#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:37:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178574 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/84/4068422.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_4068422
loop_
_publ_author_name
'Mizuta, Tsutomu'
'Miyaji, Chihiro'
'Katayama, Takafumi'
'Ushio, Jun-ichi'
'Kubo, Kazuyuki'
'Miyoshi, Katsuhiko'
_publ_section_title
;
 Bi- and Trinuclear Complexes of Group 4 Metal and Palladium Bridged by
 OPPh2Groups: Synthesis and High Catalytic Activities in Double
 Hydrophosphinylation of 1-Octyne
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              539
_journal_paper_doi               10.1021/om8008298
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C105 H96 O6 P8 Pd2 Ti'
_chemical_formula_weight         1962.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.0290(10)
_cell_angle_beta                 102.0540(10)
_cell_angle_gamma                107.525(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4700(2)
_cell_length_b                   15.2910(3)
_cell_length_c                   24.5460(7)
_cell_measurement_temperature    200(2)
_cell_volume                     4652.94(19)
_computing_cell_refinement       'HKL (Otwinowski, 1997)'
_computing_data_collection       'HKL (Otwinowski, 1997)'
_computing_data_reduction        'HKL (Otwinowski, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Mac Science DIP2030 Imaging Plate'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19971
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.8774
_exptl_absorpt_correction_T_min  0.8003
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0068(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         19971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1035P)²+6.2869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                14723
_reflns_number_total             19971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8008298_si_002.cif
_cod_data_source_block           mizuta-6
_cod_original_cell_volume        4652.93(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068422
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pd1 Pd 0.19795(3) 0.05550(2) 0.355579(13) 0.02925(10) Uani 1 1 d .
H1 H 0.088(4) 0.010(4) 0.364(2) 0.043(14) Uiso 1 1 d .
Pd2 Pd 0.36087(3) 0.43168(2) 0.153899(14) 0.03324(11) Uani 1 1 d .
H2 H 0.331(6) 0.408(5) 0.083(3) 0.09(2) Uiso 1 1 d .
Ti1 Ti 0.26370(6) 0.23874(5) 0.24953(3) 0.02681(16) Uani 1 1 d .
P1 P 0.36578(9) 0.12345(8) 0.33830(5) 0.0281(2) Uani 1 1 d .
P2 P 0.12640(9) 0.02523(8) 0.25639(5) 0.0290(2) Uani 1 1 d .
P3 P 0.15819(9) 0.20238(8) 0.35795(5) 0.0292(2) Uani 1 1 d .
P4 P 0.24058(10) -0.01651(9) 0.43158(5) 0.0331(3) Uani 1 1 d .
P5 P 0.41559(9) 0.45264(8) 0.25260(5) 0.0311(2) Uani 1 1 d .
P6 P 0.38351(9) 0.28518(8) 0.14759(5) 0.0290(2) Uani 1 1 d .
P7 P 0.16957(9) 0.35145(9) 0.15466(5) 0.0321(2) Uani 1 1 d .
P8 P 0.43278(11) 0.58057(9) 0.13525(5) 0.0392(3) Uani 1 1 d .
O1 O 0.3678(2) 0.2066(2) 0.30580(12) 0.0302(6) Uani 1 1 d .
O2 O 0.1826(2) 0.1055(2) 0.22628(12) 0.0316(6) Uani 1 1 d .
O3 O 0.1832(2) 0.2472(2) 0.30483(13) 0.0324(7) Uani 1 1 d .
O4 O 0.3488(2) 0.3690(2) 0.27650(12) 0.0313(6) Uani 1 1 d .
O5 O 0.3527(2) 0.2322(2) 0.19646(12) 0.0310(6) Uani 1 1 d .
O6 O 0.1670(2) 0.2742(2) 0.19369(13) 0.0346(7) Uani 1 1 d .
C1 C 0.4154(4) 0.0486(3) 0.29715(19) 0.0328(9) Uani 1 1 d .
C2 C 0.3916(4) -0.0455(3) 0.3004(2) 0.0392(10) Uani 1 1 d .
H3 H 0.3439 -0.0728 0.3224 0.047 Uiso 1 1 calc R
C3 C 0.4361(4) -0.1001(4) 0.2722(2) 0.0428(11) Uani 1 1 d .
H4 H 0.4201 -0.1640 0.2754 0.051 Uiso 1 1 calc R
C4 C 0.5043(4) -0.0610(4) 0.2394(2) 0.0466(12) Uani 1 1 d .
H5 H 0.5358 -0.0981 0.2203 0.056 Uiso 1 1 calc R
C5 C 0.5265(4) 0.0312(4) 0.2342(2) 0.0490(13) Uani 1 1 d .
H6 H 0.5722 0.0572 0.2109 0.059 Uiso 1 1 calc R
C6 C 0.4826(4) 0.0868(4) 0.2629(2) 0.0398(11) Uani 1 1 d .
H7 H 0.4983 0.1506 0.2593 0.048 Uiso 1 1 calc R
C7 C 0.4812(4) 0.1753(3) 0.39918(18) 0.0332(9) Uani 1 1 d .
C8 C 0.4712(5) 0.2395(5) 0.4398(3) 0.0659(19) Uani 1 1 d .
H8 H 0.4044 0.2498 0.4373 0.079 Uiso 1 1 calc R
C9 C 0.5591(6) 0.2883(5) 0.4840(3) 0.076(2) Uani 1 1 d .
H9 H 0.5524 0.3335 0.5108 0.092 Uiso 1 1 calc R
C10 C 0.6552(5) 0.2725(4) 0.4898(2) 0.0570(15) Uani 1 1 d .
H10 H 0.7148 0.3064 0.5202 0.068 Uiso 1 1 calc R
C11 C 0.6639(4) 0.2072(5) 0.4510(3) 0.0596(16) Uani 1 1 d .
H11 H 0.7294 0.1942 0.4549 0.071 Uiso 1 1 calc R
C12 C 0.5769(4) 0.1599(4) 0.4060(2) 0.0479(13) Uani 1 1 d .
H12 H 0.5846 0.1154 0.3791 0.057 Uiso 1 1 calc R
C13 C -0.0180(4) 0.0072(3) 0.23107(19) 0.0351(10) Uani 1 1 d .
C14 C -0.0913(4) -0.0314(4) 0.2611(2) 0.0494(13) Uani 1 1 d .
H13 H -0.0674 -0.0487 0.2965 0.059 Uiso 1 1 calc R
C15 C -0.2002(4) -0.0454(5) 0.2400(3) 0.0613(17) Uani 1 1 d .
