Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Kingsley Cavell'
_publ_contact_author_address     
;
Department of Chemistry 
Cardiff University 
P.O.Box 912 
Cardiff 
CF1 3TB 
UK
;

_publ_contact_author_email       bws@crystal.uwa.edu.au

_publ_section_title              
;
Synthesis of N-Heterocyclic Carbene Palladium(II)
Bis-Phosphine 
Complexes and Decomposition in the Presence of Aryl Halides
;
loop_
_publ_author_name
'Kingsley Cavell'
'Alison Magill'
'Brian W. Skelton'
'Allan H. White'
'Brian F. Yates'

data_ajcamt
_database_code_depnum_ccdc_archive 'CCDC 645468'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C38 H73 B1 F4 N2 O1 P2 Pd1'
_chemical_formula_moiety         'C34 H63 N2 P2 Pd, C4 H10 O, B F4'
_chemical_formula_weight         829.3
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/c_1
_symmetry_space_group_name_Hall  -p_2ybc

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z

_cell_length_a                   11.7468(7)
_cell_length_b                   12.3711(8)
_cell_length_c                   28.598(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.9170(10)
_cell_angle_gamma                90.00000
_cell_volume                     4140.6(5)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    7472
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      37.36
_cell_measurement_temperature    150(2)

_exptl_absorpt_coefficient_mu    .574
_exptl_crystal_description       prism
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .16
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .89
_exptl_absorpt_correction_T_max  1

_diffrn_reflns_number            82879
_reflns_number_total             21630
_reflns_Friedel_coverage         0
_reflns_number_gt                15400
_reflns_threshold_expression     'F > .00 sig(F )'

_diffrn_reflns_theta_max         37.57
_diffrn_reflns_theta_full        37.57
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_av_R_equivalents  .045
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .045
_refine_ls_wR_factor_ref         .065
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_reflns         15400
_refine_ls_number_parameters     442
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/(sig^2(F) + .002F^2)
;
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .004
_refine_diff_density_min         -.516
_refine_diff_density_max         1.133

