 0.832186(17) 0.03643(15) Uani 1 1 d . . .
C281 C 0.2035(10) 0.0195(9) 0.8682(9) 0.061(8) Uiso 0.57(2) 1 d P A 1
H28A H 0.2258 -0.0039 0.8456 0.074 Uiso 0.57(2) 1 calc PR A 1
H28B H 0.2313 0.0462 0.8915 0.074 Uiso 0.57(2) 1 calc PR A 1
C282 C 0.1562(7) -0.0094(6) 0.8904(5) 0.069(5) Uani 0.57(2) 1 d P A 1
H282 H 0.1493 -0.0511 0.8817 0.082 Uiso 0.57(2) 1 calc PR A 1
C283 C 0.1134(12) 0.0163(10) 0.9087(9) 0.052(8) Uiso 0.57(2) 1 d P A 1
H28C H 0.1276 0.0424 0.9387 0.062 Uiso 0.57(2) 1 calc PR A 1
H28D H 0.0767 -0.0074 0.9129 0.062 Uiso 0.57(2) 1 calc PR A 1
C284 C 0.2014(9) 0.0104(10) 0.8612(8) 0.032(6) Uiso 0.43(2) 1 d P A 2
H28E H 0.2029 -0.0319 0.8564 0.039 Uiso 0.43(2) 1 calc PR A 2
H28F H 0.2395 0.0305 0.8546 0.039 Uiso 0.43(2) 1 calc PR A 2
C285 C 0.1765(7) 0.0294(6) 0.9025(6) 0.043(5) Uani 0.43(2) 1 d P A 2
H285 H 0.1994 0.0634 0.9203 0.051 Uiso 0.43(2) 1 calc PR A 2
C286 C 0.1190(14) 0.0230(12) 0.9138(11) 0.042(9) Uiso 0.43(2) 1 d P A 2
H28G H 0.1067 0.0509 0.9389 0.050 Uiso 0.43(2) 1 calc PR A 2
H28H H 0.1052 -0.0169 0.9189 0.050 Uiso 0.43(2) 1 calc PR A 2
P21 P 0.00560(7) 0.07722(6) 0.82616(6) 0.0365(3) Uani 1 1 d . A .
C211 C -0.0030(3) 0.1545(2) 0.8401(2) 0.0370(12) Uani 1 1 d . . .
C212 C 0.0516(3) 0.1873(2) 0.8464(2) 0.0433(14) Uani 1 1 d . A .
H212 H 0.0903 0.1698 0.8429 0.052 Uiso 1 1 calc R . .
C213 C 0.0497(4) 0.2459(3) 0.8577(3) 0.0562(17) Uani 1 1 d . . .
H213 H 0.0868 0.2686 0.8621 0.067 Uiso 1 1 calc R A .
C214 C -0.0077(4) 0.2706(3) 0.8624(3) 0.0599(19) Uani 1 1 d . A .
H214 H -0.0097 0.3107 0.8692 0.072 Uiso 1 1 calc R . .
C215 C -0.0620(3) 0.2378(3) 0.8574(3) 0.0560(18) Uani 1 1 d . . .
H215 H -0.1004 0.2548 0.8621 0.067 Uiso 1 1 calc R A .
C216 C -0.0594(3) 0.1790(3) 0.8453(2) 0.0483(15) Uani 1 1 d . A .
H216 H -0.0964 0.1562 0.8408 0.058 Uiso 1 1 calc R . .
C221 C -0.0518(3) 0.0638(2) 0.7668(2) 0.0369(12) Uani 1 1 d . . .
C222 C -0.1160(3) 0.0616(3) 0.7672(3) 0.0501(15) Uani 1 1 d . A .
H222 H -0.1314 0.0646 0.7989 0.060 Uiso 1 1 calc R . .
C223 C -0.1578(3) 0.0546(3) 0.7184(3) 0.0576(17) Uani 1 1 d . . .
H223 H -0.2018 0.0534 0.7180 0.069 Uiso 1 1 calc R A .