H14 H -0.2500 -0.0703 0.2616 0.074 Uiso 1 1 calc R
C16 C -0.2358(4) -0.0231(5) 0.1879(2) 0.0542(15) Uani 1 1 d .
H15 H -0.3103 -0.0346 0.1728 0.065 Uiso 1 1 calc R
C17 C -0.1636(5) 0.0156(5) 0.1582(2) 0.0572(16) Uani 1 1 d .
H16 H -0.1881 0.0319 0.1226 0.069 Uiso 1 1 calc R
C18 C -0.0547(4) 0.0314(4) 0.1793(2) 0.0447(12) Uani 1 1 d .
H17 H -0.0051 0.0589 0.1582 0.054 Uiso 1 1 calc R
C19 C 0.1355(4) -0.0788(3) 0.21768(19) 0.0370(10) Uani 1 1 d .
C20 C 0.0765(5) -0.1655(4) 0.2267(3) 0.0593(15) Uani 1 1 d .
H18 H 0.0287 -0.1699 0.2506 0.071 Uiso 1 1 calc R
C21 C 0.0869(7) -0.2460(5) 0.2009(4) 0.084(2) Uani 1 1 d .
H19 H 0.0470 -0.3051 0.2076 0.101 Uiso 1 1 calc R
C22 C 0.1549(7) -0.2394(5) 0.1660(3) 0.079(2) Uani 1 1 d .
H20 H 0.1613 -0.2943 0.1479 0.095 Uiso 1 1 calc R
C23 C 0.2131(6) -0.1553(5) 0.1570(3) 0.0651(19) Uani 1 1 d .
H21 H 0.2604 -0.1520 0.1329 0.078 Uiso 1 1 calc R
C24 C 0.2050(5) -0.0727(4) 0.1826(2) 0.0468(12) Uani 1 1 d .
H22 H 0.2463 -0.0140 0.1761 0.056 Uiso 1 1 calc R
C25 C 0.2247(4) 0.2988(3) 0.41636(19) 0.0330(9) Uani 1 1 d .
C26 C 0.2165(5) 0.2877(4) 0.4714(2) 0.0479(12) Uani 1 1 d .
H23 H 0.1707 0.2310 0.4780 0.057 Uiso 1 1 calc R
C27 C 0.2745(5) 0.3585(5) 0.5165(2) 0.0612(16) Uani 1 1 d .
H24 H 0.2670 0.3502 0.5535 0.073 Uiso 1 1 calc R
C28 C 0.3416(6) 0.4394(5) 0.5082(3) 0.077(2) Uani 1 1 d .
H25 H 0.3818 0.4873 0.5394 0.092 Uiso 1 1 calc R
C29 C 0.3513(6) 0.4522(5) 0.4534(3) 0.081(2) Uani 1 1 d .
H26 H 0.3979 0.5090 0.4475 0.097 Uiso 1 1 calc R
C30 C 0.2936(5) 0.3824(4) 0.4078(3) 0.0559(15) Uani 1 1 d .
H27 H 0.3008 0.3915 0.3709 0.067 Uiso 1 1 calc R
C31 C 0.0156(4) 0.1891(3) 0.34917(19) 0.0333(9) Uani 1 1 d .
C32 C -0.0442(4) 0.1401(4) 0.3831(2) 0.0435(12) Uani 1 1 d .
H28 H -0.0107 0.1149 0.4128 0.052 Uiso 1 1 calc R
C33 C -0.1532(4) 0.1282(5) 0.3735(2) 0.0534(14) Uani 1 1 d .
H29 H -0.1941 0.0942 0.3965 0.064 Uiso 1 1 calc R
C34 C -0.2018(4) 0.1647(5) 0.3314(3) 0.0602(17) Uani 1 1 d .
H30 H -0.2760 0.1571 0.3257 0.072 Uiso 1 1 calc R
C35 C -0.1443(5) 0.2122(5) 0.2975(3) 0.0636(18) Uani 1 1 d .
H31 H -0.1787 0.2374 0.2681 0.076 Uiso 1 1 calc R
C36 C -0.0358(4) 0.2239(4) 0.3057(2) 0.0501(13) Uani 1 1 d .
H32 H 0.0034 0.2561 0.2815 0.060 Uiso 1 1 calc R
C37 C 0.2405(4) 0.0385(4) 0.5007(2) 0.0407(11) Uani 1 1 d .
C38 C 0.1483(5) 0.0568(4) 0.5087(2) 0.0502(13) Uani 1 1 d .
H33 H 0.0866 0.0401 0.4780 0.060 Uiso 1 1 calc R
C39 C 0.1452(6) 0.0989(5) 0.5607(3) 0.0589(15) Uani 1 1 d .
H34 H 0.0813 0.1095 0.5654 0.071 Uiso 1 1 calc R
C40 C 0.2344(6) 0.1250(5) 0.6048(3) 0.0684(18) Uani 1 1 d .
H35 H 0.2329 0.1552 0.6399 0.082 Uiso 1 1 calc R
C41 C 0.3258(6) 0.1079(6) 0.5986(3) 0.083(2) Uani 1 1 d .
H36 H 0.3871 0.1254 0.6297 0.099 Uiso 1 1 calc R
C42 C 0.3293(5) 0.0649(5) 0.5467(3) 0.0640(18) Uani 1 1 d .
H37 H 0.3932 0.0534 0.5429 0.077 Uiso 1 1 calc R
C43 C 0.1486(4) -0.1359(4) 0.4248(2) 0.0386(10) Uani 1 1 d .
C44 C 0.1025(4) -0.1698(4) 0.4668(2) 0.0459(12) Uani 1 1 d .
H38 H 0.1159 -0.1303 0.5015 0.055 Uiso 1 1 calc R
C45 C 0.0359(5) -0.2621(4) 0.4589(3) 0.0577(15) Uani 1 1 d .
H39 H 0.0036 -0.2847 0.4880 0.069 Uiso 1 1 calc R
C46 C 0.0172(6) -0.3195(5) 0.4102(3) 0.079(2) Uani 1 1 d .
H40 H -0.0289 -0.3820 0.4048 0.094 Uiso 1 1 calc R
C47 C 0.0660(8) -0.2866(5) 0.3680(3) 0.096(3) Uani 1 1 d .
H41 H 0.0555 -0.3273 0.3342 0.116 Uiso 1 1 calc R
C48 C 0.1298(6) -0.1945(5) 0.3753(3) 0.073(2) Uani 1 1 d .
