#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:23:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178897 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/26/4112606.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_4112606
loop_
_publ_author_name
'Vincent J. Catalano'
'Mark A. Malwitz'
_publ_section_title
;
 Mixed-Metal Metallocryptands. Short Metal-Metal Separations Strengthened
 by a Dipolar Interaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6560
_journal_page_last               6561
_journal_paper_doi               10.1021/ja048800n
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C126 H87 Au F12 N6 P8 Pd Tl'
_chemical_formula_weight         2668.51
_chemical_name_common            1.(PF6)2.3C6H6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   53.796(3)
_cell_length_b                   15.2193(7)
_cell_length_c                   29.8943(13)
_cell_measurement_temperature    123(2)
_cell_volume                     23012.8(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58869
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.006
_exptl_absorpt_correction_T_max  0.6448
_exptl_absorpt_correction_T_min  0.3317
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             10552
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.348
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1395
_refine_ls_number_reflns         20233
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.415
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0526P)²+156.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                17908
_reflns_number_total             20233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048800nsi20040227_034945_1.cif
_cod_data_source_block           monoabs
_cod_original_cell_volume        23012.6(18)
_cod_database_code               4112606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.14905(19) 0.3343(6) 0.9449(4) 0.0203(3) Uani 0.4278(18) 1 d PD
Au2 Au 0.10623(11) 0.6151(3) 1.01999(19) 0.0200(3) Uani 0.5722(18) 1 d PD
Pd1 Pd 0.1048(3) 0.6099(10) 1.0170(5) 0.0200(3) Uani 0.4278(18) 1 d PD
Pd2 Pd 0.1491(3) 0.3391(9) 0.9457(5) 0.0203(3) Uani 0.5722(18) 1 d PD
Tl1 Tl 0.125789(6) 0.47332(2) 0.978570(10) 0.04193(9) Uani 1 1 d D
P1 P 0.11440(3) 0.30698(11) 0.87463(5) 0.0237(3) Uani 1 1 d .
P2 P 0.09612(3) 0.51982(10) 1.07322(5) 0.0234(3) Uani 1 1 d .
P3 P 0.18399(3) 0.42464(10) 0.94147(5) 0.0212(3) Uani 1 1 d .
P4 P 0.06957(3) 0.64395(10) 0.95000(5) 0.0213(3) Uani 1 1 d .
P5 P 0.15196(3) 0.24239(10) 1.00914(5) 0.0218(3) Uani 1 1 d .
P6 P 0.14335(3) 0.70296(10) 1.03981(6) 0.0255(3) Uani 1 1 d .
P7 P 0.04608(5) 0.98533(14) 0.13952(8) 0.0476(5) Uani 1 1 d .
P8 P 0.30578(5) 0.61088(19) 0.24598(15) 0.0872(11) Uani 1 1 d .
N1 N 0.08200(10) 0.3182(3) 0.92552(17) 0.0229(11) Uani 1 1 d .
N2 N 0.07614(10) 0.3961(3) 1.00583(17) 0.0234(11) Uani 1 1 d .
N3 N 0.14928(10) 0.5522(3) 0.90006(17) 0.0218(10) Uani 1 1 d .
N4 N 0.10273(9) 0.6309(3) 0.90044(17) 0.0211(10) Uani 1 1 d .
N5 N 0.17212(9) 0.3768(3) 1.06828(17) 0.0220(10) Uani 1 1 d .
N6 N 0.17192(10) 0.5586(3) 1.07549(17) 0.0233(11) Uani 1 1 d .
F1 F 0.04811(13) 1.0711(4) 0.1112(2) 0.0826(18) Uani 1 1 d .
F2 F 0.0635(3) 0.9399(7) 0.1164(4) 0.200(7) Uani 1 1 d .
F3 F 0.0435(3) 0.9025(5) 0.1679(4) 0.175(5) Uani 1 1 d .
F4 F 0.0279(2) 1.0337(6) 0.1604(5) 0.189(6) Uani 1 1 d .
F5 F 0.0237(3) 0.9580(10) 0.0966(5) 0.244(8) Uani 1 1 d .
F6 F 0.0697(2) 1.0138(9) 0.1807(3) 0.192(6) Uani 1 1 d .
F7 F 0.2898(3) 0.6098(7) 0.1928(3) 0.176(5) Uani 1 1 d .
F8 F 0.28006(14) 0.6408(6) 0.2531(3) 0.123(3) Uani 1 1 d .
F9 F 0.3199(2) 0.6207(7) 0.3043(4) 0.158(4) Uani 1 1 d .
F10 F 0.33267(16) 0.5793(8) 0.2469(6) 0.224(7) Uani 1 1 d .
F11 F 0.2975(2) 0.5152(6) 0.2499(5) 0.195(6) Uani 1 1 d .
F12 F 0.31404(15) 0.7083(5) 0.2441(3) 0.111(3) Uani 1 1 d .
C1 C 0.08398(12) 0.2801(4) 0.8869(2) 0.0249(13) Uani 1 1 d .
C2 C 0.06548(12) 0.2191(4) 0.8586(2) 0.0289(14) Uani 1 1 d .
H2A H 0.0673 0.1958 0.8304 0.035 Uiso 1 1 calc R
C3 C 0.04498(13) 0.1945(5) 0.8729(2) 0.0311(14) Uani 1 1 d .
H3A H 0.0324 0.1527 0.8549 0.037 Uiso 1 1 calc R
C4 C 0.04249(12) 0.2310(4) 0.9141(2) 0.0289(14) Uani 1 1 d .
C5 C 0.06140(12) 0.2941(4) 0.9393(2) 0.0240(13) Uani 1 1 d .
C6 C 0.05908(12) 0.3328(4) 0.9823(2) 0.0251(13) Uani 1 1 d .
C7 C 0.03833(13) 0.3025(4) 0.9980(2) 0.0304(14) Uani 1 1 d .
C8 C 0.03582(14) 0.3408(5) 1.0387(3) 0.0362(16) Uani 1 1 d .
H8A H 0.0224 0.3217 1.0504 0.043 Uiso 1 1 calc R
C9 C 0.05281(14) 0.4057(5) 1.0615(2) 0.0347(16) Uani 1 1 d .
H9A H 0.0510 0.4331 1.0888 0.042 Uiso 1 1 calc R
C10 C 0.07304(13) 0.4318(4) 1.0445(2) 0.0265(13) Uani 1 1 d .
