#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/28/7102887.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_7102887
loop_
_publ_author_name
'Shen, Wenting'
'Graule, Sébastien'
'Crassous, Jeanne'
'Lescop, Christophe'
'Gornitzka, Heinz'
'Réau, Régis'
_publ_section_title
;
 Stereoselective coordination of ditopic phospholyl-azahelicenes: a
 novel approach towards structural diversity in chiral pi-conjugated
 assemblies.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              850
_journal_page_last               852
_journal_paper_doi               10.1039/b714340k
_journal_year                    2008
_chemical_formula_sum            'C75.5 H59 Cl3 F12 N2 P2 Pd Sb2'
_chemical_formula_weight         1740.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.695(5)
_cell_length_b                   18.695(5)
_cell_length_c                   81.280(2)
_cell_measurement_temperature    100(2)
_cell_volume                     28408(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2627
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            86356
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             13808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.1074
_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)+(0.0000P)²+1228.4668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2542
_reflns_number_gt                5634
_reflns_number_total             10112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714340k.txt
_cod_data_source_block           compound3b
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_original_formula_sum        'C75.50 H59 Cl3 F12 N2 P2 Pd Sb2'
_cod_database_code               7102887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
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 0.75293(7) 0.04420(7) 0.556361(15) 0.0502(4) Uani 1 1 d . . .
P1 P 0.6878(3) 0.0695(2) 0.57887(5) 0.0542(13) Uani 1 1 d . A .
P2 P 0.8166(2) -0.0524(3) 0.56389(5) 0.0502(12) Uani 1 1 d . . .
N1 N 0.6815(7) 0.1209(7) 0.54590(15) 0.047(3) Uani 1 1 d . A .
N2 N 0.8253(6) 0.0420(7) 0.53646(15) 0.040(3) Uani 1 1 d . . .
C1 C 0.6820(11) 0.1598(10) 0.57322(19) 0.062(5) Uani 1 1 d . A .
C2 C 0.7147(11) 0.2038(10) 0.5835(2) 0.066(5) Uani 1 1 d DU . .
C3 C 0.747(2) 0.2755(12) 0.5809(3) 0.072(7) Uani 0.75(3) 1 d PDU A 1
H3A H 0.7149 0.3032 0.5735 0.087 Uiso 0.75(3) 1 calc PR A 1
H3B H 0.7929 0.2692 0.5750 0.087 Uiso 0.75(3) 1 calc PR A 1
C4 C 0.7603(19) 0.3186(13) 0.5960(3) 0.079(7) Uani 0.75(3) 1 d PDU A 1
H4A H 0.7145 0.3305 0.6015 0.094 Uiso 0.75(3) 1 calc PR A 1
H4B H 0.7850 0.3638 0.5932 0.094 Uiso 0.75(3) 1 calc PR A 1
C5 C 0.8098(16) 0.2707(14) 0.6081(3) 0.079(7) Uani 0.75(3) 1 d PDU A 1
H5A H 0.8552 0.2588 0.6024 0.095 Uiso 0.75(3) 1 calc PR A 1
H5B H 0.8214 0.2985 0.6181 0.095 Uiso 0.75(3) 1 calc PR A 1
C6 C 0.773(2) 0.2048(12) 0.6127(2) 0.067(7) Uani 0.75(3) 1 d PDU A 1
H6A H 0.7361 0.2168 0.6210 0.080 Uiso 0.75(3) 1 calc PR A 1
H6B H 0.8078 0.1725 0.6180 0.080 Uiso 0.75(3) 1 calc PR A 1
C7 C 0.7367(11) 0.1642(11) 0.59879(19) 0.065(5) Uani 1 1 d DU A .
C3' C 0.734(6) 0.281(2) 0.5831(8) 0.073(10) Uani 0.25(3) 1 d PDU A 2
H3'1 H 0.6901 0.3097 0.5847 0.087 Uiso 0.25(3) 1 calc PR A 2
H3'2 H 0.7528 0.2925 0.5720 0.087 Uiso 0.25(3) 1 calc PR A 2
C4' C 0.788(4) 0.304(3) 0.5955(7) 0.075(10) Uani 0.25(3) 1 d PDU A 2
H4'1 H 0.7949 0.3566 0.5951 0.090 Uiso 0.25(3) 1 calc PR A 2
H4'2 H 0.8348 0.2808 0.5933 0.090 Uiso 0.25(3) 1 calc PR A 2
C5' C 0.758(5) 0.280(2) 0.6134(6) 0.077(9) Uani 0.25(3) 1 d PDU A 2
H5'1 H 0.7902 0.2993 0.6221 0.092 Uiso 0.25(3) 1 calc PR A 2
H5'2 H 0.7100 0.3007 0.6151 0.092 Uiso 0.25(3) 1 calc PR A 2
C6' C 0.755(7) 0.203(2) 0.6146(5) 0.068(10) Uani 0.25(3) 1 d PDU A 2
H6'1 H 0.7189 0.1897 0.6230 0.082 Uiso 0.25(3) 1 calc PR A 2
H6'2 H 0.8019 0.1849 0.6185 0.082 Uiso 0.25(3) 1 calc PR A 2
C8 C 0.7256(9) 0.0923(10) 0.59857(17) 0.051(5) Uani 1 1 d . . .