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 152 .002 .002 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
H ? 0 292 0 0 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
B ? 0 4 0 .001 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
F ? 0 16 .014 .01 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
N ? 0 8 .004 .003 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
O ? 0 4 .008 .006 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
P ? 0 8 .09 .095 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'
Pd ? 0 4 -1.177 1.007 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd .229114(11) .273206(11) .617242(4) .01544(6) Uani ? ? 1.00000 ? ?
C0 .11940(18) .14087(16) .63190(7) .0237(8) Uani ? ? 1.00000 ? ?
P1 .34573(4) .41495(4) .596046(16) .01661(19) Uani ? ? 1.00000 ? ?
C111 .27285(16) .52479(15) .56142(6) .0186(7) Uani ? ? 1.00000 ? ?
C112 .35310(18) .61029(16) .54361(7) .0238(8) Uani ? ? 1.00000 ? ?
C113 .2854(2) .70242(18) .51886(8) .0279(9) Uani ? ? 1.00000 ? ?
C114 .2029(2) .66074(19) .47852(8) .0315(10) Uani ? ? 1.00000 ? ?
C115 .1249(2) .57298(18) .49550(8) .0300(10) Uani ? ? 1.00000 ? ?
C116 .19370(19) .48161(17) .52007(7) .0251(9) Uani ? ? 1.00000 ? ?
C121 .43689(16) .48642(16) .64200(6) .0205(8) Uani ? ? 1.00000 ? ?
C122 .5001(2) .40476(18) .67515(7) .0269(9) Uani ? ? 1.00000 ? ?
C123 .5724(2) .4612(2) .71500(8) .0340(11) Uani ? ? 1.00000 ? ?
C124 .5000(2) .5387(2) .74155(8) .0349(11) Uani ? ? 1.00000 ? ?
C125 .4416(2) .6219(2) .70815(8) .0339(11) Uani ? ? 1.00000 ? ?
C126 .36669(19) .56523(17) .66926(7) .0248(9) Uani ? ? 1.00000 ? ?
C10 .44856(17) .35753(17) .55762(7) .0223(8) Uani ? ? 1.00000 ? ?
C20 .39585(19) .26562(17) .52670(7) .0234(8) Uani ? ? 1.00000 ? ?
P2 .30368(4) .17660(4) .558920(17) .0183(2) Uani ? ? 1.00000 ? ?
C211 .20054(18) .11712(16) .51411(7) .0219(8) Uani ? ? 1.00000 ? ?
C212 .2554(2) .0643(2) .47287(8) .0326(11) Uani ? ? 1.00000 ? ?
C213 .1630(2) .0144(2) .43836(8) .0364(12) Uani ? ? 1.00000 ? ?
C214 .0751(2) .0971(2) .42046(8) .0369(12) Uani ? ? 1.00000 ? ?
C215 .0207(2) .1501(2) .46083(8) .0308(10) Uani ? ? 1.00000 ? ?
C216 .1099(2) .20022(18) .49621(7) .0252(9) Uani ? ? 1.00000 ? ?
C221 .40015(18) .06444(16) .57838(7) .0223(8) Uani ? ? 1.00000 ? ?
C222 .4846(2) .09917(18) .61942(8) .0269(9) Uani ? ? 1.00000 ? ?
C223 .5690(2) .0096(2) .63384(9) .0315(10) Uani ? ? 1.00000 ? ?
C224 .5102(2) -.09561(19) .64500(9) .0323(11) Uani ? ? 1.00000 ? ?
C225 .4267(2) -.12909(18) .60397(9) .0342(11) Uani ? ? 1.00000 ? ?
C226 .3396(2) -.03932(18) .59116(9) .0305(10) Uani ? ? 1.00000 ? ?
C1 .16052(15) .34802(15) .67278(6) .0168(7) Uani ? ? 1.00000 ? ?
N2 .18975(14) .33211(13) .71906(5) .0186(6) Uani ? ? 1.00000 ? ?
C21 .2775(2) .2570(2) .73812(8) .0270(9) Uani ? ? 1.00000 ? ?
C3 .11984(18) .39214(17) .74630(6) .0225(8) Uani ? ? 1.00000 ? ?
C31 .1361(2) .3916(2) .79881(8) .0326(11) Uani ? ? 1.00000 ? ?
C4 .04451(18) .44491(18) .71625(7) .0238(8) Uani ? ? 1.00000 ? ?
C41 -.0555(2) .5147(2) .72462(9) .0324(11) Uani ? ? 1.00000 ? ?
N5 .07141(14) .41631(14) .67146(5) .0199(7) Uani ? ? 1.00000 ? ?
C51 .0109(2) .4557(2) .62793(8) .0307(10) Uani ? ? 1.00000 ? ?
B .2682(2) .3804(3) .38853(10) .0327(12) Uani ? ? 1.00000 ? ?
F1 .3528(2) .3367(3) .41739(9) .100(2) Uani ? ? 1.00000 ? ?
F2 .28203(18) .49006(17) .38464(8) .0656(13) Uani ? ? 1.00000 ? ?
F3 .2694(3) .3363(2) .34496(7) .0802(15) Uani ? ? 1.00000 ? ?
F4 .16545(17) .36137(16) .40720(8) .0629(12) Uani ? ? 1.00000 ? ?
C01 -.2162(3) .2425(3) .65977(16) .055(2) Uani ? ? 1.00000 ? ?
C02 -.1522(3) .2122(2) .70443(14) .0492(17) Uani ? ? 1.00000 ? ?
O03 -.1944(2) .27112(16) .74217(9) .0473(12) Uani ? ? 1.00000 ? ?
C04 -.1410(3) .2465(3) .78568(14) .0485(17) Uani ? ? 1.00000 ? ?
C05 -.1815(4) .3188(3) .82215(15) .064(2) Uani ? ? 1.00000 ? ?
H0a .10137 .09671 .60498 .03400 Uiso ? ? 1.00000 ? ?
H0b .04997 .16508 .64349 .03400 Uiso ? ? 1.00000 ? ?
H0c .15605 .09706 .65614 .03400 Uiso ? ? 1.00000 ? ?
H111 .22778 .56026 .58296 .02400 Uiso ? ? 1.00000 ? ?
H112a .40128 .57779 .52247 .03200 Uiso ? ? 1.00000 ? ?
H112b .40013 .63940 .56967 .03200 Uiso ? ? 1.00000 ? ?
H113a .33789 .75229 .50637 .03400 Uiso ? ? 1.00000 ? ?
H113b .24302 .73912 .54048 .03400 Uiso ? ? 1.00000 ? ?
H114a .24695 .63102 .45457 .04000 Uiso ? ? 1.00000 ? ?
H114b .15882 .71913 .46521 .04000 Uiso ? ? 1.00000 ? ?
H115a .07811 .54428 .46972 .03900 Uiso ? ? 1.00000 ? ?
H115b .07717 .60399 .51739 .03900 Uiso ? ? 1.00000 ? ?
H116a .14421 .42884 .53097 .03300 Uiso ? ? 1.00000 ? ?
H116b .24015 .44841 .49788 .03300 Uiso ? ? 1.00000 ? ?
H121 .49227 .52733 .62740 .02600 Uiso ? ? 1.00000 ? ?
H122a .54740 .36197 .65785 .03400 Uiso ? ? 1.00000 ? ?
H122b .44451 .36085 .68842 .03400 Uiso ? ? 1.00000 ? ?
H123a .63110 .50122 .70188 .04200 Uiso ? ? 1.00000 ? ?
H123b .60504 .40837 .73583 .04200 Uiso ? ? 1.00000 ? ?
H124a .54827 .57431 .76512 .04500 Uiso ? ? 1.00000 ? ?
H124b .44377 .49822 .75593 .04500 Uiso ? ? 1.00000 ? ?
H125a .49822 .66429 .69459 .04400 Uiso ? ? 1.00000 ? ?
H125b .39552 .66849 .72522 .04400 Uiso ? ? 1.00000 ? ?
H126a .30823 .52560 .68278 .03100 Uiso ? ? 1.00000 ? ?
H126b .33286 .61713 .64797 .03100 Uiso ? ? 1.00000 ? ?
H10a .47423 .41323 .53813 .02900 Uiso ? ? 1.00000 ? ?
H10b .51272 .32968 .57675 .02900 Uiso ? ? 1.00000 ? ?
H20a .45526 .22348 .51531 .03000 Uiso ? ? 1.00000 ? ?