C224 C -0.1375(3) 0.0496(3) 0.6736(3) 0.0521(16) Uani 1 1 d . A .
H224 H -0.1668 0.0446 0.6419 0.063 Uiso 1 1 calc R . .
C225 C -0.0744(3) 0.0517(3) 0.6729(3) 0.0511(16) Uani 1 1 d . . .
H225 H -0.0601 0.0485 0.6407 0.061 Uiso 1 1 calc R A .
C226 C -0.0315(3) 0.0584(3) 0.7189(3) 0.0486(15) Uani 1 1 d . A .
H226 H 0.0121 0.0594 0.7180 0.058 Uiso 1 1 calc R . .
C231 C -0.0314(3) 0.0417(3) 0.8763(2) 0.0425(14) Uani 1 1 d . . .
C232 C -0.0391(3) 0.0706(3) 0.9214(2) 0.0521(16) Uani 1 1 d . A .
H232 H -0.0250 0.1092 0.9269 0.063 Uiso 1 1 calc R . .
C233 C -0.0676(4) 0.0425(3) 0.9589(3) 0.066(2) Uani 1 1 d . . .
H233 H -0.0733 0.0628 0.9894 0.080 Uiso 1 1 calc R A .
C234 C -0.0869(4) -0.0123(3) 0.9521(3) 0.070(2) Uani 1 1 d . A .
H234 H -0.1047 -0.0307 0.9786 0.084 Uiso 1 1 calc R . .
C235 C -0.0815(4) -0.0422(3) 0.9078(3) 0.0573(18) Uani 1 1 d . . .
H235 H -0.0980 -0.0801 0.9025 0.069 Uiso 1 1 calc R A .
C236 C -0.0512(3) -0.0167(3) 0.8700(2) 0.0440(14) Uani 1 1 d . A .
C237 C -0.0352(3) -0.0513(2) 0.8262(2) 0.0445(14) Uani 1 1 d . . .
O237 O 0.0162(2) -0.04736(19) 0.8133(2) 0.0563(12) Uani 1 1 d . A .
N238 N -0.0800(3) -0.0871(2) 0.8021(2) 0.0521(13) Uani 1 1 d . A .
H238 H -0.1167 -0.0867 0.8119 0.062 Uiso 1 1 calc R . .
C241 C -0.0709(3) -0.1270(3) 0.7603(3) 0.0540(16) Uani 1 1 d . . .
H241 H -0.0264 -0.1234 0.7551 0.065 Uiso 1 1 calc R A .
C242 C -0.1136(4) -0.1118(4) 0.7095(3) 0.071(2) Uani 1 1 d . A .
H24A H -0.1057 -0.0717 0.6997 0.085 Uiso 1 1 calc R . .
H24B H -0.1580 -0.1148 0.7137 0.085 Uiso 1 1 calc R . .
C243 C -0.1016(5) -0.1527(4) 0.6666(3) 0.092(3) Uani 1 1 d . . .
H24C H -0.0582 -0.1472 0.6607 0.110 Uiso 1 1 calc R A .
H24D H -0.1308 -0.1434 0.6337 0.110 Uiso 1 1 calc R . .
C244 C -0.1106(5) -0.2157(4) 0.6809(3) 0.079(2) Uani 1 1 d . A .
H24E H -0.1552 -0.2226 0.6829 0.095 Uiso 1 1 calc R . .
H24F H -0.0996 -0.2411 0.6534 0.095 Uiso 1 1 calc R . .
C245 C -0.0695(5) -0.2300(3) 0.7330(3) 0.073(2) Uani 1 1 d . . .
H24G H -0.0248 -0.2279 0.7295 0.087 Uiso 1 1 calc R A .
H24H H -0.0783 -0.2700 0.7429 0.087 Uiso 1 1 calc R . .
C246 C -0.0811(3) -0.1883(3) 0.7765(2) 0.0522(16) Uani 1 1 d . A .
H246 H -0.1257 -0.1925 0.7811 0.063 Uiso 1 1 calc R . .
N247 N -0.0401(3) -0.2037(2) 0.8254(2) 0.0486(12) Uani 1 1 d . . .