C11 C 0.02198(13) 0.2030(5) 0.9318(3) 0.0345(15) Uani 1 1 d .
H11A H 0.0096 0.1599 0.9148 0.041 Uiso 1 1 calc R
C12 C 0.02013(13) 0.2367(5) 0.9717(2) 0.0338(15) Uani 1 1 d .
H12A H 0.0066 0.2168 0.9829 0.041 Uiso 1 1 calc R
C13 C 0.17187(12) 0.5162(4) 0.9000(2) 0.0226(12) Uani 1 1 d .
C14 C 0.18531(12) 0.5455(4) 0.8695(2) 0.0273(14) Uani 1 1 d .
H14A H 0.2016 0.5195 0.8707 0.033 Uiso 1 1 calc R
C15 C 0.17449(13) 0.6119(4) 0.8382(2) 0.0299(14) Uani 1 1 d .
H15A H 0.1833 0.6327 0.8176 0.036 Uiso 1 1 calc R
C16 C 0.15043(12) 0.6493(4) 0.8366(2) 0.0245(13) Uani 1 1 d .
C17 C 0.13839(12) 0.6169(4) 0.8685(2) 0.0222(12) Uani 1 1 d .
C18 C 0.11324(12) 0.6545(4) 0.8670(2) 0.0226(12) Uani 1 1 d .
C19 C 0.10104(13) 0.7182(4) 0.8318(2) 0.0273(13) Uani 1 1 d .
C20 C 0.07681(13) 0.7525(4) 0.8301(2) 0.0298(14) Uani 1 1 d .
H20A H 0.0677 0.7927 0.8057 0.036 Uiso 1 1 calc R
C21 C 0.06601(13) 0.7282(4) 0.8637(2) 0.0287(14) Uani 1 1 d .
H21A H 0.0495 0.7510 0.8632 0.034 Uiso 1 1 calc R
C22 C 0.08014(11) 0.6687(4) 0.8988(2) 0.0217(12) Uani 1 1 d .
C23 C 0.13769(13) 0.7163(4) 0.8024(2) 0.0309(14) Uani 1 1 d .
H23A H 0.1462 0.7382 0.7817 0.037 Uiso 1 1 calc R
C24 C 0.11405(13) 0.7480(4) 0.7995(2) 0.0317(15) Uani 1 1 d .
H24A H 0.1057 0.7906 0.7760 0.038 Uiso 1 1 calc R
C25 C 0.17191(12) 0.2893(4) 1.0668(2) 0.0233(12) Uani 1 1 d .
C26 C 0.18718(12) 0.2365(4) 1.1047(2) 0.0274(13) Uani 1 1 d .
H26A H 0.1854 0.1743 1.1032 0.033 Uiso 1 1 calc R
C27 C 0.20453(13) 0.2763(4) 1.1435(2) 0.0296(14) Uani 1 1 d .
H27A H 0.2149 0.2421 1.1698 0.036 Uiso 1 1 calc R
C28 C 0.20708(12) 0.3683(4) 1.1447(2) 0.0269(14) Uani 1 1 d .
C29 C 0.18938(11) 0.4161(4) 1.1069(2) 0.0221(12) Uani 1 1 d .
C30 C 0.19075(12) 0.5111(4) 1.1086(2) 0.0240(13) Uani 1 1 d .
C31 C 0.21142(12) 0.5524(4) 1.1456(2) 0.0281(14) Uani 1 1 d .
C32 C 0.21303(13) 0.6436(5) 1.1461(2) 0.0334(15) Uani 1 1 d .
H32A H 0.2273 0.6725 1.1692 0.040 Uiso 1 1 calc R
C33 C 0.19387(14) 0.6915(5) 1.1130(2) 0.0349(15) Uani 1 1 d .
H33A H 0.1946 0.7539 1.1130 0.042 Uiso 1 1 calc R
C34 C 0.17304(12) 0.6459(4) 1.0790(2) 0.0251(13) Uani 1 1 d .
C35 C 0.22703(13) 0.4118(5) 1.1819(2) 0.0315(15) Uani 1 1 d .
H35A H 0.2387 0.3784 1.2072 0.038 Uiso 1 1 calc R
C36 C 0.22959(13) 0.5002(5) 1.1819(2) 0.0338(15) Uani 1 1 d .
H36A H 0.2436 0.5279 1.2063 0.041 Uiso 1 1 calc R
C37 C 0.12043(13) 0.2118(4) 0.8419(2) 0.0289(14) Uani 1 1 d .
C38 C 0.13958(14) 0.1515(5) 0.8657(3) 0.0372(16) Uani 1 1 d .
H38A H 0.1484 0.1575 0.8990 0.045 Uiso 1 1 calc R
C39 C 0.14607(16) 0.0827(5) 0.8418(3) 0.051(2) Uani 1 1 d .
H39A H 0.1592 0.0418 0.8588 0.061 Uiso 1 1 calc R
C40 C 0.13369(19) 0.0727(6) 0.7938(4) 0.058(3) Uani 1 1 d .
H40A H 0.1385 0.0259 0.7774 0.070 Uiso 1 1 calc R
C41 C 0.11412(18) 0.1313(6) 0.7693(3) 0.052(2) Uani 1 1 d .
H41A H 0.1051 0.1235 0.7362 0.062 Uiso 1 1 calc R
C42 C 0.10768(15) 0.2014(5) 0.7930(2) 0.0389(17) Uani 1 1 d .
H42A H 0.0946 0.2424 0.7760 0.047 Uiso 1 1 calc R
C43 C 0.10422(12) 0.3914(4) 0.8288(2) 0.0262(13) Uani 1 1 d .
C44 C 0.12266(14) 0.4185(5) 0.8077(2) 0.0341(15) Uani 1 1 d .
H44A H 0.1394 0.3903 0.8161 0.041 Uiso 1 1 calc R
C45 C 0.11651(15) 0.4859(5) 0.7748(2) 0.0386(17) Uani 1 1 d .
H45A H 0.1289 0.5030 0.7601 0.046 Uiso 1 1 calc R
C46 C 0.09289(17) 0.5280(5) 0.7632(2) 0.0422(19) Uani 1 1 d .
H46A H 0.0892 0.5756 0.7414 0.051 Uiso 1 1 calc R
C47 C 0.07413(16) 0.5022(5) 0.7831(2) 0.0393(17) Uani 1 1 d .