H42 H 0.1608 -0.1717 0.3458 0.088 Uiso 1 1 calc R
C49 C 0.3702(4) -0.0372(4) 0.4466(2) 0.0457(12) Uani 1 1 d .
H43 H 0.4287 0.0224 0.4545 0.069 Uiso 1 1 calc R
H44 H 0.3747 -0.0759 0.4138 0.069 Uiso 1 1 calc R
H45 H 0.3764 -0.0690 0.4795 0.069 Uiso 1 1 calc R
C50 C 0.5552(4) 0.4617(4) 0.2807(2) 0.0392(10) Uani 1 1 d .
C51 C 0.6385(4) 0.5360(4) 0.2727(2) 0.0526(14) Uani 1 1 d .
H46 H 0.6222 0.5826 0.2528 0.063 Uiso 1 1 calc R
C52 C 0.7439(5) 0.5420(5) 0.2933(3) 0.0658(18) Uani 1 1 d .
H47 H 0.8001 0.5931 0.2880 0.079 Uiso 1 1 calc R
C53 C 0.7686(5) 0.4738(6) 0.3218(3) 0.079(2) Uani 1 1 d .
H48 H 0.8414 0.4784 0.3365 0.095 Uiso 1 1 calc R
C54 C 0.6866(5) 0.3992(6) 0.3285(4) 0.080(2) Uani 1 1 d .
H49 H 0.7027 0.3510 0.3467 0.096 Uiso 1 1 calc R
C55 C 0.5812(4) 0.3945(4) 0.3090(3) 0.0527(14) Uani 1 1 d .
H50 H 0.5254 0.3439 0.3151 0.063 Uiso 1 1 calc R
C56 C 0.4055(4) 0.5540(3) 0.2935(2) 0.0376(10) Uani 1 1 d .
C57 C 0.3205(5) 0.5851(4) 0.2754(3) 0.0495(13) Uani 1 1 d .
H51 H 0.2711 0.5568 0.2401 0.059 Uiso 1 1 calc R
C58 C 0.3054(6) 0.6575(4) 0.3078(3) 0.0625(17) Uani 1 1 d .
H52 H 0.2450 0.6770 0.2953 0.075 Uiso 1 1 calc R
C59 C 0.3790(7) 0.7001(5) 0.3581(3) 0.075(2) Uani 1 1 d .
H53 H 0.3695 0.7493 0.3807 0.090 Uiso 1 1 calc R
C60 C 0.4656(7) 0.6719(5) 0.3758(3) 0.080(2) Uani 1 1 d .
H54 H 0.5171 0.7030 0.4101 0.096 Uiso 1 1 calc R
C61 C 0.4794(6) 0.5995(4) 0.3449(3) 0.0597(16) Uani 1 1 d .
H55 H 0.5394 0.5798 0.3582 0.072 Uiso 1 1 calc R
C62 C 0.2980(4) 0.2055(3) 0.08357(19) 0.0349(10) Uani 1 1 d .
C63 C 0.3118(5) 0.2247(4) 0.0302(2) 0.0464(12) Uani 1 1 d .
H56 H 0.3677 0.2783 0.0274 0.056 Uiso 1 1 calc R
C64 C 0.2440(6) 0.1658(5) -0.0184(2) 0.0587(16) Uani 1 1 d .
H57 H 0.2543 0.1784 -0.0544 0.070 Uiso 1 1 calc R
C65 C 0.1614(5) 0.0887(5) -0.0143(3) 0.0585(16) Uani 1 1 d .
H58 H 0.1144 0.0489 -0.0476 0.070 Uiso 1 1 calc R
C66 C 0.1474(5) 0.0697(4) 0.0378(3) 0.0536(14) Uani 1 1 d .
H59 H 0.0906 0.0167 0.0404 0.064 Uiso 1 1 calc R
C67 C 0.2157(4) 0.1276(4) 0.0869(2) 0.0413(11) Uani 1 1 d .
H60 H 0.2057 0.1135 0.1227 0.050 Uiso 1 1 calc R
C68 C 0.5163(4) 0.2786(4) 0.14662(19) 0.0370(10) Uani 1 1 d .
C69 C 0.6031(4) 0.3584(5) 0.1599(3) 0.0550(15) Uani 1 1 d .
H61 H 0.5941 0.4173 0.1671 0.066 Uiso 1 1 calc R
C70 C 0.7064(5) 0.3517(7) 0.1628(3) 0.081(3) Uani 1 1 d .
H62 H 0.7673 0.4065 0.1731 0.097 Uiso 1 1 calc R
C71 C 0.7200(6) 0.2682(7) 0.1512(3) 0.076(2) Uani 1 1 d .
H63 H 0.7902 0.2650 0.1538 0.091 Uiso 1 1 calc R
C72 C 0.6322(6) 0.1880(6) 0.1358(3) 0.073(2) Uani 1 1 d .
H64 H 0.6412 0.1298 0.1263 0.088 Uiso 1 1 calc R
C73 C 0.5308(5) 0.1934(4) 0.1344(3) 0.0561(15) Uani 1 1 d .
H65 H 0.4704 0.1381 0.1249 0.067 Uiso 1 1 calc R
C74 C 0.0712(4) 0.2870(3) 0.0888(2) 0.0368(10) Uani 1 1 d .
C75 C 0.0904(4) 0.3010(4) 0.0365(2) 0.0487(13) Uani 1 1 d .
H66 H 0.1563 0.3438 0.0338 0.058 Uiso 1 1 calc R
C76 C 0.0120(5) 0.2514(5) -0.0125(2) 0.0626(17) Uani 1 1 d .
H67 H 0.0239 0.2618 -0.0485 0.075 Uiso 1 1 calc R
C77 C -0.0827(5) 0.1874(5) -0.0085(3) 0.0604(16) Uani 1 1 d .
H68 H -0.1352 0.1530 -0.0417 0.072 Uiso 1 1 calc R
C78 C -0.1007(5) 0.1736(4) 0.0437(3) 0.0556(14) Uani 1 1 d .
H69 H -0.1659 0.1297 0.0463 0.067 Uiso 1 1 calc R
C79 C -0.0250(4) 0.2229(4) 0.0921(2) 0.0445(12) Uani 1 1 d .
H70 H -0.0385 0.2131 0.1279 0.053 Uiso 1 1 calc R
C80 C 0.0868(4) 0.4124(3) 0.1814(2) 0.0388(10) Uani 1 1 d .