H247 H -0.0011 -0.2135 0.8243 0.058 Uiso 1 1 calc R A .
C248 C -0.0581(3) -0.2037(2) 0.8721(2) 0.0457(14) Uani 1 1 d . A .
O248 O -0.1112(2) -0.19113(19) 0.87781(18) 0.0546(11) Uani 1 1 d . . .
C251 C -0.0095(3) -0.2209(3) 0.9183(2) 0.0452(14) Uani 1 1 d . . .
C252 C 0.0485(3) -0.1942(3) 0.9267(3) 0.0621(19) Uani 1 1 d . A .
H252 H 0.0571 -0.1665 0.9021 0.075 Uiso 1 1 calc R . .
C253 C 0.0947(4) -0.2064(4) 0.9701(3) 0.076(2) Uani 1 1 d . . .
H253 H 0.1338 -0.1868 0.9759 0.092 Uiso 1 1 calc R A .
C254 C 0.0815(4) -0.2485(4) 1.0045(3) 0.077(2) Uani 1 1 d . A .
H254 H 0.1126 -0.2583 1.0339 0.092 Uiso 1 1 calc R . .
C255 C 0.0247(4) -0.2759(3) 0.9969(3) 0.0632(19) Uani 1 1 d . . .
H255 H 0.0169 -0.3047 1.0208 0.076 Uiso 1 1 calc R A .
C256 C -0.0220(3) -0.2619(3) 0.9538(2) 0.0500(15) Uani 1 1 d . A .
P22 P -0.09907(8) -0.29625(6) 0.94719(6) 0.0413(4) Uani 1 1 d . . .
C261 C -0.1098(3) -0.3279(3) 0.8814(3) 0.0472(14) Uani 1 1 d . A .
C262 C -0.0583(4) -0.3449(3) 0.8600(3) 0.065(2) Uani 1 1 d . . .
H262 H -0.0169 -0.3384 0.8786 0.078 Uiso 1 1 calc R A .
C263 C -0.0679(4) -0.3712(3) 0.8113(3) 0.067(2) Uani 1 1 d . A .
H263 H -0.0329 -0.3840 0.7971 0.081 Uiso 1 1 calc R . .
C264 C -0.1272(4) -0.3788(4) 0.7836(3) 0.073(2) Uani 1 1 d . . .
H264 H -0.1338 -0.3957 0.7498 0.088 Uiso 1 1 calc R A .
C265 C -0.1772(4) -0.3618(3) 0.8052(3) 0.072(2) Uani 1 1 d . A .
H265 H -0.2187 -0.3678 0.7865 0.086 Uiso 1 1 calc R . .
C266 C -0.1681(3) -0.3363(3) 0.8538(3) 0.0546(16) Uani 1 1 d . . .
H266 H -0.2034 -0.3244 0.8681 0.066 Uiso 1 1 calc R A .
C271 C -0.0860(3) -0.3579(3) 0.9914(2) 0.0504(15) Uani 1 1 d . A .
C272 C -0.1002(3) -0.3537(3) 1.0394(3) 0.0526(16) Uani 1 1 d . . .
H272 H -0.1147 -0.3179 1.0504 0.063 Uiso 1 1 calc R A .
C273 C -0.0942(5) -0.4010(3) 1.0736(3) 0.075(2) Uani 1 1 d . A .
H273 H -0.1018 -0.3962 1.1082 0.089 Uiso 1 1 calc R . .
C274 C -0.0778(5) -0.4530(3) 1.0578(4) 0.082(3) Uani 1 1 d . . .
H274 H -0.0729 -0.4848 1.0811 0.099 Uiso 1 1 calc R A .
C275 C -0.0683(5) -0.4596(3) 1.0077(4) 0.085(3) Uani 1 1 d . A .
H275 H -0.0593 -0.4968 0.9958 0.102 Uiso 1 1 calc R . .
C276 C -0.0714(4) -0.4137(3) 0.9746(3) 0.073(2) Uani 1 1 d . . .