H47A H 0.0575 0.5313 0.7744 0.047 Uiso 1 1 calc R
C48 C 0.07989(14) 0.4331(5) 0.8158(2) 0.0317(15) Uani 1 1 d .
H48A H 0.0671 0.4147 0.8293 0.038 Uiso 1 1 calc R
C49 C 0.07896(12) 0.5863(4) 1.1050(2) 0.0240(13) Uani 1 1 d .
C50 C 0.06247(13) 0.6545(5) 1.0800(2) 0.0317(15) Uani 1 1 d .
H50A H 0.0586 0.6597 1.0466 0.038 Uiso 1 1 calc R
C51 C 0.05183(13) 0.7138(5) 1.1031(2) 0.0334(15) Uani 1 1 d .
H51A H 0.0408 0.7600 1.0859 0.040 Uiso 1 1 calc R
C52 C 0.05734(14) 0.7056(5) 1.1524(2) 0.0340(15) Uani 1 1 d .
H52A H 0.0506 0.7473 1.1690 0.041 Uiso 1 1 calc R
C53 C 0.07246(14) 0.6372(5) 1.1763(2) 0.0345(15) Uani 1 1 d .
H53A H 0.0754 0.6300 1.2093 0.041 Uiso 1 1 calc R
C54 C 0.08357(13) 0.5778(4) 1.1534(2) 0.0302(14) Uani 1 1 d .
H54A H 0.0943 0.5313 1.1708 0.036 Uiso 1 1 calc R
C55 C 0.12085(13) 0.4628(4) 1.1220(2) 0.0300(15) Uani 1 1 d .
C56 C 0.11879(18) 0.3752(5) 1.1327(2) 0.0449(19) Uani 1 1 d .
H56A H 0.1042 0.3417 1.1133 0.054 Uiso 1 1 calc R
C57 C 0.1376(2) 0.3356(6) 1.1710(3) 0.058(2) Uani 1 1 d .
H57A H 0.1358 0.2757 1.1782 0.070 Uiso 1 1 calc R
C58 C 0.15899(19) 0.3834(7) 1.1984(3) 0.057(3) Uani 1 1 d .
H58A H 0.1722 0.3561 1.2242 0.068 Uiso 1 1 calc R
C59 C 0.16128(15) 0.4712(6) 1.1885(3) 0.048(2) Uani 1 1 d .
H59A H 0.1760 0.5042 1.2079 0.057 Uiso 1 1 calc R
C60 C 0.14237(14) 0.5115(5) 1.1505(2) 0.0379(17) Uani 1 1 d .
H60A H 0.1440 0.5718 1.1439 0.046 Uiso 1 1 calc R
C61 C 0.20493(12) 0.3609(4) 0.9160(2) 0.0241(13) Uani 1 1 d .
C62 C 0.23175(13) 0.3755(5) 0.9277(3) 0.0355(16) Uani 1 1 d .
H62A H 0.2400 0.4219 0.9487 0.043 Uiso 1 1 calc R
C63 C 0.24676(14) 0.3216(5) 0.9084(3) 0.0403(17) Uani 1 1 d .
H63A H 0.2652 0.3320 0.9163 0.048 Uiso 1 1 calc R
C64 C 0.23504(14) 0.2545(5) 0.8786(2) 0.0382(16) Uani 1 1 d .
H64A H 0.2453 0.2179 0.8659 0.046 Uiso 1 1 calc R
C65 C 0.20827(14) 0.2396(5) 0.8667(3) 0.0382(17) Uani 1 1 d .
H65A H 0.2000 0.1934 0.8454 0.046 Uiso 1 1 calc R
C66 C 0.19354(14) 0.2921(5) 0.8858(2) 0.0331(15) Uani 1 1 d .
H66A H 0.1752 0.2809 0.8780 0.040 Uiso 1 1 calc R
C67 C 0.20900(12) 0.4776(4) 0.9923(2) 0.0252(13) Uani 1 1 d .
C68 C 0.21659(13) 0.5644(4) 0.9913(2) 0.0330(15) Uani 1 1 d .
H68A H 0.2084 0.5990 0.9638 0.040 Uiso 1 1 calc R
C69 C 0.23601(14) 0.6014(5) 1.0299(3) 0.0388(17) Uani 1 1 d .
H69A H 0.2408 0.6612 1.0288 0.047 Uiso 1 1 calc R
C70 C 0.24838(13) 0.5521(5) 1.0700(2) 0.0356(16) Uani 1 1 d .
H70A H 0.2616 0.5776 1.0965 0.043 Uiso 1 1 calc R
C71 C 0.24129(13) 0.4653(5) 1.0709(2) 0.0333(15) Uani 1 1 d .
H71A H 0.2499 0.4307 1.0983 0.040 Uiso 1 1 calc R
C72 C 0.22174(12) 0.4276(5) 1.0326(2) 0.0295(14) Uani 1 1 d .
H72A H 0.2171 0.3677 1.0339 0.035 Uiso 1 1 calc R
C73 C 0.05125(12) 0.7419(4) 0.9566(2) 0.0253(13) Uani 1 1 d .
C74 C 0.02501(13) 0.7558(4) 0.9291(2) 0.0321(15) Uani 1 1 d .
H74A H 0.0160 0.7147 0.9052 0.039 Uiso 1 1 calc R
C75 C 0.01189(15) 0.8307(5) 0.9367(3) 0.0413(18) Uani 1 1 d .
H75A H -0.0060 0.8409 0.9174 0.050 Uiso 1 1 calc R
C76 C 0.02478(17) 0.8899(5) 0.9720(3) 0.046(2) Uani 1 1 d .
H76A H 0.0158 0.9404 0.9773 0.055 Uiso 1 1 calc R
C77 C 0.05077(17) 0.8753(5) 0.9994(3) 0.0439(19) Uani 1 1 d .
H77A H 0.0596 0.9154 1.0240 0.053 Uiso 1 1 calc R
C78 C 0.06417(14) 0.8024(4) 0.9915(2) 0.0323(15) Uani 1 1 d .
H78A H 0.0822 0.7939 1.0100 0.039 Uiso 1 1 calc R
C79 C 0.04373(12) 0.5616(4) 0.9270(2) 0.0244(13) Uani 1 1 d .
C80 C 0.04253(14) 0.5114(5) 0.8880(2) 0.0351(16) Uani 1 1 d .