H20b .35094 .29655 .50064 .03000 Uiso ? ? 1.00000 ? ?
H211 .16323 .05889 .52950 .02700 Uiso ? ? 1.00000 ? ?
H212a .30815 .00844 .48482 .04300 Uiso ? ? 1.00000 ? ?
H212b .29731 .11668 .45741 .04300 Uiso ? ? 1.00000 ? ?
H213a .12430 -.04237 .45416 .04500 Uiso ? ? 1.00000 ? ?
H213b .19661 -.01708 .41258 .04500 Uiso ? ? 1.00000 ? ?
H214a .01628 .06401 .40006 .04500 Uiso ? ? 1.00000 ? ?
H214b .11087 .15187 .40337 .04500 Uiso ? ? 1.00000 ? ?
H215a -.02206 .09740 .47634 .03800 Uiso ? ? 1.00000 ? ?
H215b -.03142 .20568 .44893 .03800 Uiso ? ? 1.00000 ? ?
H216a .14630 .25825 .48169 .03300 Uiso ? ? 1.00000 ? ?
H216b .07254 .22808 .52223 .03300 Uiso ? ? 1.00000 ? ?
H221 .44180 .04812 .55165 .02800 Uiso ? ? 1.00000 ? ?
H222a .44194 .11634 .64589 .03400 Uiso ? ? 1.00000 ? ?
H222b .52513 .16180 .61144 .03400 Uiso ? ? 1.00000 ? ?
H223a .61560 .03168 .66142 .03900 Uiso ? ? 1.00000 ? ?
H223b .61643 -.00232 .60925 .03900 Uiso ? ? 1.00000 ? ?
H224a .47000 -.08801 .67201 .04200 Uiso ? ? 1.00000 ? ?
H224b .56663 -.15185 .65061 .04200 Uiso ? ? 1.00000 ? ?
H225a .38876 -.19339 .61145 .04400 Uiso ? ? 1.00000 ? ?
H225b .46940 -.14300 .57717 .04400 Uiso ? ? 1.00000 ? ?
H226a .28868 -.06226 .56506 .03800 Uiso ? ? 1.00000 ? ?
H226b .29647 -.02617 .61719 .03800 Uiso ? ? 1.00000 ? ?
H21a .24684 .21012 .76031 .04100 Uiso ? ? 1.00000 ? ?
H21b .34004 .29605 .75329 .04100 Uiso ? ? 1.00000 ? ?
H21c .30416 .21508 .71348 .04100 Uiso ? ? 1.00000 ? ?
H31a .13876 .31904 .81039 .04900 Uiso ? ? 1.00000 ? ?
H31b .07662 .42946 .81196 .04900 Uiso ? ? 1.00000 ? ?
H31c .20729 .42595 .80919 .04900 Uiso ? ? 1.00000 ? ?
H41a -.04816 .54373 .75532 .05000 Uiso ? ? 1.00000 ? ?
H41b -.12467 .47438 .72003 .05000 Uiso ? ? 1.00000 ? ?
H41c -.05952 .57366 .70280 .05000 Uiso ? ? 1.00000 ? ?
H51a -.06944 .45195 .62982 .04700 Uiso ? ? 1.00000 ? ?
H51b .03056 .41289 .60200 .04700 Uiso ? ? 1.00000 ? ?
H51c .03139 .52885 .62260 .04700 Uiso ? ? 1.00000 ? ?
H01a -.18882 .20356 .63455 .08500 Uiso ? ? 1.00000 ? ?
H01b -.20864 .31780 .65470 .08500 Uiso ? ? 1.00000 ? ?
H01c -.29518 .22570 .66174 .08500 Uiso ? ? 1.00000 ? ?
H02a -.07174 .22809 .70294 .06200 Uiso ? ? 1.00000 ? ?
H02b -.15827 .13599 .70999 .06200 Uiso ? ? 1.00000 ? ?
H04a -.06147 .25584 .78437 .06200 Uiso ? ? 1.00000 ? ?
H04b -.15769 .17382 .79251 .06200 Uiso ? ? 1.00000 ? ?
H05a -.14137 .30718 .85131 .10000 Uiso ? ? 1.00000 ? ?
H05b -.26256 .30619 .82507 .10000 Uiso ? ? 1.00000 ? ?
H05c -.17467 .39347 .81320 .10000 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd .01647(6) .01694(6) .01303(6) -.00109(5) .00202(4) -.00079(4)
C0 .0272(9) .0217(8) .0236(8) -.0064(7) .0095(7) -.0074(7)
P1 .0170(2) .0184(2) .01452(18) -.00192(16) .00173(15) -.00061(15)
C111 .0194(8) .0203(8) .0158(7) -.0023(6) .0007(6) -.0007(6)
C112 .0229(9) .0229(9) .0255(9) -.0041(7) .0023(7) .0023(7)
C113 .0313(11) .0208(9) .0312(10) -.0047(8) .0007(8) .0058(8)
C114 .0421(13) .0276(10) .0236(9) -.0048(9) -.0044(9) .0073(8)
C115 .0346(11) .0268(10) .0263(10) -.0051(8) -.0114(8) .0037(8)
C116 .0304(10) .0225(9) .0211(8) -.0055(7) -.0058(7) .0001(7)
C121 .0198(8) .0233(8) .0179(7) -.0042(6) -.0017(6) -.0000(6)
C122 .0275(10) .0285(10) .0236(9) .0001(8) -.0041(7) .0008(7)
C123 .0343(12) .0438(13) .0218(9) -.0058(10) -.0102(8) .0059(9)
C124 .0454(14) .0386(12) .0189(9) -.0106(11) -.0072(9) -.0020(8)
C125 .0468(14) .0301(11) .0238(10) -.0082(10) -.0034(9) -.0074(8)
C126 .0303(10) .0243(9) .0194(8) -.0020(7) -.0010(7) -.0039(7)
C10 .0221(8) .0233(8) .0224(8) -.0039(7) .0071(7) -.0016(7)
C20 .0258(9) .0259(9) .0195(8) -.0033(7) .0079(7) -.0029(7)
P2 .0207(2) .0191(2) .01528(19) -.00145(17) .00289(16) -.00269(16)
C211 .0261(9) .0225(8) .0172(7) -.0036(7) .0032(6) -.0045(6)
C212 .0335(11) .0408(12) .0243(9) -.0064(10) .0069(8) -.0148(9)
C213 .0390(13) .0452(14) .0263(10) -.0144(11) .0102(9) -.0200(10)
C214 .0448(14) .0447(14) .0210(9) -.0210(11) .0004(9) -.0043(9)
C215 .0332(11) .0319(11) .0258(10) -.0075(9) -.0068(8) -.0003(8)
C216 .0297(10) .0245(9) .0205(8) -.0051(7) -.0038(7) .0000(7)
C221 .0246(9) .0226(8) .0195(8) .0030(7) .0003(7) -.0043(6)
C222 .0271(10) .0235(9) .0292(10) -.0026(7) -.0022(8) .0007(8)
C223 .0255(10) .0347(11) .0333(11) .0042(9) -.0030(8) .0022(9)
C224 .0364(12) .0237(9) .0354(11) .0050(9) -.0051(9) -.0010(8)
C225 .0415(13) .0192(9) .0406(13) .0040(9) -.0038(10) -.0049(9)
C226 .0322(11) .0211(9) .0370(11) -.0010(8) -.0046(9) -.0026(8)
C1 .0166(7) .0211(8) .0129(6) -.0008(6) .0025(5) .0013(5)
N2 .0213(7) .0210(7) .0136(6) .0006(6) .0020(5) .0002(5)
C21 .0273(10) .0321(10) .0214(9) .0070(8) .0010(7) .0074(7)
C3 .0251(9) .0279(9) .0149(7) -.0014(7) .0041(6) -.0037(6)
C31 .0384(12) .0417(13) .0184(9) -.0032(10) .0058(8) -.0051(8)
C4 .0243(9) .0266(9) .0211(8) .0015(7) .0057(7) -.0037(7)
C41 .0294(11) .0366(12) .0321(11) .0080(9) .0071(9) -.0046(9)
N5 .0204(7) .0236(7) .0156(6) .0034(6) .0010(5) -.0005(5)
C51 .0275(10) .0425(12) .0217(9) .0110(9) -.0009(7) .0061(8)
B .0326(13) .0382(14) .0275(12) .0044(10) .0044(10) .0049(10)
F1 .0606(15) .176(3) .0606(14) .0405(18) -.0034(12) .0451(17)
F2 .0666(13) .0405(10) .0955(17) -.0114(9) .0406(13) -.0143(10)
F3 .137(2) .0677(14) .0360(10) -.0216(15) .0099(12) -.0166(10)
F4 .0482(11) .0537(11) .0902(16) .0033(9) .0262(11) .0307(11)
C01 .0464(18) .0440(16) .075(3) -.0017(14) .0019(17) -.0116(16)