H276 H -0.0638 -0.4191 0.9401 0.088 Uiso 1 1 calc R A .
C1A C 0.6644(6) 0.6726(4) 0.3243(5) 0.093(3) Uani 1 1 d . . .
F1A F 0.7025(3) 0.6455(2) 0.2989(3) 0.143(3) Uani 1 1 d . . .
F2A F 0.6161(3) 0.63460(19) 0.3244(3) 0.112(2) Uani 1 1 d . . .
F3A F 0.6885(4) 0.6814(3) 0.3720(3) 0.135(2) Uani 1 1 d . . .
S1A S 0.63314(12) 0.73813(8) 0.29168(9) 0.0749(6) Uani 1 1 d . . .
O1A O 0.6066(5) 0.7205(4) 0.2398(3) 0.143(4) Uani 1 1 d . . .
O2A O 0.6857(3) 0.7728(3) 0.2927(4) 0.112(3) Uani 1 1 d . . .
O3A O 0.5884(3) 0.7575(2) 0.3210(2) 0.0734(15) Uani 1 1 d . . .
C1B C 0.2839(8) 0.0498(6) 0.1327(6) 0.135(6) Uani 1 1 d . . .
F1B F 0.3314(4) 0.0111(5) 0.1253(4) 0.168(3) Uani 1 1 d . . .
F2B F 0.3066(5) 0.0974(4) 0.1285(4) 0.184(4) Uani 1 1 d . . .
F3B F 0.2407(5) 0.0398(6) 0.0942(4) 0.211(5) Uani 1 1 d . . .
S1B S 0.26398(14) 0.03669(15) 0.19533(13) 0.1093(9) Uani 1 1 d . . .
O1B O 0.3210(4) 0.0520(5) 0.2308(4) 0.158(4) Uani 1 1 d . . .
O2B O 0.2450(6) -0.0269(4) 0.1904(5) 0.186(5) Uani 1 1 d . . .
O3B O 0.2138(4) 0.0749(4) 0.1954(5) 0.164(5) Uani 1 1 d . . .
C1C C 0.9662(6) 0.4646(5) 0.7426(5) 0.111(3) Uani 1 1 d U . .
H3 H 0.9264 0.4650 0.7569 0.133 Uiso 1 1 calc R . .
Cl1C Cl 1.0248(2) 0.4658(2) 0.79558(14) 0.1638(18) Uani 1 1 d U . .
Cl2C Cl 0.96511(17) 0.52814(13) 0.70634(15) 0.1229(10) Uani 1 1 d U . .
C2C C 0.9620(6) 0.4134(6) 0.7088(6) 0.133(4) Uani 1 1 d U . .
H4 H 0.9243 0.4177 0.6803 0.160 Uiso 1 1 calc R . .
Cl3C Cl 1.02734(19) 0.40612(19) 0.68035(16) 0.1505(14) Uani 1 1 d U . .
Cl4C Cl 0.9510(3) 0.3536(2) 0.7462(4) 0.276(4) Uani 1 1 d U . .
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'
Pd Pd -0.9988 1.0072 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C181 Pd1 C183 67.6(3) . .
C181 Pd1 C182 38.7(3) . .
C183 Pd1 C182 36.3(3) . .
C181 Pd1 P22 156.9(2) . 3_557
C183 Pd1 P22 91.33(19) . 3_557
C182 Pd1 P22 125.0(2) . 3_557
C181 Pd1 P11 91.7(2) . .
C183 Pd1 P11 158.43(18) . .
C182 Pd1 P11 122.5(2) . .
P22 Pd1 P11 110.03(7) 3_557 .
C182 C181 Pd1 70.8(4) . .
C183 C182 C181 119.7(7) . .
C183 C182 Pd1 71.8(4) . .
C181 C182 Pd1 70.5(4) . .
C182 C183 Pd1 71.9(4) . .
C111 P11 C121 104.3(3) . .
C111 P11 C131 103.1(3) . .
C121 P11 C131 101.4(3) . .
C111 P11 Pd1 111.4(2) . .