C9 C 0.7322(11) 0.0430(11) 0.61298(19) 0.070(6) Uani 1 1 d . A .
C10 C 0.6929(13) 0.0515(13) 0.6267(2) 0.099(8) Uani 1 1 d . . .
H10 H 0.6572 0.0877 0.6269 0.119 Uiso 1 1 calc R A .
C11 C 0.7026(13) 0.0092(14) 0.6406(3) 0.110(9) Uani 1 1 d . A .
H11 H 0.6742 0.0160 0.6502 0.132 Uiso 1 1 calc R . .
C12 C 0.7540(12) -0.0418(12) 0.6401(2) 0.087(7) Uani 1 1 d . . .
H12 H 0.7601 -0.0721 0.6494 0.105 Uiso 1 1 calc R A .
C13 C 0.7984(9) -0.0519(9) 0.6265(2) 0.060(5) Uani 1 1 d . A .
H13 H 0.8357 -0.0865 0.6266 0.072 Uiso 1 1 calc R . .
C14 C 0.7856(10) -0.0092(11) 0.6128(2) 0.064(5) Uani 1 1 d . . .
H14 H 0.8137 -0.0156 0.6031 0.077 Uiso 1 1 calc R A .
C15 C 0.6610(9) 0.1736(9) 0.55558(19) 0.053(5) Uani 1 1 d . . .
C16 C 0.6191(9) 0.2311(8) 0.55038(18) 0.044(4) Uani 1 1 d . A .
C17 C 0.5888(10) 0.2807(11) 0.5614(2) 0.066(5) Uani 1 1 d . . .
H17 H 0.5938 0.2723 0.5729 0.079 Uiso 1 1 calc R A .
C18 C 0.5532(10) 0.3391(9) 0.5565(2) 0.064(5) Uani 1 1 d . A .
H18 H 0.5280 0.3675 0.5643 0.077 Uiso 1 1 calc R . .
C19 C 0.5535(8) 0.3582(10) 0.5393(2) 0.050(4) Uani 1 1 d . . .
C20 C 0.5246(9) 0.4248(9) 0.5345(2) 0.060(5) Uani 1 1 d . A .
H20 H 0.5018 0.4545 0.5424 0.073 Uiso 1 1 calc R . .
C21 C 0.5297(11) 0.4470(11) 0.5182(2) 0.073(6) Uani 1 1 d . . .
H21 H 0.5101 0.4913 0.5146 0.087 Uiso 1 1 calc R A .
C22 C 0.5653(11) 0.4008(10) 0.5070(2) 0.064(5) Uani 1 1 d . A .
H22 H 0.5711 0.4154 0.4959 0.077 Uiso 1 1 calc R . .
C23 C 0.5908(10) 0.3379(9) 0.5117(2) 0.061(5) Uani 1 1 d . . .
H23 H 0.6159 0.3098 0.5039 0.073 Uiso 1 1 calc R A .
C24 C 0.5824(9) 0.3107(9) 0.52776(19) 0.053(5) Uani 1 1 d . A .
C25 C 0.6113(8) 0.2433(8) 0.53303(19) 0.044(4) Uani 1 1 d . . .
C26 C 0.6285(8) 0.1831(8) 0.52263(18) 0.045(4) Uani 1 1 d . A .
C27 C 0.6025(9) 0.1755(9) 0.50600(17) 0.048(4) Uani 1 1 d . . .
H27 H 0.5723 0.2114 0.5015 0.057 Uiso 1 1 calc R A .
C28 C 0.6203(10) 0.1179(10) 0.4966(2) 0.060(5) Uani 1 1 d . A .
H28 H 0.6076 0.1169 0.4853 0.072 Uiso 1 1 calc R . .
C29 C 0.6564(10) 0.0612(10) 0.5034(2) 0.061(5) Uani 1 1 d . . .
H29 H 0.6673 0.0207 0.4968 0.073 Uiso 1 1 calc R A .
C30 C 0.6773(8) 0.0626(10) 0.51989(19) 0.054(5) Uani 1 1 d . A .
H30 H 0.7019 0.0231 0.5246 0.065 Uiso 1 1 calc R . .
C31 C 0.6620(9) 0.1209(9) 0.52909(19) 0.049(4) Uani 1 1 d . . .
C32 C 0.6021(10) 0.0329(9) 0.58070(19) 0.054(5) Uani 1 1 d . . .
C33 C 0.5765(10) -0.0221(10) 0.5702(2) 0.059(5) Uani 1 1 d . A .
H33 H 0.6087 -0.0427 0.5625 0.071 Uiso 1 1 calc R . .
C34 C 0.5095(12) -0.0462(13) 0.5707(2) 0.082(7) Uani 1 1 d . . .