H80A H 0.0545 0.5224 0.8715 0.042 Uiso 1 1 calc R
C81 C 0.02384(15) 0.4443(5) 0.8725(3) 0.0441(18) Uani 1 1 d .
H81A H 0.0236 0.4084 0.8463 0.053 Uiso 1 1 calc R
C82 C 0.00564(14) 0.4301(5) 0.8952(3) 0.0427(18) Uani 1 1 d .
H82A H -0.0075 0.3858 0.8841 0.051 Uiso 1 1 calc R
C83 C 0.00670(14) 0.4809(5) 0.9341(3) 0.0388(17) Uani 1 1 d .
H83A H -0.0058 0.4718 0.9497 0.047 Uiso 1 1 calc R
C84 C 0.02595(13) 0.5448(4) 0.9505(2) 0.0323(15) Uani 1 1 d .
H84A H 0.0270 0.5776 0.9782 0.039 Uiso 1 1 calc R
C85 C 0.17210(12) 0.1499(4) 1.0020(2) 0.0236(13) Uani 1 1 d .
C86 C 0.16626(13) 0.0627(4) 1.0066(3) 0.0335(15) Uani 1 1 d .
H86A H 0.1524 0.0479 1.0180 0.040 Uiso 1 1 calc R
C87 C 0.18057(16) -0.0033(5) 0.9945(3) 0.0439(19) Uani 1 1 d .
H87A H 0.1760 -0.0631 0.9968 0.053 Uiso 1 1 calc R
C88 C 0.20140(15) 0.0169(5) 0.9790(3) 0.0381(16) Uani 1 1 d .
H88A H 0.2112 -0.0286 0.9710 0.046 Uiso 1 1 calc R
C89 C 0.20771(13) 0.1035(5) 0.9753(2) 0.0328(15) Uani 1 1 d .
H89A H 0.2221 0.1182 0.9650 0.039 Uiso 1 1 calc R
C90 C 0.19312(12) 0.1692(4) 0.9864(2) 0.0298(14) Uani 1 1 d .
H90A H 0.1975 0.2288 0.9835 0.036 Uiso 1 1 calc R
C91 C 0.12428(12) 0.1892(4) 1.0209(2) 0.0250(13) Uani 1 1 d .
C92 C 0.12102(14) 0.1950(4) 1.0649(2) 0.0319(15) Uani 1 1 d .
H92A H 0.1334 0.2269 1.0899 0.038 Uiso 1 1 calc R
C93 C 0.09965(16) 0.1543(5) 1.0725(3) 0.0416(18) Uani 1 1 d .
H93A H 0.0974 0.1592 1.1026 0.050 Uiso 1 1 calc R
C94 C 0.08177(14) 0.1071(5) 1.0367(3) 0.0390(17) Uani 1 1 d .
H94A H 0.0672 0.0792 1.0420 0.047 Uiso 1 1 calc R
C95 C 0.08506(13) 0.1001(4) 0.9930(3) 0.0339(15) Uani 1 1 d .
H95A H 0.0728 0.0671 0.9682 0.041 Uiso 1 1 calc R
C96 C 0.10642(13) 0.1416(4) 0.9850(2) 0.0301(14) Uani 1 1 d .
H96A H 0.1086 0.1369 0.9549 0.036 Uiso 1 1 calc R
C97 C 0.13987(14) 0.7967(4) 1.0754(2) 0.0323(15) Uani 1 1 d .
C98 C 0.12300(14) 0.7883(5) 1.1017(3) 0.0383(16) Uani 1 1 d .
H98A H 0.1140 0.7343 1.1011 0.046 Uiso 1 1 calc R
C99 C 0.11919(17) 0.8577(6) 1.1287(3) 0.051(2) Uani 1 1 d .
H99A H 0.1072 0.8519 1.1456 0.061 Uiso 1 1 calc R
C100 C 0.1330(2) 0.9355(6) 1.1311(3) 0.065(3) Uani 1 1 d .
H10A H 0.1302 0.9835 1.1492 0.078 Uiso 1 1 calc R
C101 C 0.1510(2) 0.9434(5) 1.1071(4) 0.066(3) Uani 1 1 d .
H10B H 0.1610 0.9958 1.1100 0.079 Uiso 1 1 calc R
C102 C 0.1543(2) 0.8750(5) 1.0788(3) 0.054(2) Uani 1 1 d .
H10C H 0.1663 0.8811 1.0619 0.065 Uiso 1 1 calc R
C103 C 0.15349(13) 0.7529(4) 0.9935(2) 0.0293(14) Uani 1 1 d .
C104 C 0.13511(14) 0.8021(5) 0.9582(2) 0.0368(16) Uani 1 1 d .
H10D H 0.1180 0.8116 0.9599 0.044 Uiso 1 1 calc R
C105 C 0.14134(16) 0.8373(5) 0.9207(3) 0.0443(19) Uani 1 1 d .
H10E H 0.1285 0.8709 0.8970 0.053 Uiso 1 1 calc R
C106 C 0.16628(18) 0.8240(5) 0.9173(3) 0.0455(19) Uani 1 1 d .
H10F H 0.1705 0.8471 0.8912 0.055 Uiso 1 1 calc R
C107 C 0.18487(17) 0.7765(5) 0.9528(3) 0.0445(19) Uani 1 1 d .
H10G H 0.2020 0.7676 0.9511 0.053 Uiso 1 1 calc R
C108 C 0.17861(14) 0.7414(4) 0.9909(3) 0.0349(15) Uani 1 1 d .
H10H H 0.1916 0.7095 1.0151 0.042 Uiso 1 1 calc R
C1S C 0.0398(2) 0.9736(7) 0.7908(4) 0.067(3) Uani 1 1 d .
H1SA H 0.0269 0.9753 0.7597 0.080 Uiso 1 1 calc R
C2S C 0.03206(19) 0.9542(6) 0.8293(5) 0.075(3) Uani 1 1 d .
H2SA H 0.0141 0.9412 0.8247 0.090 Uiso 1 1 calc R
C3S C 0.0508(2) 0.9539(5) 0.8751(3) 0.055(2) Uani 1 1 d .
H3SA H 0.0458 0.9415 0.9020 0.066 Uiso 1 1 calc R
C4S C 0.07641(18) 0.9715(5) 0.8805(3) 0.052(2) Uani 1 1 d .