C121 P11 Pd1 120.7(2) . .
C131 P11 Pd1 114.0(2) . .
C112 C111 C116 118.8(6) . .
C112 C111 P11 124.0(5) . .
C116 C111 P11 117.2(5) . .
C113 C112 C111 120.7(7) . .
C114 C113 C112 120.4(7) . .
C113 C114 C115 119.6(7) . .
C116 C115 C114 120.2(7) . .
C115 C116 C111 120.2(7) . .
C126 C121 C122 119.8(6) . .
C126 C121 P11 122.1(6) . .
C122 C121 P11 118.1(5) . .
C121 C122 C123 119.7(7) . .
C124 C123 C122 120.6(8) . .
C123 C124 C125 119.7(7) . .
C124 C125 C126 120.2(8) . .
C121 C126 C125 119.9(8) . .
C136 C131 C132 120.1(6) . .
C136 C131 P11 121.8(5) . .
C132 C131 P11 118.1(5) . .
C133 C132 C131 121.0(7) . .
C134 C133 C132 118.1(8) . .
C135 C134 C133 121.8(8) . .
C134 C135 C136 120.4(7) . .
C131 C136 C135 118.6(7) . .
C131 C136 C137 121.8(6) . .
C135 C136 C137 119.6(6) . .
O137 C137 N138 123.8(7) . .
O137 C137 C136 118.8(6) . .
N138 C137 C136 117.4(6) . .
C137 N138 C141 124.2(6) . .
N138 C141 C142 113.4(5) . .
N138 C141 C146 112.6(5) . .
C142 C141 C146 109.2(5) . .
C143 C142 C141 111.6(6) . .
C144 C143 C142 110.3(5) . .
C145 C144 C143 113.0(7) . .
C146 C145 C144 111.9(6) . .
N147 C146 C145 111.2(5) . .
N147 C146 C141 108.5(5) . .
C145 C146 C141 112.3(5) . .
C148 N147 C146 123.5(5) . .
O148 C148 N147 123.8(5) . .
O148 C148 C151 120.4(5) . .
N147 C148 C151 115.8(5) . .
C152 C151 C156 120.7(5) . .
C152 C151 C148 118.5(5) . .
C156 C151 C148 120.8(5) . .
C153 C152 C151 119.9(6) . .
C154 C153 C152 120.3(7) . .
C155 C154 C153 121.1(7) . .
C154 C155 C156 122.1(6) . .
C155 C156 C151 115.8(6) . .
C155 C156 P12 121.9(5) . .
C151 C156 P12 122.1(4) . .
C156 P12 C161 102.8(3) . .
C156 P12 C171 103.5(3) . .
C161 P12 C171 104.7(3) . .
C156 P12 Pd2 111.8(2) . .
C161 P12 Pd2 123.77(18) . .
C171 P12 Pd2 108.4(2) . .
C166 C161 C162 118.2(6) . .
C166 C161 P12 121.1(4) . .
C162 C161 P12 120.5(5) . .
C163 C162 C161 119.5(7) . .
C164 C163 C162 120.7(7) . .
C165 C164 C163 120.9(7) . .
C164 C165 C166 119.5(8) . .
C161 C166 C165 121.1(6) . .
C172 C171 C176 119.0(6) . .
C172 C171 P12 119.0(5) . .
C176 C171 P12 122.1(5) . .
C173 C172 C171 121.0(6) . .
C172 C173 C174 119.9(7) . .
C175 C174 C173 119.7(7) . .
C174 C175 C176 121.3(7) . .
C175 C176 C171 119.2(7) . .
C283 Pd2 C285 38.9(8) . .
C283 Pd2 C282 34.0(7) . .
C285 Pd2 C282 27.2(5) . .
C283 Pd2 C281 66.6(9) . .
C285 Pd2 C281 31.3(6) . .
C282 Pd2 C281 38.2(7) . .
C283 Pd2 C284 68.9(9) . .
C285 Pd2 C284 36.4(7) . .
C282 Pd2 C284 37.9(7) . .
C281 Pd2 C284 7.3(9) . .