H34 H 0.4936 -0.0802 0.5628 0.098 Uiso 1 1 calc R A .
C35 C 0.4626(11) -0.0210(13) 0.5828(3) 0.087(7) Uani 1 1 d . A .
H35 H 0.4158 -0.0404 0.5838 0.104 Uiso 1 1 calc R . .
C36 C 0.4845(12) 0.0304(14) 0.5929(2) 0.080(7) Uani 1 1 d . . .
H36 H 0.4517 0.0491 0.6008 0.096 Uiso 1 1 calc R A .
C37 C 0.5531(10) 0.0577(10) 0.5925(2) 0.059(5) Uani 1 1 d . A .
H37 H 0.5672 0.0932 0.6002 0.071 Uiso 1 1 calc R . .
C101 C 0.8322(11) -0.0790(10) 0.54239(19) 0.062(5) Uani 1 1 d . . .
C102 C 0.7980(9) -0.1424(8) 0.5400(2) 0.046(4) Uani 1 1 d . . .
C103 C 0.7815(10) -0.1739(11) 0.5238(2) 0.068(5) Uani 1 1 d . . .
H10A H 0.8262 -0.1929 0.5189 0.081 Uiso 1 1 calc R . .
H10B H 0.7637 -0.1356 0.5164 0.081 Uiso 1 1 calc R . .
C104 C 0.7275(13) -0.2324(12) 0.5243(2) 0.086(7) Uani 1 1 d . . .
H10C H 0.7275 -0.2583 0.5137 0.104 Uiso 1 1 calc R . .
H10D H 0.6793 -0.2116 0.5260 0.104 Uiso 1 1 calc R . .
C105 C 0.7437(12) -0.2847(10) 0.5382(3) 0.080(6) Uani 1 1 d . . .
H10E H 0.7098 -0.3254 0.5376 0.096 Uiso 1 1 calc R . .
H10F H 0.7927 -0.3039 0.5368 0.096 Uiso 1 1 calc R . .
C106 C 0.7375(10) -0.2490(10) 0.5547(2) 0.066(5) Uani 1 1 d . . .
H10G H 0.6862 -0.2443 0.5576 0.079 Uiso 1 1 calc R . .
H10H H 0.7603 -0.2798 0.5631 0.079 Uiso 1 1 calc R . .
C107 C 0.7712(8) -0.1773(9) 0.5552(2) 0.045(4) Uani 1 1 d . . .
C108 C 0.7780(8) -0.1364(9) 0.56887(19) 0.048(4) Uani 1 1 d . . .
C109 C 0.7553(10) -0.1626(9) 0.5855(2) 0.054(5) Uani 1 1 d . . .
C110 C 0.6924(12) -0.1398(12) 0.5925(2) 0.084(7) Uani 1 1 d . . .
H110 H 0.6646 -0.1040 0.5872 0.101 Uiso 1 1 calc R . .
C111 C 0.6699(11) -0.1688(12) 0.6071(3) 0.087(7) Uani 1 1 d . . .
H111 H 0.6245 -0.1557 0.6113 0.105 Uiso 1 1 calc R . .
C112 C 0.7117(11) -0.2163(13) 0.6156(3) 0.084(7) Uani 1 1 d . . .
H112 H 0.6969 -0.2335 0.6261 0.101 Uiso 1 1 calc R . .
C113 C 0.7752(12) -0.2386(11) 0.6089(2) 0.076(6) Uani 1 1 d . . .
H113 H 0.8030 -0.2737 0.6144 0.091 Uiso 1 1 calc R . .
C114 C 0.7996(9) -0.2105(10) 0.5940(2) 0.061(5) Uani 1 1 d . . .
H114 H 0.8451 -0.2235 0.5897 0.074 Uiso 1 1 calc R . .
C115 C 0.8489(8) -0.0187(9) 0.53158(19) 0.041(4) Uani 1 1 d . . .
C116 C 0.8858(9) -0.0279(9) 0.5158(2) 0.051(4) Uani 1 1 d . . .
C117 C 0.9216(9) -0.0911(10) 0.5119(2) 0.059(5) Uani 1 1 d . . .
H117 H 0.9264 -0.1273 0.5201 0.071 Uiso 1 1 calc R . .
C118 C 0.9494(11) -0.1016(13) 0.4969(3) 0.080(7) Uani 1 1 d . . .
H118 H 0.9763 -0.1436 0.4947 0.096 Uiso 1 1 calc R . .
C119 C 0.9385(11) -0.0487(13) 0.4842(2) 0.072(6) Uani 1 1 d . . .
C120 C 0.9606(11) -0.0631(14) 0.4676(3) 0.088(7) Uani 1 1 d . . .
H120 H 0.9861 -0.1057 0.4650 0.105 Uiso 1 1 calc R . .
C121 C 0.9448(16) -0.0157(17) 0.4556(3) 0.101(9) Uani 1 1 d . . .
H121 H 0.9610 -0.0246 0.4448 0.121 Uiso 1 1 calc R . .