H4SA H 0.0895 0.9711 0.9113 0.062 Uiso 1 1 calc R
C5S C 0.08361(18) 0.9903(5) 0.8409(3) 0.053(2) Uani 1 1 d .
H5SA H 0.1015 1.0034 0.8448 0.064 Uiso 1 1 calc R
C6S C 0.0649(2) 0.9898(6) 0.7968(3) 0.059(2) Uani 1 1 d .
H6SA H 0.0699 1.0013 0.7698 0.071 Uiso 1 1 calc R
C7S C 0.1813(3) 0.6447(11) 0.2640(6) 0.047(4) Uiso 0.50 1 d PU
C8S C 0.2083(3) 0.6455(11) 0.2691(6) 0.044(4) Uiso 0.50 1 d PU
C9S C 0.21860(18) 0.7303(7) 0.2529(3) 0.0046(18) Uiso 0.50 1 d PU
C10S C 0.2123(2) 0.7685(9) 0.2437(4) 0.023(3) Uiso 0.50 1 d PU
C11S C 0.1765(3) 0.7935(11) 0.2350(6) 0.045(4) Uiso 0.50 1 d PU
C12S C 0.1568(2) 0.7212(8) 0.2373(4) 0.026(3) Uiso 0.50 1 d PU
C13S C 0.0514(3) 0.3294(10) 0.1728(6) 0.044(4) Uiso 0.50 1 d PU
C14S C 0.0475(3) 0.2498(10) 0.1830(5) 0.044(3) Uiso 0.50 1 d PU
C15S C 0.0288(3) 0.2249(11) 0.1966(6) 0.049(4) Uiso 0.50 1 d PU
C16S C 0.0111(4) 0.2765(14) 0.2018(7) 0.067(5) Uiso 0.50 1 d P
C17S C 0.0159(3) 0.3749(11) 0.1892(6) 0.051(4) Uiso 0.50 1 d P
C18S C 0.0303(2) 0.3762(7) 0.1717(4) 0.020(2) Uiso 0.50 1 d P
C19S C 0.2485(4) 0.9187(12) 0.1805(6) 0.054(4) Uiso 0.50 1 d PU
C20S C 0.2341(5) 0.9668(16) 0.1479(9) 0.080(6) Uiso 0.50 1 d PU
C21S C 0.2294(3) 0.9501(12) 0.1080(6) 0.051(4) Uiso 0.50 1 d PU
C22S C 0.2377(3) 0.8879(9) 0.0898(5) 0.033(3) Uiso 0.50 1 d PU
C23S C 0.2531(4) 0.8249(13) 0.1177(7) 0.058(4) Uiso 0.50 1 d PU
C24S C 0.2591(3) 0.8476(9) 0.1771(5) 0.035(3) Uiso 0.50 1 d PU
C25S C 0.0000 0.3618(9) 0.7500 0.061(4) Uani 1 2 d S
H25A H 0.0000 0.4242 0.7500 0.073 Uiso 1 2 calc SR
C26S C 0.01893(19) 0.3158(7) 0.7369(3) 0.060(3) Uani 1 1 d .
H26B H 0.0319 0.3465 0.7280 0.072 Uiso 1 1 calc R
C27S C 0.01849(18) 0.2262(7) 0.7370(3) 0.057(2) Uani 1 1 d .
H27B H 0.0312 0.1944 0.7278 0.069 Uiso 1 1 calc R
C28S C 0.0000 0.1818(9) 0.7500 0.055(3) Uani 1 2 d S
H28A H 0.0000 0.1194 0.7500 0.067 Uiso 1 2 calc SR
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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
P1 Au1 P5 116.4(4) . .
P1 Au1 P3 118.0(4) . .
P5 Au1 P3 123.6(4) . .
P1 Au1 Tl1 98.1(3) . .
P5 Au1 Tl1 94.0(3) . .
P3 Au1 Tl1 92.0(3) . .
P6 Au2 P2 124.3(2) . .
P6 Au2 P4 120.4(3) . .
P2 Au2 P4 113.3(2) . .
P6 Au2 Tl1 97.7(2) . .
P2 Au2 Tl1 91.80(18) . .
P4 Au2 Tl1 94.33(16) . .
P4 Pd1 P2 116.9(6) . .
P4 Pd1 P6 119.3(7) . .
P2 Pd1 P6 120.3(6) . .
P4 Pd1 Tl1 97.9(5) . .
P2 Pd1 Tl1 93.8(5) . .
P6 Pd1 Tl1 97.1(5) . .
P3 Pd2 P5 124.1(6) . .
P3 Pd2 P1 118.3(7) . .
P5 Pd2 P1 114.1(6) . .
P3 Pd2 Tl1 94.5(5) . .
P5 Pd2 Tl1 95.1(5) . .
P1 Pd2 Tl1 99.1(5) . .
Pd2 Tl1 Pd1 176.5(4) . .
Pd2 Tl1 Au1 0.9(5) . .
Pd1 Tl1 Au1 176.8(4) . .
Pd2 Tl1 Au2 174.5(3) . .
Pd1 Tl1 Au2 2.1(4) . .
Au1 Tl1 Au2 175.0(2) . .
C43 P1 C37 102.5(3) . .
C43 P1 C1 104.3(3) . .
C37 P1 C1 105.2(3) . .
C43 P1 Au1 119.8(3) . .
C37 P1 Au1 113.0(3) . .
C1 P1 Au1 110.7(3) . .
C43 P1 Pd2 118.4(4) . .
C37 P1 Pd2 114.5(4) . .
C1 P1 Pd2 110.6(4) . .
Au1 P1 Pd2 1.7(6) . .
C55 P2 C10 102.7(3) . .
C55 P2 C49 101.9(3) . .
C10 P2 C49 105.4(3) . .
C55 P2 Pd1 125.8(4) . .
C10 P2 Pd1 111.2(4) . .
C49 P2 Pd1 107.9(4) . .
C55 P2 Au2 124.1(3) . .
C10 P2 Au2 114.3(2) . .
C49 P2 Au2 106.4(2) . .
Pd1 P2 Au2 3.0(4) . .
C13 P3 C61 104.4(3) . .
C13 P3 C67 102.5(3) . .
C61 P3 C67 101.2(3) . .
C13 P3 Pd2 110.9(4) . .
C61 P3 Pd2 110.3(4) . .
C67 P3 Pd2 125.3(4) . .