C02 .0444(16) .0328(13) .071(2) .0002(11) .0096(15) -.0117(13)
O03 .0407(11) .0363(11) .0673(15) .0031(8) .0182(11) -.0018(10)
C04 .0396(16) .0407(14) .067(2) -.0089(12) .0146(15) -.0027(14)
C05 .065(2) .054(2) .075(3) -.0076(18) .018(2) -.0126(19)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C0 . . 2.147(2) ?
Pd P1 . . 2.3369(5) ?
Pd P2 . . 2.2864(5) ?
Pd C1 . . 2.0611(18) ?
C0 H0a . . .953 ?
C0 H0b . . .954 ?
C0 H0c . . .953 ?
P1 C111 . . 1.8479(19) ?
P1 C121 . . 1.8478(19) ?
P1 C10 . . 1.844(2) ?
C111 C112 . . 1.533(3) ?
C111 C116 . . 1.536(3) ?
C111 H111 . . .9530 ?
C112 C113 . . 1.529(3) ?
C112 H112a . . .952 ?
C112 H112b . . .959 ?
C113 C114 . . 1.531(3) ?
C113 H113a . . .963 ?
C113 H113b . . .943 ?
C114 C115 . . 1.527(3) ?
C114 H114a . . .966 ?
C114 H114b . . .949 ?
C115 C116 . . 1.526(3) ?
C115 H115a . . .950 ?
C115 H115b . . .956 ?
C116 H116a . . .945 ?
C116 H116b . . .964 ?
C121 C122 . . 1.533(3) ?
C121 C126 . . 1.533(3) ?
C121 H121 . . .949 ?
C122 C123 . . 1.531(3) ?
C122 H122a . . .939 ?
C122 H122b . . .953 ?
C123 C124 . . 1.527(4) ?
C123 H123a . . .951 ?
C123 H123b . . .943 ?
C124 C125 . . 1.526(3) ?
C124 H124a . . .951 ?
C124 H124b . . .950 ?
C125 C126 . . 1.528(3) ?
C125 H125a . . .955 ?
C125 H125b . . .954 ?
C126 H126a . . .952 ?
C126 H126b . . .948 ?
C10 C20 . . 1.538(3) ?
C10 H10a . . .951 ?
C10 H10b . . .957 ?
C20 P2 . . 1.845(2) ?
C20 H20a . . .951 ?
C20 H20b . . .955 ?
P2 C211 . . 1.840(2) ?
P2 C221 . . 1.847(2) ?
C211 C212 . . 1.538(3) ?
C211 C216 . . 1.536(3) ?
C211 H211 . . .968 ?
C212 C213 . . 1.533(3) ?
C212 H212a . . .970 ?
C212 H212b . . .946 ?
C213 C214 . . 1.511(4) ?
C213 H213a . . .969 ?
C213 H213b . . .949 ?
C214 C215 . . 1.516(4) ?
C214 H214a . . .957 ?
C214 H214b . . .954 ?
C215 C216 . . 1.524(3) ?
C215 H215a . . .955 ?
C215 H215b . . .963 ?
C216 H216a . . .949 ?
C216 H216b . . .959 ?
C221 C222 . . 1.532(3) ?
C221 C226 . . 1.527(3) ?
C221 H221 . . .964 ?
C222 C223 . . 1.520(3) ?
C222 H222a . . .967 ?
C222 H222b . . .947 ?
C223 C224 . . 1.521(3) ?
C223 H223a . . .960 ?
C223 H223b . . .945 ?
C224 C225 . . 1.521(4) ?
C224 H224a . . .944 ?
C224 H224b . . .965 ?
C225 C226 . . 1.533(3) ?
C225 H225a . . .945 ?
C225 H225b . . .966 ?
C226 H226a . . .959 ?
C226 H226b . . .950 ?
C1 N2 . . 1.353(2) ?
C1 N5 . . 1.343(2) ?
N2 C21 . . 1.458(3) ?
N2 C3 . . 1.394(3) ?
C21 H21a . . .953 ?
C21 H21b . . .952 ?
C21 H21c . . .950 ?
C3 C31 . . 1.497(3) ?
C3 C4 . . 1.348(3) ?
C31 H31a . . .956 ?
C31 H31b . . .945 ?
C31 H31c . . .962 ?
C4 C41 . . 1.494(3) ?
C4 N5 . . 1.391(3) ?
C41 H41a . . .946 ?
C41 H41b . . .952 ?
C41 H41c . . .959 ?
N5 C51 . . 1.463(3) ?
C51 H51a . . .952 ?
C51 H51b . . .956 ?
C51 H51c . . .951 ?
B F1 . . 1.349(4) ?
B F2 . . 1.372(4) ?
B F3 . . 1.361(4) ?
B F4 . . 1.381(4) ?
C01 C02 . . 1.474(6) ?
C01 H01a . . .946 ?
C01 H01b . . .948 ?
C01 H01c . . .958 ?
C02 O03 . . 1.426(5) ?
C02 H02a . . .970 ?
C02 H02b . . .960 ?
O03 C04 . . 1.378(4) ?
C04 C05 . . 1.482(6) ?
C04 H04a . . .946 ?
C04 H04b . . .945 ?
C05 H05a . . .933 ?
C05 H05b . . .976 ?
C05 H05c . . .964 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
C0 Pd P1 . . . 176.24(7) ?
C0 Pd P2 . . . 91.02(6) ?
C0 Pd C1 . . . 84.90(8) ?
P1 Pd P2 . . . 86.17(2) ?
P1 Pd C1 . . . 98.02(5) ?
P2 Pd C1 . . . 175.12(5) ?
Pd C0 H0a . . . 112.02 ?
Pd C0 H0b . . . 111.94 ?
Pd C0 H0c . . . 109.53 ?
H0a C0 H0b . . . 108.9 ?
H0a C0 H0c . . . 108.5 ?
H0b C0 H0c . . . 105.8 ?
Pd P1 C111 . . . 115.84(6) ?
Pd P1 C121 . . . 119.43(7) ?
Pd P1 C10 . . . 107.10(7) ?
C111 P1 C121 . . . 104.06(9) ?
C111 P1 C10 . . . 105.13(9) ?
C121 P1 C10 . . . 103.82(9) ?
P1 C111 C112 . . . 114.56(13) ?
P1 C111 C116 . . . 112.26(13) ?
P1 C111 H111 . . . 104.46 ?
C112 C111 C116 . . . 109.46(15) ?
C112 C111 H111 . . . 106.78 ?
C116 C111 H111 . . . 108.94 ?
C111 C112 C113 . . . 110.97(17) ?
C111 C112 H112a . . . 109.61 ?
C111 C112 H112b . . . 109.30 ?
C113 C112 H112a . . . 109.59 ?
C113 C112 H112b . . . 108.80 ?
H112a C112 H112b . . . 108.5 ?
C112 C113 C114 . . . 111.62(18) ?
C112 C113 H113a . . . 108.9 ?
C112 C113 H113b . . . 109.8 ?
C114 C113 H113a . . . 108.7 ?
C114 C113 H113b . . . 108.7 ?
H113a C113 H113b . . . 109.0 ?
C113 C114 C115 . . . 111.00(19) ?
C113 C114 H114a . . . 108.6 ?
C113 C114 H114b . . . 109.5 ?
C115 C114 H114a . . . 109.1 ?
C115 C114 H114b . . . 110.3 ?
H114a C114 H114b . . . 108.2 ?
C114 C115 C116 . . . 111.4(2) ?
C114 C115 H115a . . . 110.0 ?
C114 C115 H115b . . . 108.9 ?
C116 C115 H115a . . . 109.2 ?
C116 C115 H115b . . . 108.2 ?
H115a C115 H115b . . . 109.0 ?
C111 C116 C115 . . . 111.02(17) ?
C111 C116 H116a . . . 109.59 ?
C111 C116 H116b . . . 108.40 ?
C115 C116 H116a . . . 110.3 ?
C115 C116 H116b . . . 108.66 ?
H116a C116 H116b . . . 108.8 ?
P1 C121 C122 . . . 110.18(14) ?
P1 C121 C126 . . . 111.22(13) ?
P1 C121 H121 . . . 108.64 ?
C122 C121 C126 . . . 110.96(16) ?
C122 C121 H121 . . . 108.05 ?
C126 C121 H121 . . . 107.67 ?
C121 C122 C123 . . . 111.61(19) ?
C121 C122 H122a . . . 108.8 ?
C121 C122 H122b . . . 108.1 ?
C123 C122 H122a . . . 109.5 ?
C123 C122 H122b . . . 108.6 ?
H122a C122 H122b . . . 110.2 ?
C122 C123 C124 . . . 111.0(2) ?
C122 C123 H123a . . . 108.6 ?
C122 C123 H123b . . . 108.9 ?
C124 C123 H123a . . . 108.9 ?
C124 C123 H123b . . . 109.6 ?
H123a C123 H123b . . . 109.9 ?
C123 C124 C125 . . . 110.58(19) ?