C122 C 0.9073(16) 0.0433(18) 0.4586(3) 0.107(9) Uani 1 1 d . . .
H122 H 0.8959 0.0748 0.4498 0.128 Uiso 1 1 calc R . .
C123 C 0.8842(12) 0.0594(14) 0.4746(3) 0.093(7) Uani 1 1 d . . .
H123 H 0.8563 0.1010 0.4765 0.111 Uiso 1 1 calc R . .
C124 C 0.9023(11) 0.0143(12) 0.4879(2) 0.067(6) Uani 1 1 d . . .
C125 C 0.8813(10) 0.0287(10) 0.5049(2) 0.059(5) Uani 1 1 d . . .
C126 C 0.8651(9) 0.0981(10) 0.5111(2) 0.055(5) Uani 1 1 d . . .
C127 C 0.8783(9) 0.1631(11) 0.5035(2) 0.060(5) Uani 1 1 d . . .
H127 H 0.8947 0.1625 0.4925 0.073 Uiso 1 1 calc R . .
C128 C 0.8693(13) 0.2271(13) 0.5109(3) 0.093(7) Uani 1 1 d . . .
H128 H 0.8792 0.2696 0.5049 0.111 Uiso 1 1 calc R . .
C129 C 0.8449(11) 0.2322(10) 0.5276(3) 0.072(6) Uani 1 1 d . . .
H129 H 0.8381 0.2768 0.5330 0.087 Uiso 1 1 calc R . .
C130 C 0.8321(9) 0.1684(10) 0.5352(2) 0.061(5) Uani 1 1 d . . .
H130 H 0.8174 0.1693 0.5464 0.073 Uiso 1 1 calc R . .
C131 C 0.8390(8) 0.1034(9) 0.52771(19) 0.046(4) Uani 1 1 d . . .
C132 C 0.8960(9) -0.0358(10) 0.57552(18) 0.048(4) Uani 1 1 d . . .
C133 C 0.9401(9) -0.0940(9) 0.58090(18) 0.049(4) Uani 1 1 d . . .
H133 H 0.9277 -0.1421 0.5784 0.059 Uiso 1 1 calc R . .
C134 C 0.9998(10) -0.0788(12) 0.5896(2) 0.060(5) Uani 1 1 d . . .
H134 H 1.0282 -0.1174 0.5936 0.072 Uiso 1 1 calc R . .
C135 C 1.0207(11) -0.0114(13) 0.5930(2) 0.064(5) Uani 1 1 d . . .
H135 H 1.0643 -0.0034 0.5987 0.077 Uiso 1 1 calc R . .
C136 C 0.9806(12) 0.0443(12) 0.58835(19) 0.066(6) Uani 1 1 d . . .
H136 H 0.9942 0.0919 0.5910 0.079 Uiso 1 1 calc R . .
C137 C 0.9171(10) 0.0304(12) 0.5793(2) 0.064(5) Uani 1 1 d . . .
H137 H 0.8885 0.0697 0.5759 0.077 Uiso 1 1 calc R . .
Sb1 Sb -0.0097(14) 0.2549(15) 0.56675(4) 0.107(5) Uani 0.50 1 d PDU B -1
F1 F 0.0647(19) 0.3192(17) 0.5645(5) 0.159(16) Uani 0.50 1 d PDU B -1
F2 F 0.0566(16) 0.1819(17) 0.5691(7) 0.150(17) Uani 0.50 1 d PDU B -1
F3 F -0.008(3) 0.269(3) 0.58920(15) 0.15(2) Uani 0.50 1 d PDU B -1
F4 F -0.0839(15) 0.1913(16) 0.5693(4) 0.091(10) Uani 0.50 1 d PDU B -1
F5 F -0.0741(18) 0.3286(15) 0.5644(6) 0.170(18) Uani 0.50 1 d PDU B -1
F6 F -0.011(3) 0.240(2) 0.54434(17) 0.112(12) Uani 0.50 1 d PDU B -1
Sb2 Sb 1.0000 0.7500 0.630612(19) 0.0572(5) Uani 1 2 d SD . .
F21 F 1.0000 0.7500 0.65339(12) 0.109(6) Uani 1 2 d SD . .
F22 F 0.9408(6) 0.6706(6) 0.63054(13) 0.088(3) Uani 1 1 d D . .
F23 F 0.9231(7) 0.8091(6) 0.63099(19) 0.117(5) Uani 1 1 d . . .
F24 F 1.0000 0.7500 0.60793(14) 0.147(10) Uani 1 2 d SD . .
Sb3 Sb 1.0000 0.7500 0.54809(2) 0.0603(5) Uani 1 2 d S . .
F31 F 0.9330(8) 0.7342(7) 0.56421(17) 0.117(5) Uani 1 1 d . . .
F32 F 0.9826(6) 0.8450(5) 0.54782(11) 0.077(3) Uani 1 1 d . . .
F33 F 1.0660(8) 0.7625(8) 0.53201(17) 0.130(5) Uani 1 1 d . . .