C283 Pd2 C286 5.7(11) . .
C285 Pd2 C286 35.7(9) . .
C282 Pd2 C286 35.2(9) . .
C281 Pd2 C286 64.9(10) . .
C284 Pd2 C286 67.9(9) . .
C283 Pd2 P21 90.8(7) . .
C285 Pd2 P21 126.8(4) . .
C282 Pd2 P21 121.0(4) . .
C281 Pd2 P21 157.3(6) . .
C284 Pd2 P21 158.9(5) . .
C286 Pd2 P21 92.4(8) . .
C283 Pd2 P12 158.5(7) . .
C285 Pd2 P12 120.8(4) . .
C282 Pd2 P12 125.7(4) . .
C281 Pd2 P12 91.9(6) . .
C284 Pd2 P12 89.6(5) . .
C286 Pd2 P12 156.4(8) . .
P21 Pd2 P12 110.73(7) . .
C282 C281 Pd2 70.8(10) . .
C283 C282 C281 124.0(19) . .
C283 C282 Pd2 71.6(12) . .
C281 C282 Pd2 71.0(10) . .
C282 C283 Pd2 74.4(12) . .
C285 C284 Pd2 70.6(10) . .
C286 C285 C284 131(2) . .
C286 C285 Pd2 73.9(13) . .
C284 C285 Pd2 73.0(10) . .
C285 C286 Pd2 70.4(13) . .
C221 P21 C231 101.9(3) . .
C221 P21 C211 104.8(2) . .
C231 P21 C211 102.8(3) . .
C221 P21 Pd2 121.41(19) . .
C231 P21 Pd2 113.0(2) . .
C211 P21 Pd2 110.97(19) . .
C216 C211 C212 120.9(5) . .
C216 C211 P21 123.0(5) . .
C212 C211 P21 116.1(4) . .
C211 C212 C213 120.1(6) . .
C212 C213 C214 118.7(7) . .
C215 C214 C213 121.4(6) . .
C214 C215 C216 119.1(6) . .
C211 C216 C215 119.8(6) . .
C222 C221 C226 118.7(6) . .
C222 C221 P21 121.7(5) . .
C226 C221 P21 119.6(5) . .
C221 C222 C223 118.0(6) . .
C224 C223 C222 122.2(7) . .
C223 C224 C225 120.2(6) . .
C224 C225 C226 120.3(6) . .
C225 C226 C221 120.6(6) . .
C232 C231 C236 118.5(6) . .
C232 C231 P21 121.2(5) . .
C236 C231 P21 120.3(4) . .
C231 C232 C233 120.0(6) . .
C234 C233 C232 120.9(7) . .
C233 C234 C235 121.2(7) . .
C234 C235 C236 119.8(6) . .
C235 C236 C231 119.3(6) . .
C235 C236 C237 120.8(5) . .
C231 C236 C237 119.7(5) . .
O237 C237 N238 122.3(6) . .
O237 C237 C236 121.5(6) . .
N238 C237 C236 116.2(6) . .
C237 N238 C241 123.5(6) . .
N238 C241 C242 110.9(6) . .
N238 C241 C246 109.8(5) . .
C242 C241 C246 111.5(6) . .
C241 C242 C243 109.6(7) . .
C242 C243 C244 111.8(8) . .
C245 C244 C243 110.3(7) . .
C244 C245 C246 111.8(7) . .
N247 C246 C241 112.2(5) . .
N247 C246 C245 109.4(6) . .
C241 C246 C245 109.4(6) . .
C248 N247 C246 124.0(6) . .
O248 C248 N247 123.2(6) . .
O248 C248 C251 120.2(6) . .
N247 C248 C251 116.6(6) . .
C252 C251 C256 119.1(6) . .
C252 C251 C248 119.4(6) . .
C256 C251 C248 121.5(6) . .
C251 C252 C253 122.2(7) . .
C254 C253 C252 117.6(7) . .
C255 C254 C253 121.4(8) . .
C254 C255 C256 120.3(7) . .
C251 C256 C255 119.4(6) . .