C123 C124 H124a . . . 108.6 ?
C123 C124 H124b . . . 108.8 ?
C125 C124 H124a . . . 109.9 ?
C125 C124 H124b . . . 109.6 ?
H124a C124 H124b . . . 109.4 ?
C124 C125 C126 . . . 110.2(2) ?
C124 C125 H125a . . . 109.5 ?
C124 C125 H125b . . . 109.4 ?
C126 C125 H125a . . . 109.5 ?
C126 C125 H125b . . . 109.4 ?
H125a C125 H125b . . . 108.7 ?
C121 C126 C125 . . . 111.13(18) ?
C121 C126 H126a . . . 108.49 ?
C121 C126 H126b . . . 108.56 ?
C125 C126 H126a . . . 109.3 ?
C125 C126 H126b . . . 109.9 ?
H126a C126 H126b . . . 109.4 ?
P1 C10 C20 . . . 112.06(14) ?
P1 C10 H10a . . . 109.08 ?
P1 C10 H10b . . . 108.80 ?
C20 C10 H10a . . . 109.31 ?
C20 C10 H10b . . . 108.73 ?
H10a C10 H10b . . . 108.8 ?
C10 C20 P2 . . . 112.25(14) ?
C10 C20 H20a . . . 109.35 ?
C10 C20 H20b . . . 108.70 ?
P2 C20 H20a . . . 108.85 ?
P2 C20 H20b . . . 108.67 ?
H20a C20 H20b . . . 109.0 ?
Pd P2 C20 . . . 109.28(7) ?
Pd P2 C211 . . . 116.52(7) ?
Pd P2 C221 . . . 115.88(6) ?
C20 P2 C211 . . . 105.69(9) ?
C20 P2 C221 . . . 103.16(10) ?
C211 P2 C221 . . . 105.06(9) ?
P2 C211 C212 . . . 114.19(15) ?
P2 C211 C216 . . . 111.15(14) ?
P2 C211 H211 . . . 106.12 ?
C212 C211 C216 . . . 110.70(16) ?
C212 C211 H211 . . . 105.55 ?
C216 C211 H211 . . . 108.74 ?
C211 C212 C213 . . . 110.1(2) ?
C211 C212 H212a . . . 109.2 ?
C211 C212 H212b . . . 109.6 ?
C213 C212 H212a . . . 109.6 ?
C213 C212 H212b . . . 110.0 ?
H212a C212 H212b . . . 108.1 ?
C212 C213 C214 . . . 111.8(2) ?
C212 C213 H213a . . . 109.0 ?
C212 C213 H213b . . . 110.2 ?
C214 C213 H213a . . . 108.3 ?
C214 C213 H213b . . . 109.4 ?
H213a C213 H213b . . . 107.9 ?
C213 C214 C215 . . . 110.8(2) ?
C213 C214 H214a . . . 110.7 ?
C213 C214 H214b . . . 109.6 ?
C215 C214 H214a . . . 108.7 ?
C215 C214 H214b . . . 108.4 ?
H214a C214 H214b . . . 108.5 ?
C214 C215 C216 . . . 111.8(2) ?
C214 C215 H215a . . . 109.3 ?
C214 C215 H215b . . . 109.7 ?
C216 C215 H215a . . . 109.1 ?
C216 C215 H215b . . . 108.9 ?
H215a C215 H215b . . . 107.9 ?
C211 C216 C215 . . . 111.50(18) ?
C211 C216 H216a . . . 109.0 ?
C211 C216 H216b . . . 109.38 ?
C215 C216 H216a . . . 109.09 ?
C215 C216 H216b . . . 109.1 ?
H216a C216 H216b . . . 108.7 ?
P2 C221 C222 . . . 111.13(14) ?
P2 C221 C226 . . . 114.66(15) ?
P2 C221 H221 . . . 104.98 ?
C222 C221 C226 . . . 109.68(17) ?
C222 C221 H221 . . . 109.08 ?
C226 C221 H221 . . . 106.99 ?
C221 C222 C223 . . . 111.60(18) ?
C221 C222 H222a . . . 108.4 ?
C221 C222 H222b . . . 110.5 ?
C223 C222 H222a . . . 108.5 ?
C223 C222 H222b . . . 109.4 ?
H222a C222 H222b . . . 108.3 ?
C222 C223 C224 . . . 112.6(2) ?
C222 C223 H223a . . . 109.2 ?
C222 C223 H223b . . . 108.9 ?
C224 C223 H223a . . . 107.9 ?
C224 C223 H223b . . . 109.2 ?
H223a C223 H223b . . . 109.0 ?
C223 C224 C225 . . . 110.2(2) ?
C223 C224 H224a . . . 110.8 ?
C223 C224 H224b . . . 109.6 ?
C225 C224 H224a . . . 108.9 ?
C225 C224 H224b . . . 108.7 ?
H224a C224 H224b . . . 108.7 ?
C224 C225 C226 . . . 111.1(2) ?
C224 C225 H225a . . . 109.9 ?
C224 C225 H225b . . . 108.4 ?
C226 C225 H225a . . . 110.2 ?
C226 C225 H225b . . . 108.7 ?
H225a C225 H225b . . . 108.4 ?
C221 C226 C225 . . . 110.5(2) ?
C221 C226 H226a . . . 109.6 ?
C221 C226 H226b . . . 109.5 ?
C225 C226 H226a . . . 109.3 ?
C225 C226 H226b . . . 109.1 ?
H226a C226 H226b . . . 108.8 ?
Pd C1 N2 . . . 127.25(13) ?
Pd C1 N5 . . . 128.02(12) ?
N2 C1 N5 . . . 104.53(15) ?
C1 N2 C21 . . . 124.78(17) ?
C1 N2 C3 . . . 110.92(16) ?
C21 N2 C3 . . . 124.19(16) ?
N2 C21 H21a . . . 110.0 ?
N2 C21 H21b . . . 109.9 ?
N2 C21 H21c . . . 109.77 ?
H21a C21 H21b . . . 109.0 ?
H21a C21 H21c . . . 109.2 ?
H21b C21 H21c . . . 108.9 ?
N2 C3 C31 . . . 121.84(18) ?
N2 C3 C4 . . . 106.71(17) ?
C31 C3 C4 . . . 131.4(2) ?
C3 C31 H31a . . . 110.4 ?
C3 C31 H31b . . . 111.2 ?
C3 C31 H31c . . . 109.9 ?
H31a C31 H31b . . . 109.3 ?
H31a C31 H31c . . . 107.8 ?
H31b C31 H31c . . . 108.1 ?
C3 C4 C41 . . . 131.3(2) ?
C3 C4 N5 . . . 105.99(18) ?
C41 C4 N5 . . . 122.57(18) ?
C4 C41 H41a . . . 111.0 ?
C4 C41 H41b . . . 110.4 ?
C4 C41 H41c . . . 109.3 ?
H41a C41 H41b . . . 109.6 ?
H41a C41 H41c . . . 108.1 ?
H41b C41 H41c . . . 108.4 ?
C1 N5 C4 . . . 111.84(15) ?
C1 N5 C51 . . . 123.64(17) ?
C4 N5 C51 . . . 124.52(18) ?
N5 C51 H51a . . . 110.3 ?
N5 C51 H51b . . . 110.1 ?
N5 C51 H51c . . . 110.0 ?
H51a C51 H51b . . . 108.9 ?
H51a C51 H51c . . . 108.7 ?
H51b C51 H51c . . . 108.8 ?
F1 B F2 . . . 111.0(3) ?
F1 B F3 . . . 109.6(3) ?
F1 B F4 . . . 108.5(2) ?
F2 B F3 . . . 108.1(2) ?
F2 B F4 . . . 108.3(2) ?
F3 B F4 . . . 111.3(3) ?
C02 C01 H01a . . . 110.5 ?
C02 C01 H01b . . . 109.6 ?
C02 C01 H01c . . . 108.6 ?
H01a C01 H01b . . . 110.0 ?
H01a C01 H01c . . . 109.1 ?
H01b C01 H01c . . . 109.0 ?
C01 C02 O03 . . . 109.9(3) ?
C01 C02 H02a . . . 109.7 ?
C01 C02 H02b . . . 110.7 ?
O03 C02 H02a . . . 109.4 ?
O03 C02 H02b . . . 109.9 ?
H02a C02 H02b . . . 107.1 ?
C02 O03 C04 . . . 114.2(3) ?
O03 C04 C05 . . . 110.7(3) ?
O03 C04 H04a . . . 108.2 ?
O03 C04 H04b . . . 108.1 ?
C05 C04 H04a . . . 109.4 ?
C05 C04 H04b . . . 110.1 ?
H04a C04 H04b . . . 110.3 ?
C04 C05 H05a . . . 111.6 ?
C04 C05 H05b . . . 109.7 ?
C04 C05 H05c . . . 110.6 ?
H05a C05 H05b . . . 108.7 ?
H05a C05 H05c . . . 109.8 ?
H05b C05 H05c . . . 106.2 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter YES for value to be published
? ? ? ? ? ? ? ? ? ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?