Sb4 Sb 0.5077(14) 0.7584(16) 0.54130(2) 0.075(4) Uani 0.50 1 d PDU C -1
F41 F 0.5757(16) 0.6864(18) 0.5402(6) 0.075(9) Uani 0.50 1 d PDU C -1
F42 F 0.557(3) 0.796(3) 0.5590(3) 0.119(11) Uani 0.50 1 d PDU C -1
F43 F 0.5632(12) 0.8133(12) 0.5274(3) 0.094(7) Uani 0.50 1 d PDU C -1
F44 F 0.4411(17) 0.8311(19) 0.5425(5) 0.089(9) Uani 0.50 1 d PDU C -1
F45 F 0.4620(12) 0.7211(12) 0.5232(2) 0.075(6) Uani 0.50 1 d PDU C -1
F46 F 0.452(3) 0.703(3) 0.5551(3) 0.101(8) Uani 0.50 1 d PDU C -1
C201 C 0.251(9) 0.059(4) 0.5591(9) 0.28(2) Uani 0.46(3) 1 d PDU D 1
H20A H 0.2822 0.0871 0.5666 0.335 Uiso 0.46(3) 1 calc PR D 1
H20B H 0.2010 0.0646 0.5628 0.335 Uiso 0.46(3) 1 calc PR D 1
Cl3 Cl 0.2766(19) -0.0338(16) 0.5595(6) 0.38(2) Uani 0.46(3) 1 d PDU D 1
Cl4 Cl 0.2600(19) 0.0938(19) 0.5384(8) 0.271(16) Uani 0.46(3) 1 d PDU D 1
C202 C 0.227(5) 0.085(6) 0.5475(4) 0.26(2) Uani 0.54(3) 1 d PDU D 2
H20C H 0.2294 0.1348 0.5513 0.308 Uiso 0.54(3) 1 calc PR D 2
H20D H 0.1767 0.0683 0.5485 0.308 Uiso 0.54(3) 1 calc PR D 2
Cl3' Cl 0.284(2) 0.0294(14) 0.5602(5) 0.357(17) Uani 0.54(3) 1 d PDU D 2
Cl4' Cl 0.2549(17) 0.0798(17) 0.5261(4) 0.306(15) Uani 0.54(3) 1 d PDU D 2
C200 C 0.510(3) -0.261(4) 0.6578(5) 0.22(3) Uani 0.50 1 d PDU E -1
H20E H 0.4946 -0.2393 0.6683 0.262 Uiso 0.50 1 calc PR E -1
H20F H 0.5392 -0.3036 0.6602 0.262 Uiso 0.50 1 calc PR E -1
Cl1 Cl 0.5621(16) -0.197(3) 0.6462(6) 0.36(3) Uani 0.50 1 d PDU E -1
Cl2 Cl 0.4319(16) -0.2874(17) 0.6461(3) 0.180(10) Uani 0.50 1 d PDU E -1
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 96.3(5) . . ?
N2 Pd1 P2 81.5(4) . . ?
N1 Pd1 P2 168.2(4) . . ?
N2 Pd1 P1 167.4(4) . . ?
N1 Pd1 P1 81.0(4) . . ?
P2 Pd1 P1 103.56(16) . . ?
C32 P1 C1 110.0(9) . . ?
C32 P1 C8 112.1(8) . . ?
C1 P1 C8 91.7(9) . . ?
C32 P1 Pd1 118.9(6) . . ?
C1 P1 Pd1 91.3(5) . . ?
C8 P1 Pd1 124.1(6) . . ?
C108 P2 C132 111.7(8) . . ?
C108 P2 C101 92.4(8) . . ?
C132 P2 C101 114.7(8) . . ?
C108 P2 Pd1 123.9(5) . . ?
C132 P2 Pd1 116.4(6) . . ?
C101 P2 Pd1 92.5(6) . . ?
C15 N1 C31 120.1(13) . . ?
C15 N1 Pd1 116.5(10) . . ?
C31 N1 Pd1 123.1(10) . . ?
C115 N2 C131 121.0(13) . . ?
C115 N2 Pd1 118.4(10) . . ?
C131 N2 Pd1 120.0(10) . . ?
C2 C1 C15 128.0(17) . . ?
C2 C1 P1 113.8(13) . . ?
C15 C1 P1 115.5(13) . . ?
C1 C2 C3 130.9(16) . . ?
C1 C2 C3' 134(2) . . ?
C3 C2 C3' 12(6) . . ?
C1 C2 C7 110.1(17) . . ?
C3 C2 C7 117.1(18) . . ?
C3' C2 C7 116(2) . . ?
C2 C3 C4 116(2) . . ?
C3 C4 C5 107(3) . . ?
C6 C5 C4 111(2) . . ?
C5 C6 C7 116.2(17) . . ?
C8 C7 C2 115.8(16) . . ?
C8 C7 C6' 121(2) . . ?
C2 C7 C6' 122(2) . . ?
C8 C7 C6 124.9(16) . . ?