C251 C256 P22 121.5(5) . .
C255 C256 P22 119.0(5) . .
C271 P22 C256 104.5(3) . .
C271 P22 C261 104.6(3) . .
C256 P22 C261 102.6(3) . .
C271 P22 Pd1 111.5(2) . 3_557
C256 P22 Pd1 110.5(2) . 3_557
C261 P22 Pd1 121.6(2) . 3_557
C266 C261 C262 119.1(6) . .
C266 C261 P22 119.9(5) . .
C262 C261 P22 121.0(5) . .
C263 C262 C261 119.7(7) . .
C264 C263 C262 120.5(7) . .
C263 C264 C265 119.0(7) . .
C264 C265 C266 120.8(8) . .
C261 C266 C265 120.9(7) . .
C272 C271 C276 117.0(6) . .
C272 C271 P22 119.6(5) . .
C276 C271 P22 122.6(5) . .
C271 C272 C273 121.5(6) . .
C274 C273 C272 120.3(7) . .
C273 C274 C275 119.3(7) . .
C276 C275 C274 121.1(7) . .
C275 C276 C271 120.3(7) . .
F3A C1A F1A 112.9(12) . .
F3A C1A F2A 106.1(8) . .
F1A C1A F2A 104.1(8) . .
F3A C1A S1A 111.9(7) . .
F1A C1A S1A 112.5(7) . .
F2A C1A S1A 108.7(8) . .
O2A S1A O3A 116.6(4) . .
O2A S1A O1A 111.7(6) . .
O3A S1A O1A 113.9(5) . .
O2A S1A C1A 104.0(5) . .
O3A S1A C1A 104.3(4) . .
O1A S1A C1A 104.7(5) . .
F2B C1B F3B 110.4(13) . .
F2B C1B F1B 104.4(15) . .
F3B C1B F1B 103.2(14) . .
F2B C1B S1B 113.8(12) . .
F3B C1B S1B 115.2(13) . .
F1B C1B S1B 108.7(9) . .
O3B S1B O1B 114.6(6) . .
O3B S1B O2B 114.4(6) . .
O1B S1B O2B 118.4(8) . .
O3B S1B C1B 102.2(8) . .
O1B S1B C1B 102.6(7) . .
O2B S1B C1B 101.2(6) . .
C2C C1C Cl1C 117.0(9) . .
C2C C1C Cl2C 111.3(10) . .
Cl1C C1C Cl2C 111.1(7) . .
C1C C2C Cl3C 111.8(9) . .
C1C C2C Cl4C 108.0(11) . .
Cl3C C2C Cl4C 111.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C181 2.192(7) .
Pd1 C183 2.195(6) .
Pd1 C182 2.196(7) .
Pd1 P22 2.3363(19) 3_557
Pd1 P11 2.337(2) .
C181 C182 1.455(11) .
C182 C183 1.368(10) .
P11 C111 1.822(7) .
P11 C121 1.845(7) .
P11 C131 1.859(6) .
C111 C112 1.390(10) .
C111 C116 1.397(9) .
C112 C113 1.381(10) .
C113 C114 1.369(11) .
C114 C115 1.397(11) .
C115 C116 1.377(10) .
C121 C126 1.359(10) .
C121 C122 1.392(9) .
C122 C123 1.402(10) .
C123 C124 1.350(12) .
C124 C125 1.388(13) .
C125 C126 1.405(11) .
C131 C136 1.377(9) .
C131 C132 1.381(10) .
C132 C133 1.372(11) .
C133 C134 1.367(13) .
C134 C135 1.360(12) .
C135 C136 1.380(10) .
C136 C137 1.504(10) .
C137 O137 1.235(8) .
C137 N138 1.319(8) .
N138 C141 1.462(8) .
C141 C142 1.537(8) .
C141 C146 1.544(9) .
C142 C143 1.517(10) .
C143 C144 1.513(11) .
C144 C145 1.508(9) .
C145 C146 1.493(9) .
C146 N147 1.474(7) .
N147 C148 1.335(7) .