C81 C 0.0318(4) 0.4594(4) 0.1473(3) 0.0456(12) Uani 1 1 d .
H71 H 0.0333 0.4572 0.1087 0.055 Uiso 1 1 calc R
C82 C -0.0253(5) 0.5094(4) 0.1693(3) 0.0558(15) Uani 1 1 d .
H72 H -0.0629 0.5413 0.1458 0.067 Uiso 1 1 calc R
C83 C -0.0273(5) 0.5126(4) 0.2253(3) 0.0633(18) Uani 1 1 d .
H73 H -0.0675 0.5459 0.2402 0.076 Uiso 1 1 calc R
C84 C 0.0283(5) 0.4681(5) 0.2599(3) 0.0614(16) Uani 1 1 d .
H74 H 0.0281 0.4722 0.2987 0.074 Uiso 1 1 calc R
C85 C 0.0845(5) 0.4175(4) 0.2382(2) 0.0496(13) Uani 1 1 d .
H75 H 0.1219 0.3859 0.2621 0.059 Uiso 1 1 calc R
C86 C 0.5668(4) 0.6062(4) 0.1234(2) 0.0465(12) Uani 1 1 d .
C87 C 0.6538(5) 0.6813(6) 0.1522(3) 0.0711(19) Uani 1 1 d .
H76 H 0.6445 0.7243 0.1795 0.085 Uiso 1 1 calc R
C88 C 0.7545(6) 0.6957(8) 0.1424(4) 0.094(3) Uani 1 1 d .
H77 H 0.8139 0.7468 0.1637 0.112 Uiso 1 1 calc R
C89 C 0.7685(7) 0.6362(8) 0.1018(5) 0.101(4) Uani 1 1 d .
H78 H 0.8378 0.6466 0.0950 0.121 Uiso 1 1 calc R
C90 C 0.6831(8) 0.5613(7) 0.0706(4) 0.094(3) Uani 1 1 d .
H79 H 0.6923 0.5211 0.0417 0.113 Uiso 1 1 calc R
C91 C 0.5829(6) 0.5458(5) 0.0825(4) 0.074(2) Uani 1 1 d .
H80 H 0.5243 0.4931 0.0623 0.089 Uiso 1 1 calc R
C92 C 0.3559(5) 0.6059(4) 0.0711(2) 0.0467(12) Uani 1 1 d .
C93 C 0.2449(5) 0.5707(5) 0.0584(3) 0.0611(17) Uani 1 1 d .
H81 H 0.2104 0.5308 0.0813 0.073 Uiso 1 1 calc R
C94 C 0.1834(6) 0.5932(6) 0.0124(3) 0.076(2) Uani 1 1 d .
H82 H 0.1072 0.5690 0.0042 0.091 Uiso 1 1 calc R
C95 C 0.2325(6) 0.6505(5) -0.0213(3) 0.0704(19) Uani 1 1 d .
H83 H 0.1898 0.6664 -0.0524 0.084 Uiso 1 1 calc R
C96 C 0.3425(7) 0.6849(5) -0.0105(3) 0.072(2) Uani 1 1 d .
H84 H 0.3760 0.7232 -0.0344 0.087 Uiso 1 1 calc R
C97 C 0.4053(6) 0.6631(5) 0.0364(3) 0.0670(18) Uani 1 1 d .
H85 H 0.4815 0.6873 0.0444 0.080 Uiso 1 1 calc R
C98 C 0.4480(6) 0.6833(4) 0.1844(3) 0.0601(16) Uani 1 1 d .
H86 H 0.5020 0.6879 0.2191 0.090 Uiso 1 1 calc R
H87 H 0.3791 0.6781 0.1933 0.090 Uiso 1 1 calc R
H88 H 0.4712 0.7389 0.1671 0.090 Uiso 1 1 calc R
C99 C 1.0151(11) 0.4173(8) 0.4249(4) 0.110 Uiso 0.50 1 d PG
H89 H 0.9809 0.3448 0.4259 0.110 Uiso 0.50 1 d PG
H90 H 0.9741 0.4344 0.3872 0.110 Uiso 0.50 1 d PG
H91 H 1.0984 0.4332 0.4255 0.110 Uiso 0.50 1 d PG
C100 C 0.8918(9) 0.5169(8) 0.5321(4) 0.110 Uiso 0.50 1 d PG
H92 H 0.8116 0.5097 0.5387 0.110 Uiso 0.50 1 d PG
C101 C 0.9021(9) 0.4653(7) 0.4851(4) 0.110 Uiso 0.50 1 d PG
H93 H 0.8300 0.4175 0.4547 0.110 Uiso 0.50 1 d PG
C102 C 1.0038(9) 0.4743(8) 0.4768(4) 0.110 Uiso 0.50 1 d PG
C103 C 1.0952(9) 0.5350(8) 0.5154(4) 0.110 Uiso 0.50 1 d PG
H94 H 1.1754 0.5421 0.5088 0.110 Uiso 0.50 1 d PG
C104 C 1.0849(10) 0.5866(8) 0.5624(4) 0.110 Uiso 0.50 1 d PG
H95 H 1.1569 0.6344 0.5929 0.110 Uiso 0.50 1 d PG
C105 C 0.9832(10) 0.5775(8) 0.5708(4) 0.110 Uiso 0.50 1 d PG
H96 H 0.9751 0.6182 0.6078 0.110 Uiso 0.50 1 d PG
C106 C 0.5984(7) 0.8652(7) 0.0747(3) 0.110 Uiso 0.50 1 d PG
H97 H 0.6219 0.8906 0.1191 0.110 Uiso 0.50 1 d PG
H98 H 0.5441 0.7954 0.0668 0.110 Uiso 0.50 1 d PG
H99 H 0.6681 0.8663 0.0599 0.110 Uiso 0.50 1 d PG
C107 C 0.3990(8) 0.9932(8) 0.0274(4) 0.110 Uiso 0.50 1 d PG
H100 H 0.3256 1.0007 0.0371 0.110 Uiso 0.50 1 d PG
C108 C 0.4495(7) 0.9368(7) 0.0557(4) 0.110 Uiso 0.50 1 d PG
H101 H 0.4159 0.9000 0.0876 0.110 Uiso 0.50 1 d PG
C109 C 0.5427(7) 0.9273(7) 0.0435(3) 0.110 Uiso 0.50 1 d PG
C110 C 0.5853(8) 0.9740(8) 0.0030(4) 0.110 Uiso 0.50 1 d PG
H102 H 0.6588 0.9665 -0.0067 0.110 Uiso 0.50 1 d PG
C111 C 0.5348(9) 1.0303(8) -0.0253(4) 0.110 Uiso 0.50 1 d PG
H103 H 0.5685 1.0672 -0.0573 0.110 Uiso 0.50 1 d PG
C112 C 0.4417(9) 1.0399(8) -0.0131(4) 0.110 Uiso 0.50 1 d PG
H104 H 0.4019 1.0843 -0.0354 0.110 Uiso 0.50 1 d PG
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'
O O 0.0106 0.0060 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P4 Pd1 P1 101.90(4) . .