C2 C7 C6 119.3(18) . . ?
C6' C7 C6 14(6) . . ?
C2 C3' C4' 115(3) . . ?
C3' C4' C5' 107(4) . . ?
C6' C5' C4' 110(3) . . ?
C5' C6' C7 115(3) . . ?
C7 C8 C9 125.9(15) . . ?
C7 C8 P1 107.8(12) . . ?
C9 C8 P1 125.6(14) . . ?
C10 C9 C14 118.9(18) . . ?
C10 C9 C8 122.1(18) . . ?
C14 C9 C8 118.7(15) . . ?
C9 C10 C11 122(2) . . ?
C12 C11 C10 118(2) . . ?
C11 C12 C13 122.9(17) . . ?
C14 C13 C12 117.0(15) . . ?
C13 C14 C9 120.9(15) . . ?
N1 C15 C16 124.0(14) . . ?
N1 C15 C1 111.3(13) . . ?
C16 C15 C1 124.5(14) . . ?
C15 C16 C17 122.6(15) . . ?
C15 C16 C25 118.5(14) . . ?
C17 C16 C25 118.7(14) . . ?
C18 C17 C16 123.1(17) . . ?
C17 C18 C19 119.2(17) . . ?
C24 C19 C20 121.4(16) . . ?
C24 C19 C18 119.5(15) . . ?
C20 C19 C18 119.0(16) . . ?
C21 C20 C19 120.0(17) . . ?
C20 C21 C22 117.4(17) . . ?
C23 C22 C21 121.6(17) . . ?
C22 C23 C24 123.2(17) . . ?
C19 C24 C23 115.7(15) . . ?
C19 C24 C25 120.1(15) . . ?
C23 C24 C25 123.5(15) . . ?
C16 C25 C24 118.1(14) . . ?
C16 C25 C26 115.4(13) . . ?
C24 C25 C26 126.4(14) . . ?
C31 C26 C25 121.3(14) . . ?
C31 C26 C27 114.4(15) . . ?
C25 C26 C27 123.3(14) . . ?
C28 C27 C26 121.3(15) . . ?
C27 C28 C29 120.6(16) . . ?
C28 C29 C30 120.6(17) . . ?
C31 C30 C29 119.1(16) . . ?
C30 C31 N1 118.7(14) . . ?
C30 C31 C26 123.3(15) . . ?
N1 C31 C26 118.1(15) . . ?
C37 C32 C33 115.4(17) . . ?
C37 C32 P1 121.8(14) . . ?
C33 C32 P1 122.8(13) . . ?
C34 C33 C32 123.1(17) . . ?
C33 C34 C35 120(2) . . ?
C36 C35 C34 119(2) . . ?
C35 C36 C37 122.5(19) . . ?
C36 C37 C32 120.1(19) . . ?
C102 C101 C115 133.3(16) . . ?
C102 C101 P2 107.3(13) . . ?
C115 C101 P2 113.2(13) . . ?
C101 C102 C103 125.0(16) . . ?
C101 C102 C107 115.0(14) . . ?
C103 C102 C107 119.9(15) . . ?
C102 C103 C104 114.0(16) . . ?
C103 C104 C105 111.1(18) . . ?
C106 C105 C104 111.1(16) . . ?
C107 C106 C105 113.1(15) . . ?
C108 C107 C106 124.9(15) . . ?
C108 C107 C102 113.8(15) . . ?
C106 C107 C102 121.3(15) . . ?
C107 C108 C109 122.0(16) . . ?
C107 C108 P2 110.5(12) . . ?
C109 C108 P2 127.5(13) . . ?
C110 C109 C114 120.1(16) . . ?
C110 C109 C108 120.9(15) . . ?
C114 C109 C108 119.0(16) . . ?
C111 C110 C109 119.9(19) . . ?
C110 C111 C112 121(2) . . ?
C111 C112 C113 119.2(19) . . ?
C112 C113 C114 120.9(19) . . ?
C113 C114 C109 118.3(17) . . ?
N2 C115 C101 115.1(14) . . ?
N2 C115 C116 122.5(14) . . ?
C101 C115 C116 122.4(15) . . ?
C125 C116 C117 122.4(16) . . ?
C125 C116 C115 116.3(14) . . ?
C117 C116 C115 121.3(16) . . ?
C118 C117 C116 120.9(19) . . ?
C117 C118 C119 120(2) . . ?
C124 C119 C120 120(2) . . ?
C124 C119 C118 119.5(17) . . ?
C120 C119 C118 120(2) . . ?
C121 C120 C119 119(2) . . ?
C122 C121 C120 122(2) . . ?
C121 C122 C123 121(3) . . ?
C122 C123 C124 120(2) . . ?
C119 C124 C123 117.2(18) . . ?
C119 C124 C125 119.4(18) . . ?
C123 C124 C125 123(2) . . ?
C116 C125 C126 118.7(14) . . ?
C116 C125 C124 116.6(17) . . ?
C126 C125 C124 124.2(17) . . ?