_cell_special_details            
; ?
;

_exptl_special_details           
; ?
;

_diffrn_special_details          
; ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             1760

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              -48
_reflns_limit_l_max              48
_reflns_number_observed          ?
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         14.206

_diffrn_reflns_av_sigmaI/netI    .09
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .076
_refine_ls_wR_factor_all         .073
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_shift/su_mean         .0002

#===END
# Attachment 'ami2pp.cif'

data_ami2pp
_database_code_depnum_ccdc_archive 'CCDC 645600'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C27 H26 I2 P2 Pd1'
_chemical_formula_moiety         'C27 H26 I2 P2 Pd1'
_chemical_formula_weight         772.68
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/n_1
_symmetry_space_group_name_Hall  -p_2yn

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z

_cell_length_a                   9.5737(9)
_cell_length_b                   20.954(2)
_cell_length_c                   13.4270(10)
_cell_angle_alpha                90.00000
_cell_angle_beta                 103.622(2)
_cell_angle_gamma                90.00000
_cell_volume                     2617.8(4)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    9202
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      37.48
_cell_measurement_temperature    150(2)

_exptl_absorpt_coefficient_mu    3.204
_exptl_crystal_description       plate
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .04
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            orange

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .75
_exptl_absorpt_correction_T_max  1

_diffrn_reflns_number            51975
_reflns_number_total             13536
_reflns_Friedel_coverage         0
_reflns_number_gt                10439
_reflns_threshold_expression     'F > 4.00 sig(F )'

_diffrn_reflns_theta_max         37.54
_diffrn_reflns_theta_full        37.54
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .034
_refine_ls_wR_factor_ref         .046
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_number_reflns         10439
_refine_ls_number_parameters     289
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/(sig^2(F) + .0009F^2)
;
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .021
_refine_diff_density_min         -.719
_refine_diff_density_max         1.568