P4 Pd1 P2 142.14(5) . .
P1 Pd1 P2 87.32(4) . .
P4 Pd1 P3 126.81(4) . .
P1 Pd1 P3 92.60(4) . .
P2 Pd1 P3 88.69(4) . .
P4 Pd1 H1 79(2) . .
P1 Pd1 H1 178(2) . .
P2 Pd1 H1 90(2) . .
P3 Pd1 H1 88(2) . .
P8 Pd2 P5 102.28(5) . .
P8 Pd2 P6 142.05(5) . .
P5 Pd2 P6 90.53(4) . .
P8 Pd2 P7 126.81(5) . .
P5 Pd2 P7 91.62(4) . .
P6 Pd2 P7 87.70(4) . .
P8 Pd2 H2 81(3) . .
P5 Pd2 H2 173(2) . .
P6 Pd2 H2 83(3) . .
P7 Pd2 H2 91(3) . .
O6 Ti1 O3 92.18(13) . .
O6 Ti1 O4 90.15(14) . .
O3 Ti1 O4 88.49(13) . .
O6 Ti1 O1 177.47(13) . .
O3 Ti1 O1 89.48(13) . .
O4 Ti1 O1 87.99(13) . .
O6 Ti1 O5 90.40(13) . .
O3 Ti1 O5 176.95(13) . .
O4 Ti1 O5 89.90(13) . .
O1 Ti1 O5 87.88(13) . .
O6 Ti1 O2 93.14(14) . .
O3 Ti1 O2 90.72(13) . .
O4 Ti1 O2 176.64(13) . .
O1 Ti1 O2 88.74(13) . .
O5 Ti1 O2 90.75(13) . .
O1 P1 C1 104.88(19) . .
O1 P1 C7 102.23(19) . .
C1 P1 C7 101.4(2) . .
O1 P1 Pd1 111.80(12) . .
C1 P1 Pd1 116.68(15) . .
C7 P1 Pd1 117.99(15) . .
O2 P2 C19 103.5(2) . .
O2 P2 C13 104.5(2) . .
C19 P2 C13 100.4(2) . .
O2 P2 Pd1 112.64(12) . .
C19 P2 Pd1 117.15(15) . .
C13 P2 Pd1 116.78(15) . .
O3 P3 C25 103.4(2) . .
O3 P3 C31 102.13(19) . .
C25 P3 C31 103.0(2) . .
O3 P3 Pd1 109.09(12) . .
C25 P3 Pd1 122.42(15) . .
C31 P3 Pd1 114.48(16) . .
C37 P4 C49 101.8(2) . .
C37 P4 C43 103.4(2) . .
C49 P4 C43 100.2(2) . .
C37 P4 Pd1 117.06(17) . .
C49 P4 Pd1 118.74(17) . .
C43 P4 Pd1 113.26(16) . .
O4 P5 C50 104.9(2) . .
O4 P5 C56 103.43(19) . .
C50 P5 C56 102.1(2) . .
O4 P5 Pd2 111.42(12) . .
C50 P5 Pd2 114.72(17) . .
C56 P5 Pd2 118.69(17) . .
O5 P6 C68 104.35(19) . .
O5 P6 C62 103.8(2) . .
C68 P6 C62 102.3(2) . .
O5 P6 Pd2 112.98(12) . .
C68 P6 Pd2 118.47(17) . .
C62 P6 Pd2 113.27(15) . .
O6 P7 C80 101.9(2) . .
O6 P7 C74 102.9(2) . .
C80 P7 C74 98.0(2) . .
O6 P7 Pd2 108.38(12) . .
C80 P7 Pd2 122.67(17) . .
C74 P7 Pd2 120.04(16) . .
C86 P8 C98 101.9(3) . .
C86 P8 C92 103.0(3) . .
C98 P8 C92 99.2(3) . .
C86 P8 Pd2 114.16(18) . .
C98 P8 Pd2 121.7(2) . .
C92 P8 Pd2 114.24(19) . .
P1 O1 Ti1 135.74(19) . .
P2 O2 Ti1 135.17(19) . .
P3 O3 Ti1 139.15(19) . .
P5 O4 Ti1 137.66(19) . .
P6 O5 Ti1 135.71(18) . .
P7 O6 Ti1 139.4(2) . .
C2 C1 C6 118.6(4) . .
C2 C1 P1 121.8(4) . .
C6 C1 P1 119.6(4) . .
C3 C2 C1 121.3(5) . .
C3 C2 H3 119.4 . .
C1 C2 H3 119.4 . .
C2 C3 C4 119.6(5) . .
C2 C3 H4 120.2 . .
C4 C3 H4 120.2 . .
C5 C4 C3 120.3(5) . .
C5 C4 H5 119.8 . .
C3 C4 H5 119.8 . .
C4 C5 C6 120.4(5) . .
C4 C5 H6 119.8 . .
C6 C5 H6 119.8 . .
C5 C6 C1 119.9(5) . .
C5 C6 H7 120.1 . .
C1 C6 H7 120.1 . .
C12 C7 C8 117.9(5) . .
C12 C7 P1 125.2(4) . .
C8 C7 P1 116.8(4) . .
C9 C8 C7 119.8(6) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C10 C9 C8 121.3(6) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C11 C10 C9 118.8(6) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C10 C11 C12 120.0(6) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C7 C12 C11 122.1(5) . .
C7 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C14 C13 C18 118.8(5) . .
C14 C13 P2 122.3(4) . .
C18 C13 P2 118.9(4) . .
C13 C14 C15 120.6(5) . .
C13 C14 H13 119.7 . .
C15 C14 H13 119.7 . .
C16 C15 C14 119.9(5) . .
C16 C15 H14 120.0 . .
C14 C15 H14 120.0 . .
C17 C16 C15 119.7(5) . .
C17 C16 H15 120.2 . .
C15 C16 H15 120.2 . .