C127 C126 C125 126.9(17) . . ?
C127 C126 C131 114.8(17) . . ?
C125 C126 C131 118.0(15) . . ?
C128 C127 C126 123.9(19) . . ?
C127 C128 C129 121.2(19) . . ?
C130 C129 C128 115.1(19) . . ?
C129 C130 C131 124.2(19) . . ?
C130 C131 N2 119.7(15) . . ?
C130 C131 C126 120.7(17) . . ?
N2 C131 C126 119.4(15) . . ?
C137 C132 C133 117.5(17) . . ?
C137 C132 P2 122.0(14) . . ?
C133 C132 P2 120.5(13) . . ?
C134 C133 C132 118.4(17) . . ?
C135 C134 C133 122.8(19) . . ?
C136 C135 C134 121(2) . . ?
C135 C136 C137 118.2(19) . . ?
C132 C137 C136 122.5(18) . . ?
F5 Sb1 F4 90.1(10) . . ?
F5 Sb1 F6 90.0(9) . . ?
F4 Sb1 F6 90.1(9) . . ?
F5 Sb1 F3 90.5(10) . . ?
F4 Sb1 F3 89.9(10) . . ?
F6 Sb1 F3 179.5(14) . . ?
F5 Sb1 F1 89.8(12) . . ?
F4 Sb1 F1 179.4(9) . . ?
F6 Sb1 F1 90.5(9) . . ?
F3 Sb1 F1 89.5(9) . . ?
F5 Sb1 F2 178.9(14) . . ?
F4 Sb1 F2 90.9(11) . . ?
F6 Sb1 F2 90.1(11) . . ?
F3 Sb1 F2 89.4(9) . . ?
F1 Sb1 F2 89.2(10) . . ?
F23 Sb2 F23 178.1(10) 2_765 . ?
F23 Sb2 F24 91.0(5) 2_765 . ?
F23 Sb2 F24 91.0(5) . . ?
F23 Sb2 F22 90.8(6) 2_765 2_765 ?
F23 Sb2 F22 89.2(6) . 2_765 ?
F24 Sb2 F22 89.8(3) . 2_765 ?
F23 Sb2 F22 89.2(6) 2_765 . ?
F23 Sb2 F22 90.8(6) . . ?
F24 Sb2 F22 89.8(3) . . ?
F22 Sb2 F22 179.6(7) 2_765 . ?
F23 Sb2 F21 89.0(5) 2_765 . ?
F23 Sb2 F21 89.0(5) . . ?
F24 Sb2 F21 180.000(2) . . ?
F22 Sb2 F21 90.2(3) 2_765 . ?
F22 Sb2 F21 90.2(3) . . ?
F32 Sb3 F32 178.6(6) . 2_765 ?
F32 Sb3 F33 89.2(6) . . ?
F32 Sb3 F33 89.7(6) 2_765 . ?
F32 Sb3 F33 89.7(6) . 2_765 ?
F32 Sb3 F33 89.2(6) 2_765 2_765 ?
F33 Sb3 F33 87.7(11) . 2_765 ?
F32 Sb3 F31 88.5(5) . 2_765 ?
F32 Sb3 F31 92.5(5) 2_765 2_765 ?
F33 Sb3 F31 91.7(8) . 2_765 ?
F33 Sb3 F31 178.1(6) 2_765 2_765 ?
F32 Sb3 F31 92.5(5) . . ?
F32 Sb3 F31 88.5(5) 2_765 . ?
F33 Sb3 F31 178.1(6) . . ?
F33 Sb3 F31 91.7(8) 2_765 . ?
F31 Sb3 F31 89.0(10) 2_765 . ?
F45 Sb4 F44 90.6(11) . . ?
F45 Sb4 F43 88.9(10) . . ?
F44 Sb4 F43 90.2(10) . . ?
F45 Sb4 F46 90.5(12) . . ?
F44 Sb4 F46 90.1(12) . . ?
F43 Sb4 F46 179.4(12) . . ?
F45 Sb4 F41 90.2(10) . . ?
F44 Sb4 F41 179.0(14) . . ?
F43 Sb4 F41 89.3(11) . . ?
F46 Sb4 F41 90.4(10) . . ?
F45 Sb4 F42 177.5(14) . . ?
F44 Sb4 F42 90.9(9) . . ?
F43 Sb4 F42 89.1(12) . . ?
F46 Sb4 F42 91.5(9) . . ?
F41 Sb4 F42 88.3(11) . . ?
Cl3 C201 Cl4 110(3) . . ?
Cl3' C202 Cl4' 110(3) . . ?
Cl1 C200 Cl2 110(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.109(13) . ?
Pd1 N1 2.136(12) . ?
Pd1 P2 2.247(5) . ?
Pd1 P1 2.249(4) . ?
P1 C32 1.75(2) . ?
P1 C1 1.754(18) . ?
P1 C8 1.801(15) . ?
P2 C108 1.776(17) . ?
P2 C132 1.786(18) . ?
P2 C101 1.840(15) . ?