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 108 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 104 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
I ? 0 8 -.726 1.812 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Pd ? 0 4 -1.177 1.007 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd .190611(18) .173914(8) .238537(13) .01330(6) Uani ? ? 1.00000 ? ?
I1 .287285(18) .118984(8) .088921(12) .01910(7) Uani ? ? 1.00000 ? ?
I2 .12027(2) .279378(8) .127849(13) .02178(7) Uani ? ? 1.00000 ? ?
P1 .25710(7) .08310(3) .32922(5) .0151(2) Uani ? ? 1.00000 ? ?
C111 .1394(3) .01655(12) .2810(2) .0184(9) Uani ? ? 1.00000 ? ?
C112 .1643(3) -.04371(14) .3277(2) .0240(11) Uani ? ? 1.00000 ? ?
C113 .0678(4) -.09283(13) .2965(3) .0282(12) Uani ? ? 1.00000 ? ?
C114 -.0557(3) -.08298(14) .2190(2) .0268(12) Uani ? ? 1.00000 ? ?
C115 -.0805(3) -.02384(14) .1731(2) .0238(11) Uani ? ? 1.00000 ? ?
C116 .0159(3) .02589(12) .2034(2) .0201(10) Uani ? ? 1.00000 ? ?
C121 .4414(3) .05952(12) .33702(18) .0170(9) Uani ? ? 1.00000 ? ?
C122 .4776(3) .00447(13) .2899(2) .0220(10) Uani ? ? 1.00000 ? ?
C123 .6216(3) -.00887(15) .2950(2) .0261(11) Uani ? ? 1.00000 ? ?
C124 .7289(3) .03110(14) .3465(2) .0242(11) Uani ? ? 1.00000 ? ?
C125 .6932(3) .08517(14) .3946(2) .0231(11) Uani ? ? 1.00000 ? ?
C126 .5499(3) .09993(13) .3890(2) .0207(10) Uani ? ? 1.00000 ? ?
C1 .2566(3) .08432(12) .46532(19) .0190(9) Uani ? ? 1.00000 ? ?
C0 .1191(3) .11100(13) .4873(2) .0207(10) Uani ? ? 1.00000 ? ?
C2 .1195(3) .18386(13) .48545(19) .0198(9) Uani ? ? 1.00000 ? ?
P2 .08810(7) .22015(3) .35776(5) .0149(2) Uani ? ? 1.00000 ? ?
C211 -.1060(3) .22248(12) .31466(19) .0168(9) Uani ? ? 1.00000 ? ?
C212 -.1896(3) .24879(12) .3771(2) .0197(9) Uani ? ? 1.00000 ? ?
C213 -.3377(3) .25234(13) .3423(2) .0233(11) Uani ? ? 1.00000 ? ?
C214 -.4047(3) .22780(14) .2464(2) .0251(11) Uani ? ? 1.00000 ? ?
C215 -.3231(3) .19909(14) .1867(2) .0236(11) Uani ? ? 1.00000 ? ?
C216 -.1745(3) .19750(12) .21964(19) .0184(9) Uani ? ? 1.00000 ? ?
C221 .1525(3) .30065(12) .39194(18) .0173(9) Uani ? ? 1.00000 ? ?
C222 .0660(3) .35363(13) .3913(2) .0214(10) Uani ? ? 1.00000 ? ?
C223 .1264(4) .41225(13) .4221(2) .0262(11) Uani ? ? 1.00000 ? ?
C224 .2743(4) .41895(14) .4517(2) .0293(12) Uani ? ? 1.00000 ? ?
C225 .3617(3) .36602(15) .4539(2) .0280(12) Uani ? ? 1.00000 ? ?
C226 .3012(3) .30714(14) .4255(2) .0224(10) Uani ? ? 1.00000 ? ?
H112 .24742 -.05053 .38198 .03000 Uiso ? ? 1.00000 ? ?
H113 .08676 -.13391 .32793 .03600 Uiso ? ? 1.00000 ? ?
H114 -.12258 -.11683 .19719 .03400 Uiso ? ? 1.00000 ? ?
H115 -.16539 -.01729 .11993 .03000 Uiso ? ? 1.00000 ? ?
H116 -.00292 .06686 .17099 .02500 Uiso ? ? 1.00000 ? ?
H122 .40484 -.02370 .25475 .02800 Uiso ? ? 1.00000 ? ?
H123 .64525 -.04614 .26203 .03200 Uiso ? ? 1.00000 ? ?
H124 .82691 .02130 .34909 .03000 Uiso ? ? 1.00000 ? ?
H125 .76747 .11261 .43215 .03000 Uiso ? ? 1.00000 ? ?
H126 .52603 .13798 .42081 .02600 Uiso ? ? 1.00000 ? ?
H1a .27057 .04190 .49114 .02400 Uiso ? ? 1.00000 ? ?
H1b .33557 .11007 .50040 .02400 Uiso ? ? 1.00000 ? ?
H0a .11067 .09664 .55333 .02600 Uiso ? ? 1.00000 ? ?
H0b .03890 .09588 .43700 .02600 Uiso ? ? 1.00000 ? ?
H2a .21215 .19801 .52420 .02500 Uiso ? ? 1.00000 ? ?
H2b .04838 .19903 .51833 .02500 Uiso ? ? 1.00000 ? ?
H212 -.14508 .26410 .44410 .02500 Uiso ? ? 1.00000 ? ?
H213 -.39440 .27165 .38375 .02900 Uiso ? ? 1.00000 ? ?
H214 -.50688 .23050 .22330 .03200 Uiso ? ? 1.00000 ? ?
H215 -.36918 .18095 .12181 .03000 Uiso ? ? 1.00000 ? ?
H216 -.11815 .17892 .17693 .02300 Uiso ? ? 1.00000 ? ?
H222 -.03612 .34980 .36856 .02700 Uiso ? ? 1.00000 ? ?
H223 .06572 .44845 .42317 .03300 Uiso ? ? 1.00000 ? ?
H224 .31575 .46003 .47115 .03600 Uiso ? ? 1.00000 ? ?
H225 .46332 .37077 .47404 .03500 Uiso ? ? 1.00000 ? ?
H226 .36096 .27021 .42956 .02800 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd .01439(7) .01435(7) .01114(7) -.00007(5) .00300(5) .00069(5)
I1 .02119(8) .02229(8) .01463(7) .00020(6) .00587(5) -.00086(5)
I2 .02912(9) .01870(7) .01670(7) .00012(6) .00372(6) .00402(5)
P1 .0159(3) .0161(3) .0129(2) .0016(2) .0030(2) .0008(2)
C111 .0208(10) .0176(10) .0180(10) .0003(8) .0070(8) .0002(8)
C112 .0238(12) .0228(12) .0258(12) .0013(9) .0067(10) .0037(10)
C113 .0342(15) .0161(11) .0375(16) -.0004(10) .0147(12) .0015(10)
C114 .0292(14) .0213(12) .0327(14) -.0069(10) .0126(11) -.0062(10)
C115 .0248(12) .0235(12) .0228(12) -.0046(10) .0046(9) -.0023(9)
C116 .0207(11) .0180(10) .0212(11) -.0028(8) .0041(9) .0008(8)
C121 .0189(10) .0170(10) .0146(9) .0027(8) .0029(8) .0029(7)
C122 .0191(11) .0239(11) .0225(11) .0023(9) .0040(9) -.0060(9)
C123 .0210(12) .0283(13) .0287(13) .0063(10) .0052(10) -.0041(11)
C124 .0180(11) .0302(13) .0244(12) .0021(10) .0051(9) .0063(10)
C125 .0186(11) .0246(12) .0249(12) -.0020(9) .0031(9) .0028(9)
C126 .0219(11) .0180(10) .0224(11) -.0004(9) .0058(9) -.0008(9)
C1 .0227(11) .0198(10) .0148(9) .0034(8) .0051(8) .0033(8)
C0 .0221(11) .0232(11) .0189(10) .0009(9) .0089(9) .0027(9)
C2 .0261(12) .0205(11) .0129(9) .0030(9) .0048(8) .0001(8)
P2 .0156(2) .0156(2) .0131(2) .0008(2) .0029(2) -.0007(2)
C211 .0182(10) .0165(9) .0163(9) -.0001(8) .0052(8) .0003(8)
C212 .0177(10) .0195(10) .0235(11) .0007(8) .0082(9) -.0016(9)
C213 .0203(11) .0203(11) .0321(13) .0023(9) .0118(10) .0007(10)
C214 .0186(11) .0248(12) .0302(13) -.0009(9) .0025(10) .0066(10)
C215 .0202(11) .0281(13) .0204(11) -.0043(10) .0003(9) .0022(10)
C216 .0186(10) .0196(10) .0164(9) -.0023(8) .0028(8) -.0009(8)
C221 .0180(10) .0189(10) .0139(9) -.0017(8) .0020(8) -.0011(8)
C222 .0229(11) .0184(11) .0222(11) .0002(9) .0038(9) .0009(9)