C16 C17 C18 120.9(5) . .
C16 C17 H16 119.6 . .
C18 C17 H16 119.6 . .
C17 C18 C13 120.1(5) . .
C17 C18 H17 120.0 . .
C13 C18 H17 120.0 . .
C24 C19 C20 119.5(5) . .
C24 C19 P2 121.4(4) . .
C20 C19 P2 118.9(4) . .
C19 C20 C21 120.5(7) . .
C19 C20 H18 119.8 . .
C21 C20 H18 119.8 . .
C22 C21 C20 119.6(7) . .
C22 C21 H19 120.2 . .
C20 C21 H19 120.2 . .
C23 C22 C21 120.4(6) . .
C23 C22 H20 119.8 . .
C21 C22 H20 119.8 . .
C22 C23 C24 121.4(7) . .
C22 C23 H21 119.3 . .
C24 C23 H21 119.3 . .
C19 C24 C23 118.5(6) . .
C19 C24 H22 120.7 . .
C23 C24 H22 120.7 . .
C30 C25 C26 118.5(5) . .
C30 C25 P3 120.3(4) . .
C26 C25 P3 120.9(4) . .
C27 C26 C25 120.8(6) . .
C27 C26 H23 119.6 . .
C25 C26 H23 119.6 . .
C28 C27 C26 120.6(6) . .
C28 C27 H24 119.7 . .
C26 C27 H24 119.7 . .
C27 C28 C29 119.6(6) . .
C27 C28 H25 120.2 . .
C29 C28 H25 120.2 . .
C30 C29 C28 120.6(6) . .
C30 C29 H26 119.7 . .
C28 C29 H26 119.7 . .
C29 C30 C25 119.8(6) . .
C29 C30 H27 120.1 . .
C25 C30 H27 120.1 . .
C36 C31 C32 118.8(4) . .
C36 C31 P3 119.5(4) . .
C32 C31 P3 121.6(4) . .
C31 C32 C33 119.8(5) . .
C31 C32 H28 120.1 . .
C33 C32 H28 120.1 . .
C34 C33 C32 120.6(5) . .
C34 C33 H29 119.7 . .
C32 C33 H29 119.7 . .
C33 C34 C35 120.2(5) . .
C33 C34 H30 119.9 . .
C35 C34 H30 119.9 . .
C34 C35 C36 120.3(6) . .
C34 C35 H31 119.8 . .
C36 C35 H31 119.8 . .
C31 C36 C35 120.3(5) . .
C31 C36 H32 119.9 . .
C35 C36 H32 119.9 . .
C42 C37 C38 117.3(5) . .
C42 C37 P4 123.0(4) . .
C38 C37 P4 119.7(4) . .
C39 C38 C37 121.4(6) . .
C39 C38 H33 119.3 . .
C37 C38 H33 119.3 . .
C40 C39 C38 119.7(6) . .
C40 C39 H34 120.2 . .
C38 C39 H34 120.2 . .
C39 C40 C41 120.5(6) . .
C39 C40 H35 119.7 . .
C41 C40 H35 119.7 . .
C40 C41 C42 120.1(7) . .
C40 C41 H36 119.9 . .
C42 C41 H36 119.9 . .
C37 C42 C41 120.9(6) . .
C37 C42 H37 119.5 . .
C41 C42 H37 119.5 . .
C44 C43 C48 119.0(5) . .
C44 C43 P4 124.0(4) . .
C48 C43 P4 117.0(4) . .
C43 C44 C45 120.4(6) . .
C43 C44 H38 119.8 . .
C45 C44 H38 119.8 . .
C46 C45 C44 120.5(6) . .
C46 C45 H39 119.8 . .
C44 C45 H39 119.8 . .
C45 C46 C47 119.6(7) . .
C45 C46 H40 120.2 . .
C47 C46 H40 120.2 . .
C48 C47 C46 120.0(7) . .
C48 C47 H41 120.0 . .
C46 C47 H41 120.0 . .
C43 C48 C47 120.5(7) . .
C43 C48 H42 119.7 . .
C47 C48 H42 119.7 . .
P4 C49 H43 109.5 . .
P4 C49 H44 109.5 . .
H43 C49 H44 109.5 . .
P4 C49 H45 109.5 . .
H43 C49 H45 109.5 . .
H44 C49 H45 109.5 . .
C55 C50 C51 118.5(5) . .
C55 C50 P5 121.0(4) . .
C51 C50 P5 120.4(4) . .
C52 C51 C50 120.4(6) . .
C52 C51 H46 119.8 . .
C50 C51 H46 119.8 . .
C51 C52 C53 120.3(6) . .
C51 C52 H47 119.8 . .
C53 C52 H47 119.8 . .
C54 C53 C52 119.4(6) . .
C54 C53 H48 120.3 . .
C52 C53 H48 120.3 . .
C55 C54 C53 120.1(7) . .
C55 C54 H49 120.0 . .
C53 C54 H49 120.0 . .
C54 C55 C50 121.3(6) . .
C54 C55 H50 119.4 . .
C50 C55 H50 119.4 . .
C57 C56 C61 118.0(5) . .
C57 C56 P5 119.7(4) . .
C61 C56 P5 122.2(4) . .
C56 C57 C58 121.4(6) . .
C56 C57 H51 119.3 . .
C58 C57 H51 119.3 . .
C59 C58 C57 119.1(7) . .
C59 C58 H52 120.5 . .
C57 C58 H52 120.5 . .
C60 C59 C58 120.2(6) . .
C60 C59 H53 119.9 . .
C58 C59 H53 119.9 . .
C59 C60 C61 120.9(7) . .
C59 C60 H54 119.5 . .
C61 C60 H54 119.5 . .
C60 C61 C56 120.4(6) . .
C60 C61 H55 119.8 . .
C56 C61 H55 119.8 . .
C67 C62 C63 119.1(5) . .
C67 C62 P6 120.4(4) . .
C63 C62 P6 120.5(4) . .
C64 C63 C62 120.2(6) . .
C64 C63 H56 119.9 . .
C62 C63 H56 119.9 . .
C65 C64 C63 120.0(6) . .
C65 C64 H57 120.0 . .
C63 C64 H57 120.0 . .
C66 C65 C64 120.0(5) . .
C66 C65 H58 120.0 . .
C64 C65 H58 120.0 . .
C65 C66 C67 120.6(6) . .
C65 C66 H59 119.7 . .
C67 C66 H59 119.7 . .
C62 C67 C66 120.1(5) . .