N1 C15 1.319(19) . ?
N1 C31 1.414(19) . ?
N2 C115 1.280(19) . ?
N2 C131 1.375(19) . ?
C1 C2 1.32(2) . ?
C1 C15 1.51(2) . ?
C2 C3 1.49(3) . ?
C2 C3' 1.49(3) . ?
C2 C7 1.50(2) . ?
C3 C4 1.49(3) . ?
C4 C5 1.62(3) . ?
C5 C6 1.46(3) . ?
C6 C7 1.52(3) . ?
C7 C8 1.36(2) . ?
C7 C6' 1.51(3) . ?
C3' C4' 1.49(4) . ?
C4' C5' 1.62(4) . ?
C5' C6' 1.46(3) . ?
C8 C9 1.50(2) . ?
C9 C10 1.35(2) . ?
C9 C14 1.40(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.35(3) . ?
C12 C13 1.40(2) . ?
C13 C14 1.39(2) . ?
C15 C16 1.39(2) . ?
C16 C17 1.41(2) . ?
C16 C25 1.44(2) . ?
C17 C18 1.34(2) . ?
C18 C19 1.45(2) . ?
C19 C24 1.40(2) . ?
C19 C20 1.41(2) . ?
C20 C21 1.39(2) . ?
C21 C22 1.42(3) . ?
C22 C23 1.33(2) . ?
C23 C24 1.41(2) . ?
C24 C25 1.44(2) . ?
C25 C26 1.44(2) . ?
C26 C31 1.42(2) . ?
C26 C27 1.44(2) . ?
C27 C28 1.36(2) . ?
C28 C29 1.37(2) . ?
C29 C30 1.40(2) . ?
C30 C31 1.35(2) . ?
C32 C37 1.41(2) . ?
C32 C33 1.42(2) . ?
C33 C34 1.33(2) . ?
C34 C35 1.40(3) . ?
C35 C36 1.33(3) . ?
C36 C37 1.38(3) . ?
C101 C102 1.36(2) . ?
C101 C115 1.46(2) . ?
C102 C103 1.48(2) . ?
C102 C107 1.48(2) . ?
C103 C104 1.49(3) . ?
C104 C105 1.52(3) . ?
C105 C106 1.51(3) . ?
C106 C107 1.48(2) . ?
C107 C108 1.35(2) . ?
C108 C109 1.50(2) . ?
C109 C110 1.37(2) . ?
C109 C114 1.40(2) . ?
C110 C111 1.37(3) . ?
C111 C112 1.37(3) . ?
C112 C113 1.37(3) . ?
C113 C114 1.40(2) . ?
C115 C116 1.47(2) . ?
C116 C125 1.38(2) . ?
C116 C117 1.39(2) . ?
C117 C118 1.34(2) . ?
C118 C119 1.45(3) . ?
C119 C124 1.39(3) . ?
C119 C120 1.44(3) . ?
C120 C121 1.35(3) . ?
C121 C122 1.33(3) . ?
C122 C123 1.40(3) . ?
C123 C124 1.41(3) . ?
C124 C125 1.46(2) . ?
C125 C126 1.43(2) . ?
C126 C127 1.39(2) . ?
C126 C131 1.44(2) . ?
C127 C128 1.35(3) . ?
C128 C129 1.44(3) . ?
C129 C130 1.36(2) . ?
C130 C131 1.37(2) . ?
C132 C137 1.34(2) . ?
C132 C133 1.43(2) . ?
C133 C134 1.35(2) . ?
C134 C135 1.35(2) . ?
C135 C136 1.34(3) . ?
C136 C137 1.42(3) . ?
Sb1 F5 1.839(15) . ?
Sb1 F4 1.840(15) . ?
Sb1 F6 1.842(12) . ?
Sb1 F3 1.845(13) . ?
Sb1 F1 1.847(16) . ?
Sb1 F2 1.853(15) . ?
Sb2 F23 1.813(13) 2_765 ?
Sb2 F23 1.813(13) . ?
Sb2 F24 1.843(11) . ?
Sb2 F22 1.851(11) 2_765 ?
Sb2 F22 1.851(11) . ?
Sb2 F21 1.851(10) . ?
Sb3 F32 1.806(10) . ?
Sb3 F32 1.806(10) 2_765 ?
Sb3 F33 1.813(11) . ?
Sb3 F33 1.813(11) 2_765 ?
Sb3 F31 1.837(12) 2_765 ?
Sb3 F31 1.837(12) . ?
Sb4 F45 1.840(14) . ?
Sb4 F44 1.846(16) . ?
Sb4 F43 1.848(15) . ?
Sb4 F46 1.848(16) . ?
Sb4 F41 1.854(16) . ?
Sb4 F42 1.855(15) . ?
C201 Cl3 1.81(3) . ?
C201 Cl4 1.81(3) . ?
C202 Cl3' 1.81(3) . ?
C202 Cl4' 1.81(3) . ?
C200 Cl1 1.80(3) . ?
C200 Cl2 1.81(3) . ?