C13 P3 Au1 111.6(3) . .
C61 P3 Au1 108.7(3) . .
C67 P3 Au1 126.1(3) . .
Pd2 P3 Au1 1.6(5) . .
C79 P4 C73 103.3(3) . .
C79 P4 C22 103.8(3) . .
C73 P4 C22 104.6(3) . .
C79 P4 Pd1 118.0(4) . .
C73 P4 Pd1 113.8(4) . .
C22 P4 Pd1 111.9(5) . .
C79 P4 Au2 120.2(2) . .
C73 P4 Au2 111.7(2) . .
C22 P4 Au2 111.7(2) . .
Pd1 P4 Au2 2.4(5) . .
C91 P5 C85 103.6(3) . .
C91 P5 C25 104.2(3) . .
C85 P5 C25 103.2(3) . .
C91 P5 Au1 126.2(3) . .
C85 P5 Au1 103.9(3) . .
C25 P5 Au1 113.1(3) . .
C91 P5 Pd2 126.5(4) . .
C85 P5 Pd2 105.3(4) . .
C25 P5 Pd2 111.5(4) . .
Au1 P5 Pd2 1.8(5) . .
C103 P6 C97 103.5(3) . .
C103 P6 C34 105.1(3) . .
C97 P6 C34 103.6(3) . .
C103 P6 Au2 120.3(3) . .
C97 P6 Au2 110.5(3) . .
C34 P6 Au2 112.2(3) . .
C103 P6 Pd1 118.9(4) . .
C97 P6 Pd1 112.0(4) . .
C34 P6 Pd1 112.3(4) . .
Au2 P6 Pd1 1.7(5) . .
F5 P7 F6 176.3(9) . .
F5 P7 F2 85.7(10) . .
F6 P7 F2 91.3(9) . .
F5 P7 F4 92.5(10) . .
F6 P7 F4 90.3(8) . .
F2 P7 F4 177.1(7) . .
F5 P7 F3 92.7(7) . .
F6 P7 F3 89.7(7) . .
F2 P7 F3 93.6(6) . .
F4 P7 F3 88.8(5) . .
F5 P7 F1 87.3(6) . .
F6 P7 F1 90.4(5) . .
F2 P7 F1 88.1(5) . .
F4 P7 F1 89.5(4) . .
F3 P7 F1 178.3(5) . .
F10 P8 F7 102.1(8) . .
F10 P8 F8 171.5(8) . .
F7 P8 F8 86.2(6) . .
F10 P8 F11 89.8(7) . .
F7 P8 F11 89.8(7) . .
F8 P8 F11 88.5(6) . .
F10 P8 F12 91.1(6) . .
F7 P8 F12 92.2(5) . .
F8 P8 F12 90.3(5) . .
F11 P8 F12 177.6(8) . .
F10 P8 F9 85.2(7) . .
F7 P8 F9 172.3(6) . .
F8 P8 F9 86.5(5) . .
F11 P8 F9 92.6(7) . .
F12 P8 F9 85.3(5) . .
C1 N1 C5 117.5(5) . .
C10 N2 C6 118.4(5) . .
C13 N3 C17 118.6(5) . .
C22 N4 C18 117.7(5) . .
C25 N5 C29 117.9(5) . .
C34 N6 C30 118.1(5) . .
N1 C1 C2 123.9(6) . .
N1 C1 P1 114.6(4) . .
C2 C1 P1 121.3(5) . .
C3 C2 C1 118.3(6) . .
C2 C3 C4 119.7(6) . .
C3 C4 C5 118.2(6) . .
C3 C4 C11 121.4(6) . .
C5 C4 C11 120.4(6) . .
N1 C5 C4 122.3(6) . .
N1 C5 C6 118.9(5) . .
C4 C5 C6 118.8(5) . .
N2 C6 C7 122.0(6) . .
N2 C6 C5 120.0(5) . .
C7 C6 C5 118.1(6) . .
C8 C7 C6 118.0(6) . .
C8 C7 C12 121.2(6) . .
C6 C7 C12 120.8(6) . .
C9 C8 C7 119.5(6) . .
C8 C9 C10 119.6(6) . .
N2 C10 C9 122.5(6) . .
N2 C10 P2 116.0(4) . .
C9 C10 P2 121.5(5) . .
C12 C11 C4 121.0(6) . .
C11 C12 C7 120.9(6) . .
N3 C13 C14 122.4(6) . .
N3 C13 P3 115.3(4) . .
C14 C13 P3 122.3(5) . .
C15 C14 C13 118.9(6) . .
C14 C15 C16 120.0(6) . .
C15 C16 C17 117.7(6) . .
C15 C16 C23 121.6(5) . .
C17 C16 C23 120.6(6) . .
N3 C17 C16 122.4(5) . .
N3 C17 C18 119.1(5) . .
C16 C17 C18 118.5(5) . .
N4 C18 C19 121.8(5) . .
N4 C18 C17 119.4(5) . .
C19 C18 C17 118.8(5) . .
C20 C19 C18 118.4(6) . .
C20 C19 C24 121.3(6) . .
C18 C19 C24 120.3(6) . .
C21 C20 C19 119.9(6) . .
C20 C21 C22 117.8(6) . .
N4 C22 C21 124.3(5) . .
N4 C22 P4 114.7(4) . .
C21 C22 P4 120.8(5) . .
C24 C23 C16 121.0(6) . .
C23 C24 C19 120.7(6) . .
N5 C25 C26 123.3(6) . .
N5 C25 P5 114.6(4) . .
C26 C25 P5 121.9(5) . .
C27 C26 C25 118.5(6) . .
C26 C27 C28 119.8(6) . .
C27 C28 C29 117.6(6) . .
C27 C28 C35 121.6(6) . .
C29 C28 C35 120.8(6) . .
N5 C29 C28 122.4(6) . .
N5 C29 C30 119.0(5) . .
C28 C29 C30 118.5(6) . .
N6 C30 C31 121.6(6) . .
N6 C30 C29 119.3(5) . .
C31 C30 C29 119.0(6) . .
C32 C31 C30 118.6(6) . .
C32 C31 C36 121.5(6) . .
C30 C31 C36 119.9(6) . .
C33 C32 C31 119.7(6) . .
C32 C33 C34 118.4(6) . .
N6 C34 C33 123.3(6) . .
N6 C34 P6 114.4(4) . .