C62 C67 H60 120.0 . .
C66 C67 H60 120.0 . .
C69 C68 C73 119.7(5) . .
C69 C68 P6 119.5(4) . .
C73 C68 P6 120.9(4) . .
C68 C69 C70 118.8(7) . .
C68 C69 H61 120.6 . .
C70 C69 H61 120.6 . .
C71 C70 C69 121.2(7) . .
C71 C70 H62 119.4 . .
C69 C70 H62 119.4 . .
C70 C71 C72 120.1(6) . .
C70 C71 H63 120.0 . .
C72 C71 H63 120.0 . .
C71 C72 C73 119.3(7) . .
C71 C72 H64 120.4 . .
C73 C72 H64 120.4 . .
C72 C73 C68 120.9(6) . .
C72 C73 H65 119.5 . .
C68 C73 H65 119.5 . .
C75 C74 C79 119.6(5) . .
C75 C74 P7 121.6(4) . .
C79 C74 P7 118.7(4) . .
C74 C75 C76 119.4(6) . .
C74 C75 H66 120.3 . .
C76 C75 H66 120.3 . .
C77 C76 C75 120.2(6) . .
C77 C76 H67 119.9 . .
C75 C76 H67 119.9 . .
C78 C77 C76 119.9(6) . .
C78 C77 H68 120.0 . .
C76 C77 H68 120.0 . .
C77 C78 C79 120.5(6) . .
C77 C78 H69 119.7 . .
C79 C78 H69 119.7 . .
C78 C79 C74 120.3(5) . .
C78 C79 H70 119.8 . .
C74 C79 H70 119.8 . .
C81 C80 C85 118.8(5) . .
C81 C80 P7 121.4(4) . .
C85 C80 P7 119.7(4) . .
C82 C81 C80 120.4(6) . .
C82 C81 H71 119.8 . .
C80 C81 H71 119.8 . .
C83 C82 C81 119.7(6) . .
C83 C82 H72 120.1 . .
C81 C82 H72 120.1 . .
C84 C83 C82 120.7(5) . .
C84 C83 H73 119.7 . .
C82 C83 H73 119.7 . .
C83 C84 C85 120.0(6) . .
C83 C84 H74 120.0 . .
C85 C84 H74 120.0 . .
C84 C85 C80 120.4(6) . .
C84 C85 H75 119.8 . .
C80 C85 H75 119.8 . .
C87 C86 C91 117.6(6) . .
C87 C86 P8 124.2(5) . .
C91 C86 P8 118.2(5) . .
C86 C87 C88 121.4(8) . .
C86 C87 H76 119.3 . .
C88 C87 H76 119.3 . .
C89 C88 C87 120.0(9) . .
C89 C88 H77 120.0 . .
C87 C88 H77 120.0 . .
C88 C89 C90 120.7(8) . .
C88 C89 H78 119.7 . .
C90 C89 H78 119.7 . .
C89 C90 C91 118.6(9) . .
C89 C90 H79 120.7 . .
C91 C90 H79 120.7 . .
C90 C91 C86 121.6(8) . .
C90 C91 H80 119.2 . .
C86 C91 H80 119.2 . .
C93 C92 C97 119.1(5) . .
C93 C92 P8 118.5(4) . .
C97 C92 P8 122.3(5) . .
C92 C93 C94 120.5(6) . .
C92 C93 H81 119.8 . .
C94 C93 H81 119.8 . .
C95 C94 C93 120.2(7) . .
C95 C94 H82 119.9 . .
C93 C94 H82 119.9 . .
C96 C95 C94 120.5(6) . .
C96 C95 H83 119.7 . .
C94 C95 H83 119.7 . .
C95 C96 C97 119.5(6) . .
C95 C96 H84 120.3 . .
C97 C96 H84 120.3 . .
C92 C97 C96 120.1(6) . .
C92 C97 H85 119.9 . .
C96 C97 H85 119.9 . .
P8 C98 H86 109.5 . .
P8 C98 H87 109.5 . .
H86 C98 H87 109.5 . .
P8 C98 H88 109.5 . .
H86 C98 H88 109.5 . .
H87 C98 H88 109.5 . .
C105 C99 C104 70(10) 2_766 2_766
C105 C99 C100 42(10) 2_766 2_766
C104 C99 C100 112.1(14) 2_766 2_766
C105 C99 C102 15(10) 2_766 .
C104 C99 C102 55.3(9) 2_766 .
C100 C99 C102 56.7(9) 2_766 .
C105 C99 H89 116.1 2_766 .
C104 C99 H89 78.5 2_766 .
C100 C99 H89 125.2 2_766 .
C102 C99 H89 109.5 . .
C105 C99 H90 116.8 2_766 .
C104 C99 H90 78.6 2_766 .
C100 C99 H90 125.3 2_766 .
C102 C99 H90 109.5 . .
H89 C99 H90 109.5 . .
C105 C99 H91 94.4 2_766 .
C104 C99 H91 164.8 2_766 .
C100 C99 H91 52.7 2_766 .
C102 C99 H91 109.5 . .
H89 C99 H91 109.5 . .
H90 C99 H91 109.5 . .
C105 C100 C101 120.0 . .
C105 C100 C103 118.8(9) . 2_766
C101 C100 C103 1.2(9) . 2_766
C105 C100 C102 60.4(9) . 2_766
C101 C100 C102 59.6(8) . 2_766
C103 C100 C102 58.4(9) 2_766 2_766
C105 C100 C99 3.3(9) . 2_766
C101 C100 C99 123.3(9) . 2_766
C103 C100 C99 122.0(16) 2_766 2_766
C102 C100 C99 63.7(9) 2_766 2_766
C105 C100 H92 120.0 . .
C101 C100 H92 120.0 . .
C103 C100 H92 121.2 2_766 .
C102 C100 H92 179.6 2_766 .
C99 C100 H92 116.7 2_766 .
C103 C101 C102 13(10) 2_766 .
C103 C101 C100 133(10) 2_766 .
C102 C101 C100 120.0 . .
C103 C101 C102 71(10) 2_766 2_766
C102 C101 C102 58.4(9) . 2_766
C100 C101 C102 61.7(9) . 2_766
C103 C101 C104 46(10) 2_766 2_766
C102 C101 C104 58.7(10) . 2_766
C100 C101 C104 178.7(10) . 2_766
C102 C101 C104 117.1(16) 2_766 2_766
C103 C101 H93 107.0 2_766 .
C102 C101 H93 120.0 . .