C148 O148 1.227(7) .
C148 C151 1.489(8) .
C151 C152 1.392(9) .
C151 C156 1.428(8) .
C152 C153 1.374(10) .
C153 C154 1.363(11) .
C154 C155 1.353(10) .
C155 C156 1.411(9) .
C156 P12 1.803(6) .
P12 C161 1.820(6) .
P12 C171 1.835(6) .
P12 Pd2 2.3395(19) .
C161 C166 1.378(9) .
C161 C162 1.410(8) .
C162 C163 1.374(10) .
C163 C164 1.372(11) .
C164 C165 1.346(11) .
C165 C166 1.395(9) .
C171 C172 1.378(8) .
C171 C176 1.423(9) .
C172 C173 1.377(9) .
C173 C174 1.402(11) .
C174 C175 1.366(11) .
C175 C176 1.380(10) .
Pd2 C283 2.15(2) .
Pd2 C285 2.166(14) .
Pd2 C282 2.186(11) .
Pd2 C281 2.19(2) .
Pd2 C284 2.20(2) .
Pd2 C286 2.21(3) .
Pd2 P21 2.330(2) .
C281 C282 1.43(3) .
C282 C283 1.27(3) .
C284 C285 1.36(3) .
C285 C286 1.34(3) .
P21 C221 1.821(6) .
P21 C231 1.846(6) .
P21 C211 1.846(5) .
C211 C216 1.377(8) .
C211 C212 1.391(8) .
C212 C213 1.393(8) .
C213 C214 1.396(10) .
C214 C215 1.386(11) .
C215 C216 1.403(9) .
C221 C222 1.393(9) .
C221 C226 1.401(8) .
C222 C223 1.426(10) .
C223 C224 1.324(10) .
C224 C225 1.372(10) .
C225 C226 1.380(9) .
C231 C232 1.387(9) .
C231 C236 1.422(8) .
C232 C233 1.408(10) .
C233 C234 1.341(10) .
C234 C235 1.371(10) .
C235 C236 1.411(8) .
C236 C237 1.487(9) .
C237 O237 1.225(8) .
C237 N238 1.341(8) .
N238 C241 1.470(8) .
C241 C242 1.507(11) .
C241 C246 1.512(9) .
C242 C243 1.523(12) .
C243 C244 1.529(13) .
C244 C245 1.514(11) .
C245 C246 1.546(9) .
C246 N247 1.454(9) .
N247 C248 1.344(8) .
C248 O248 1.221(8) .
C248 C251 1.498(9) .
C251 C252 1.382(9) .
C251 C256 1.387(9) .
C252 C253 1.392(11) .
C253 C254 1.390(12) .
C254 C255 1.366(11) .
C255 C256 1.401(10) .
C256 P22 1.830(7) .
P22 C271 1.825(7) .
P22 C261 1.837(6) .
P22 Pd1 2.3363(19) 3_557
C261 C266 1.346(9) .
C261 C262 1.393(9) .
C262 C263 1.387(10) .
C263 C264 1.363(11) .
C264 C265 1.367(11) .
C265 C266 1.378(10) .
C271 C272 1.344(9) .
C271 C276 1.422(9) .
C272 C273 1.404(9) .
C273 C274 1.344(11) .
C274 C275 1.364(12) .
C275 C276 1.363(11) .
C1A F3A 1.271(13) .
C1A F1A 1.309(10) .
C1A F2A 1.369(11) .
C1A S1A 1.811(11) .
S1A O2A 1.391(7) .
S1A O3A 1.413(5) .
S1A O1A 1.425(9) .
C1B F2B 1.221(13) .
C1B F3B 1.258(15) .
C1B F1B 1.405(19) .
C1B S1B 1.788(16) .
S1B O3B 1.404(8) .
S1B O1B 1.443(9) .
S1B O2B 1.531(10) .
C1C C2C 1.472(17) .
C1C Cl1C 1.692(13) .
C1C Cl2C 1.749(12) .
C2C Cl3C 1.722(14) .
C2C Cl4C 1.738(15) .