C33 C34 P6 122.0(5) . .
C36 C35 C28 120.9(6) . .
C35 C36 C31 120.6(6) . .
C38 C37 C42 118.6(6) . .
C38 C37 P1 119.0(5) . .
C42 C37 P1 122.3(6) . .
C39 C38 C37 120.9(7) . .
C40 C39 C38 120.6(8) . .
C39 C40 C41 119.6(7) . .
C40 C41 C42 120.1(8) . .
C41 C42 C37 120.2(8) . .
C48 C43 C44 119.0(6) . .
C48 C43 P1 123.1(5) . .
C44 C43 P1 117.8(5) . .
C45 C44 C43 120.1(7) . .
C46 C45 C44 120.5(7) . .
C45 C46 C47 120.7(7) . .
C46 C47 C48 119.4(7) . .
C43 C48 C47 120.2(6) . .
C54 C49 C50 118.8(6) . .
C54 C49 P2 123.0(5) . .
C50 C49 P2 117.9(4) . .
C51 C50 C49 120.8(6) . .
C50 C51 C52 119.6(6) . .
C53 C52 C51 119.4(6) . .
C52 C53 C54 121.3(6) . .
C49 C54 C53 120.0(6) . .
C56 C55 C60 119.1(7) . .
C56 C55 P2 123.3(6) . .
C60 C55 P2 117.6(5) . .
C55 C56 C57 121.1(8) . .
C58 C57 C56 119.6(8) . .
C57 C58 C59 120.1(7) . .
C58 C59 C60 120.6(8) . .
C59 C60 C55 119.5(8) . .
C66 C61 C62 118.6(6) . .
C66 C61 P3 118.2(5) . .
C62 C61 P3 123.1(5) . .
C61 C62 C63 120.0(6) . .
C64 C63 C62 120.3(7) . .
C63 C64 C65 120.2(6) . .
C64 C65 C66 119.6(7) . .
C61 C66 C65 121.4(6) . .
C68 C67 C72 118.5(6) . .
C68 C67 P3 122.6(5) . .
C72 C67 P3 118.8(5) . .
C67 C68 C69 120.9(7) . .
C70 C69 C68 120.4(7) . .
C71 C70 C69 119.1(6) . .
C70 C71 C72 121.0(7) . .
C71 C72 C67 120.1(6) . .
C78 C73 C74 119.5(6) . .
C78 C73 P4 118.1(5) . .
C74 C73 P4 122.4(5) . .
C73 C74 C75 119.7(7) . .
C76 C75 C74 120.4(7) . .
C77 C76 C75 119.5(7) . .
C76 C77 C78 120.6(8) . .
C77 C78 C73 120.2(7) . .
C80 C79 C84 118.9(6) . .
C80 C79 P4 120.7(5) . .
C84 C79 P4 120.2(5) . .
C79 C80 C81 120.5(7) . .
C82 C81 C80 120.0(7) . .
C81 C82 C83 119.5(7) . .
C82 C83 C84 120.1(7) . .
C83 C84 C79 120.8(7) . .
C86 C85 C90 118.3(6) . .
C86 C85 P5 124.2(5) . .
C90 C85 P5 117.2(5) . .
C85 C86 C87 120.3(6) . .
C86 C87 C88 120.7(7) . .
C89 C88 C87 119.4(6) . .
C88 C89 C90 119.9(6) . .
C89 C90 C85 121.5(6) . .
C96 C91 C92 119.4(6) . .
C96 C91 P5 118.7(5) . .
C92 C91 P5 121.9(5) . .
C91 C92 C93 120.4(6) . .
C94 C93 C92 120.2(6) . .
C93 C94 C95 119.7(6) . .
C94 C95 C96 120.2(7) . .
C91 C96 C95 120.0(6) . .
C98 C97 C102 119.2(7) . .
C98 C97 P6 118.1(5) . .
C102 C97 P6 122.6(6) . .
C97 C98 C99 120.8(7) . .
C100 C99 C98 119.8(8) . .
C101 C100 C99 120.1(7) . .
C100 C101 C102 120.4(9) . .
C101 C102 C97 119.6(8) . .
C108 C103 C104 118.5(6) . .
C108 C103 P6 122.6(5) . .
C104 C103 P6 118.9(5) . .
C105 C104 C103 121.2(7) . .
C104 C105 C106 120.4(7) . .
C107 C106 C105 118.9(7) . .
C106 C107 C108 120.7(7) . .
C103 C108 C107 120.4(7) . .
C6S C1S C2S 120.5(9) . .
C1S C2S C3S 119.7(9) . .
C4S C3S C2S 118.7(8) . .
C3S C4S C5S 120.3(9) . .
C6S C5S C4S 119.6(9) . .
C1S C6S C5S 121.2(9) . .
C8S C7S C12S 129.7(14) . .
C7S C8S C9S 116.1(13) . .
C10S C9S C8S 131.1(17) . .
C9S C10S C11S 124.6(17) . .
C12S C11S C10S 122.2(11) . .
C11S C12S C7S 94.1(10) . .
C18S C13S C14S 107.5(14) . .
C13S C14S C15S 124.9(17) . .
C16S C15S C14S 123.9(18) . .
C15S C16S C17S 111.4(17) . .
C18S C17S C16S 109.5(16) . .
C17S C18S C13S 136.9(16) . .
C24S C19S C20S 129(2) . .
C19S C20S C21S 122(2) . .
C22S C21S C20S 129(2) . .
C21S C22S C23S 120.4(15) . .
C24S C23S C22S 110.4(14) . .
C19S C24S C23S 109.2(14) . .
C26S C25S C26S 119.8(13) . 2_556
C27S C26S C25S 119.1(9) . .
C28S C27S C26S 120.7(9) . .
C27S C28S C27S 120.6(13) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.323(10) .
Au1 P5 2.337(11) .
Au1 P3 2.359(10) .
Au1 Tl1 2.813(8) .
Au2 P6 2.306(5) .
Au2 P2 2.350(6) .
Au2 P4 2.377(6) .
Au2 Tl1 2.861(5) .
Pd1 P4 2.298(15) .
Pd1 P2 2.336(17) .
Pd1 P6 2.410(15) .
Pd1 Tl1 2.793(14) .
Pd2 P3 2.321(15) .
Pd2 P5 2.363(16) .
Pd2 P1 2.355(14) .
Pd2 Tl1 2.748(13) .