C223 .0389(16) .0158(10) .0233(12) -.0011(10) .0063(11) -.0007(9)
C224 .0412(17) .0231(12) .0215(12) -.0129(12) .0032(11) -.0019(10)
C225 .0254(13) .0311(14) .0245(12) -.0114(11) -.0001(10) -.0013(11)
C226 .0181(11) .0270(12) .0208(11) -.0023(9) .0022(9) -.0027(9)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Pd I1 . . 2.6632(3) ?
Pd I2 . . 2.6598(3) ?
Pd P1 . . 2.2680(7) ?
Pd P2 . . 2.2813(7) ?
P1 C111 . . 1.814(3) ?
P1 C121 . . 1.811(3) ?
P1 C1 . . 1.829(3) ?
C111 C112 . . 1.405(4) ?
C111 C116 . . 1.394(3) ?
C112 C113 . . 1.380(4) ?
C112 H112 . . .954 ?
C113 C114 . . 1.394(4) ?
C113 H113 . . .957 ?
C114 C115 . . 1.379(4) ?
C114 H114 . . .954 ?
C115 C116 . . 1.388(4) ?
C115 H115 . . .957 ?
C116 H116 . . .960 ?
C121 C122 . . 1.398(4) ?
C121 C126 . . 1.393(3) ?
C122 C123 . . 1.393(4) ?
C122 H122 . . .950 ?
C123 C124 . . 1.378(4) ?
C123 H123 . . .951 ?
C124 C125 . . 1.386(4) ?
C124 H124 . . .954 ?
C125 C126 . . 1.391(4) ?
C125 H125 . . .960 ?
C126 H126 . . .957 ?
C1 C0 . . 1.522(4) ?
C1 H1a . . .952 ?
C1 H1b . . .957 ?
C0 C2 . . 1.527(4) ?
C0 H0a . . .958 ?
C0 H0b . . .949 ?
C2 P2 . . 1.835(3) ?
C2 H2a . . .963 ?
C2 H2b . . .949 ?
P2 C211 . . 1.812(2) ?
P2 C221 . . 1.817(3) ?
C211 C212 . . 1.401(4) ?
C211 C216 . . 1.392(3) ?
C212 C213 . . 1.386(4) ?
C212 H212 . . .956 ?
C213 C214 . . 1.394(4) ?
C213 H213 . . .955 ?
C214 C215 . . 1.382(5) ?
C214 H214 . . .956 ?
C215 C216 . . 1.387(4) ?
C215 H215 . . .958 ?
C216 H216 . . .958 ?
C221 C222 . . 1.384(4) ?
C221 C226 . . 1.395(4) ?
C222 C223 . . 1.379(4) ?
C222 H222 . . .956 ?
C223 C224 . . 1.385(5) ?
C223 H223 . . .957 ?
C224 C225 . . 1.386(5) ?
C224 H224 . . .958 ?
C225 C226 . . 1.378(4) ?
C225 H225 . . .951 ?
C226 H226 . . .956 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
I1 Pd I2 . . . 91.423(10) ?
I1 Pd P1 . . . 86.50(2) ?
I1 Pd P2 . . . 174.999(19) ?
I2 Pd P1 . . . 177.72(3) ?
I2 Pd P2 . . . 86.853(18) ?
P1 Pd P2 . . . 95.30(3) ?
Pd P1 C111 . . . 112.42(8) ?
Pd P1 C121 . . . 113.97(9) ?
Pd P1 C1 . . . 117.29(9) ?
C111 P1 C121 . . . 109.01(12) ?
C111 P1 C1 . . . 102.69(12) ?
C121 P1 C1 . . . 100.23(11) ?
P1 C111 C112 . . . 120.40(18) ?
P1 C111 C116 . . . 120.34(19) ?
C112 C111 C116 . . . 119.0(2) ?
C111 C112 C113 . . . 120.2(2) ?
C111 C112 H112 . . . 119.9 ?
C113 C112 H112 . . . 119.9 ?
C112 C113 C114 . . . 120.4(3) ?
C112 C113 H113 . . . 119.5 ?
C114 C113 H113 . . . 120.1 ?
C113 C114 C115 . . . 119.6(3) ?
C113 C114 H114 . . . 120.6 ?
C115 C114 H114 . . . 119.9 ?
C114 C115 C116 . . . 120.7(2) ?
C114 C115 H115 . . . 119.3 ?
C116 C115 H115 . . . 120.0 ?
C111 C116 C115 . . . 120.2(2) ?
C111 C116 H116 . . . 120.0 ?
C115 C116 H116 . . . 119.9 ?
P1 C121 C122 . . . 122.74(18) ?
P1 C121 C126 . . . 117.7(2) ?
C122 C121 C126 . . . 119.6(2) ?
C121 C122 C123 . . . 119.4(2) ?
C121 C122 H122 . . . 120.5 ?
C123 C122 H122 . . . 120.1 ?
C122 C123 C124 . . . 121.0(3) ?
C122 C123 H123 . . . 118.9 ?
C124 C123 H123 . . . 120.1 ?
C123 C124 C125 . . . 119.6(3) ?
C123 C124 H124 . . . 119.9 ?
C125 C124 H124 . . . 120.5 ?
C124 C125 C126 . . . 120.3(2) ?
C124 C125 H125 . . . 120.1 ?
C126 C125 H125 . . . 119.6 ?
C121 C126 C125 . . . 120.1(3) ?
C121 C126 H126 . . . 120.1 ?
C125 C126 H126 . . . 119.8 ?
P1 C1 C0 . . . 113.85(17) ?
P1 C1 H1a . . . 108.5 ?
P1 C1 H1b . . . 108.2 ?
C0 C1 H1a . . . 109.0 ?
C0 C1 H1b . . . 108.4 ?
H1a C1 H1b . . . 108.7 ?
C1 C0 C2 . . . 111.0(2) ?
C1 C0 H0a . . . 109.2 ?
C1 C0 H0b . . . 109.4 ?
C2 C0 H0a . . . 109.3 ?
C2 C0 H0b . . . 109.1 ?
H0a C0 H0b . . . 108.8 ?
C0 C2 P2 . . . 115.39(18) ?
C0 C2 H2a . . . 107.7 ?
C0 C2 H2b . . . 108.8 ?
P2 C2 H2a . . . 107.7 ?
P2 C2 H2b . . . 108.55 ?
H2a C2 H2b . . . 108.4 ?
Pd P2 C2 . . . 118.48(9) ?
Pd P2 C211 . . . 111.44(9) ?
Pd P2 C221 . . . 113.26(9) ?
C2 P2 C211 . . . 103.87(13) ?
C2 P2 C221 . . . 100.22(11) ?
C211 P2 C221 . . . 108.49(11) ?
P2 C211 C212 . . . 120.45(17) ?
P2 C211 C216 . . . 120.6(2) ?
C212 C211 C216 . . . 118.9(2) ?
C211 C212 C213 . . . 120.2(2) ?
C211 C212 H212 . . . 120.3 ?
C213 C212 H212 . . . 119.5 ?
C212 C213 C214 . . . 120.2(3) ?
C212 C213 H213 . . . 120.2 ?
C214 C213 H213 . . . 119.6 ?
C213 C214 C215 . . . 119.7(3) ?
C213 C214 H214 . . . 119.4 ?
C215 C214 H214 . . . 120.8 ?
C214 C215 C216 . . . 120.2(2) ?
C214 C215 H215 . . . 119.9 ?
C216 C215 H215 . . . 119.9 ?
C211 C216 C215 . . . 120.7(3) ?
C211 C216 H216 . . . 119.4 ?
C215 C216 H216 . . . 119.9 ?
P2 C221 C222 . . . 125.2(2) ?
P2 C221 C226 . . . 115.6(2) ?
C222 C221 C226 . . . 119.2(2) ?
C221 C222 C223 . . . 120.3(3) ?
C221 C222 H222 . . . 120.0 ?
C223 C222 H222 . . . 119.7 ?
C222 C223 C224 . . . 120.3(3) ?
C222 C223 H223 . . . 119.8 ?
C224 C223 H223 . . . 119.9 ?
C223 C224 C225 . . . 119.8(3) ?
C223 C224 H224 . . . 119.9 ?
C225 C224 H224 . . . 120.3 ?
C224 C225 C226 . . . 119.9(3) ?
C224 C225 H225 . . . 119.6 ?
C226 C225 H225 . . . 120.5 ?
C221 C226 C225 . . . 120.5(3) ?
C221 C226 H226 . . . 119.4 ?
C225 C226 H226 . . . 120.1 ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?

_cell_special_details            
; ?
;

_exptl_special_details           
; ?
;

_diffrn_special_details          
; ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             1480

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              35
_reflns_limit_l_min              -22
_reflns_limit_l_max              22
_reflns_number_observed          ?
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         11.052

_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .054
_refine_ls_wR_factor_all         .05
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_shift/su_mean         .001

#===END