P1 C43 1.822(6) .
P1 C37 1.838(6) .
P1 C1 1.841(6) .
P2 C55 1.824(7) .
P2 C10 1.829(7) .
P2 C49 1.838(6) .
P3 C13 1.830(6) .
P3 C61 1.837(6) .
P3 C67 1.837(6) .
P4 C79 1.823(6) .
P4 C73 1.834(6) .
P4 C22 1.844(6) .
P5 C91 1.831(6) .
P5 C85 1.833(6) .
P5 C25 1.836(6) .
P6 C103 1.818(7) .
P6 C97 1.828(7) .
P6 C34 1.844(7) .
P7 F5 1.489(10) .
P7 F6 1.499(9) .
P7 F2 1.510(8) .
P7 F4 1.516(7) .
P7 F3 1.552(7) .
P7 F1 1.580(6) .
P8 F10 1.515(8) .
P8 F7 1.528(11) .
P8 F8 1.539(8) .
P8 F11 1.539(9) .
P8 F12 1.554(7) .
P8 F9 1.653(10) .
N1 C1 1.328(8) .
N1 C5 1.358(8) .
N2 C10 1.338(8) .
N2 C6 1.351(8) .
N3 C13 1.333(8) .
N3 C17 1.351(8) .
N4 C22 1.330(8) .
N4 C18 1.353(7) .
N5 C25 1.331(8) .
N5 C29 1.350(8) .
N6 C34 1.333(8) .
N6 C30 1.358(8) .
C1 C2 1.413(9) .
C2 C3 1.362(9) .
C3 C4 1.399(9) .
C4 C5 1.415(9) .
C4 C11 1.442(9) .
C5 C6 1.458(9) .
C6 C7 1.425(9) .
C7 C8 1.398(9) .
C7 C12 1.434(9) .
C8 C9 1.360(10) .
C9 C10 1.407(9) .
C11 C12 1.332(10) .
C13 C14 1.417(8) .
C14 C15 1.363(9) .
C15 C16 1.400(9) .
C16 C17 1.412(8) .
C16 C23 1.440(9) .
C17 C18 1.456(8) .
C18 C19 1.418(9) .
C19 C20 1.389(9) .
C19 C24 1.444(9) .
C20 C21 1.372(9) .
C21 C22 1.398(8) .
C23 C24 1.335(9) .
C25 C26 1.404(9) .
C26 C27 1.360(9) .
C27 C28 1.405(9) .
C28 C29 1.407(8) .
C28 C35 1.421(9) .
C29 C30 1.447(9) .
C30 C31 1.420(9) .
C31 C32 1.390(10) .
C31 C36 1.429(9) .
C32 C33 1.370(10) .
C33 C34 1.412(9) .
C35 C36 1.352(10) .
C37 C38 1.383(10) .
C37 C42 1.394(9) .
C38 C39 1.378(10) .
C39 C40 1.371(13) .
C40 C41 1.384(13) .
C41 C42 1.390(11) .
C43 C48 1.386(9) .
C43 C44 1.405(9) .
C44 C45 1.382(10) .
C45 C46 1.358(11) .
C46 C47 1.390(11) .
C47 C48 1.398(10) .
C49 C54 1.387(8) .
C49 C50 1.404(9) .
C50 C51 1.374(9) .
C51 C52 1.408(10) .
C52 C53 1.363(10) .
C53 C54 1.387(9) .
C55 C56 1.384(10) .
C55 C60 1.394(10) .
C56 C57 1.382(11) .
C57 C58 1.371(14) .
C58 C59 1.384(13) .
C59 C60 1.383(10) .
C61 C66 1.381(9) .
C61 C62 1.382(9) .
C62 C63 1.404(9) .
C63 C64 1.360(10) .
C64 C65 1.380(10) .
C65 C66 1.379(9) .
C67 C68 1.386(9) .
C67 C72 1.392(9) .
C68 C69 1.386(10) .
C69 C70 1.377(11) .
C70 C71 1.379(10) .
C71 C72 1.388(9) .
C73 C78 1.388(9) .
C73 C74 1.387(9) .
C74 C75 1.400(10) .
C75 C76 1.381(12) .
C76 C77 1.377(12) .
C77 C78 1.385(10) .
C79 C80 1.378(9) .
C79 C84 1.390(9) .
C80 C81 1.396(10) .
C81 C82 1.386(11) .
C82 C83 1.382(11) .
C83 C84 1.384(10) .
C85 C86 1.381(9) .
C85 C90 1.392(9) .
C86 C87 1.387(10) .
C87 C88 1.385(10) .
C88 C89 1.375(10) .
C89 C90 1.380(9) .
C91 C96 1.378(9) .
C91 C92 1.385(9) .
C92 C93 1.391(9) .
C93 C94 1.374(11) .
C94 C95 1.380(10) .
C95 C96 1.400(9) .
C97 C98 1.394(10) .
C97 C102 1.408(11) .
C98 C99 1.387(10) .
C99 C100 1.388(13) .
C100 C101 1.392(14) .
C101 C102 1.391(11) .
C103 C108 1.391(9) .
C103 C104 1.394(10) .
C104 C105 1.383(10) .
C105 C106 1.394(12) .
C106 C107 1.387(12) .
C107 C108 1.400(10) .
C1S C6S 1.323(14) .
C1S C2S 1.382(15) .
C2S C3S 1.398(15) .
C3S C4S 1.357(13) .
C4S C5S 1.393(12) .
C5S C6S 1.361(13) .
C7S C8S 1.40(2) .
C7S C12S 1.74(2) .
C8S C9S 1.547(18) .
C9S C10S 0.682(13) .
C10S C11S 1.89(2) .
C11S C12S 1.55(2) .
C13S C18S 1.334(19) .
C13S C14S 1.28(2) .
C14S C15S 1.27(2) .
C15S C16S 1.28(3) .
C16S C17S 1.59(3) .
C17S C18S 1.073(19) .
C19S C24S 1.24(2) .
C19S C20S 1.25(3) .
C20S C21S 1.16(3) .
C21S C22S 1.25(2) .
C22S C23S 1.35(2) .
C23S C24S 1.73(2) .
C25S C26S 1.398(12) .
C25S C26S 1.398(12) 2_556
C26S C27S 1.363(14) .
C27S C28S 1.365(12) .
C28S C27S 1.364(12) 2_556