C100 C101 H93 120.0 . .
C102 C101 H93 178.4 2_766 .
C104 C101 H93 61.3 2_766 .
C103 C102 C102 61.7(9) 2_766 2_766
C103 C102 C104 61.3(10) 2_766 2_766
C102 C102 C104 123.0(17) 2_766 2_766
C103 C102 C101 0.4(11) 2_766 .
C102 C102 C101 61.3(10) 2_766 .
C104 C102 C101 61.7(10) 2_766 .
C103 C102 C103 120.4(9) 2_766 .
C102 C102 C103 58.7(10) 2_766 .
C104 C102 C103 178.3(10) 2_766 .
C101 C102 C103 120.0 . .
C103 C102 C101 122.0(16) 2_766 2_766
C102 C102 C101 60.3(9) 2_766 2_766
C104 C102 C101 176.7(18) 2_766 2_766
C101 C102 C101 121.6(9) . 2_766
C103 C102 C101 1.6(10) . 2_766
C103 C102 C105 120.9(16) 2_766 2_766
C102 C102 C105 177.4(19) 2_766 2_766
C104 C102 C105 59.6(9) 2_766 2_766
C101 C102 C105 121.3(11) . 2_766
C103 C102 C105 118.7(11) . 2_766
C101 C102 C105 117.1(16) 2_766 2_766
C103 C102 C100 179(2) 2_766 2_766
C102 C102 C100 119.0(16) 2_766 2_766
C104 C102 C100 118.0(15) 2_766 2_766
C101 C102 C100 179.6(13) . 2_766
C103 C102 C100 60.4(10) . 2_766
C101 C102 C100 58.7(9) 2_766 2_766
C105 C102 C100 58.4(9) 2_766 2_766
C103 C102 C99 119.6(9) 2_766 .
C102 C102 C99 178.7(10) 2_766 .
C104 C102 C99 58.3(10) 2_766 .
C101 C102 C99 120.0 . .
C103 C102 C99 120.0 . .
C101 C102 C99 118.3(10) 2_766 .
C105 C102 C99 1.3(11) 2_766 .
C100 C102 C99 59.6(10) 2_766 .
C101 C103 C102 166(10) 2_766 2_766
C101 C103 C104 133(10) 2_766 .
C102 C103 C104 60.4(9) 2_766 .
C101 C103 C102 107(10) 2_766 .
C102 C103 C102 59.6(9) 2_766 .
C104 C103 C102 120.0 . .
C101 C103 C100 46(10) 2_766 2_766
C102 C103 C100 120.8(16) 2_766 2_766
C104 C103 C100 178.8(11) . 2_766
C102 C103 C100 61.2(10) . 2_766
C101 C103 H94 13.4 2_766 .
C102 C103 H94 179.6 2_766 .
C104 C103 H94 120.0 . .
C102 C103 H94 120.0 . .
C100 C103 H94 58.7 2_766 .
C102 C104 C103 58.3(9) 2_766 .
C102 C104 C105 61.7(9) 2_766 .
C103 C104 C105 120.0 . .
C102 C104 C101 59.6(9) 2_766 2_766
C103 C104 C101 1.2(9) . 2_766
C105 C104 C101 121.3(9) . 2_766
C102 C104 C99 66.3(10) 2_766 2_766
C103 C104 C99 124.7(9) . 2_766
C105 C104 C99 4.7(9) . 2_766
C101 C104 C99 125.9(16) 2_766 2_766
C102 C104 H95 178.3 2_766 .
C103 C104 H95 120.0 . .
C105 C104 H95 120.0 . .
C101 C104 H95 118.8 2_766 .
C99 C104 H95 115.3 2_766 .
C99 C105 C100 135(10) 2_766 .
C99 C105 C104 105(10) 2_766 .
C100 C105 C104 120.0 . .
C99 C105 C102 164(10) 2_766 2_766
C100 C105 C102 61.3(9) . 2_766
C104 C105 C102 58.7(9) . 2_766
C99 C105 H96 15.1 2_766 .
C100 C105 H96 120.0 . .
C104 C105 H96 120.0 . .
C102 C105 H96 178.7 2_766 .
C109 C106 H97 109.5 . .
C109 C106 H98 109.5 . .
H97 C106 H98 109.5 . .
C109 C106 H99 109.5 . .
H97 C106 H99 109.5 . .
H98 C106 H99 109.5 . .
C110 C107 C111 87.0(15) 2_675 2_675
C110 C107 C112 11.1(12) 2_675 .
C111 C107 C112 76.8(8) 2_675 .
C110 C107 C108 130.3(12) 2_675 .
C111 C107 C108 43.4(8) 2_675 .
C112 C107 C108 120.0 . .
C110 C107 H100 109.5 2_675 .
C111 C107 H100 162.9 2_675 .
C112 C107 H100 120.0 . .
C108 C107 H100 120.0 . .
C111 C108 C109 70.5(11) 2_675 .
C111 C108 C107 49.7(11) 2_675 .
C109 C108 C107 120.0 . .
C111 C108 C112 42.7(8) 2_675 2_675
C109 C108 C112 27.8(5) . 2_675
C107 C108 C112 92.3(5) . 2_675
C111 C108 H101 168.9 2_675 .
C109 C108 H101 120.0 . .
C107 C108 H101 120.0 . .
C112 C108 H101 147.7 2_675 .
C112 C109 C108 109.5(11) 2_675 .
C112 C109 C110 11.1(11) 2_675 .
C108 C109 C110 120.0 . .
C112 C109 C111 69.4(9) 2_675 2_675
C108 C109 C111 40.1(7) . 2_675
C110 C109 C111 80.0(7) . 2_675
C112 C109 C106 130.3(11) 2_675 .
C108 C109 C106 120.0 . .
C110 C109 C106 120.0 . .
C111 C109 C106 159.9(7) 2_675 .
C112 C110 C107 147(3) 2_675 2_675
C112 C110 C111 99(2) 2_675 .
C107 C110 C111 49.7(12) 2_675 .
C112 C110 C109 22(2) 2_675 .
C107 C110 C109 168.9(12) 2_675 .
C111 C110 C109 120.0 . .
C112 C110 C111 29.7(17) 2_675 2_675
C107 C110 C111 119.1(15) 2_675 2_675
C111 C110 C111 69.8(5) . 2_675
C109 C110 C111 50.2(5) . 2_675
C112 C110 H102 140.3 2_675 .
C107 C110 H102 70.5 2_675 .
C111 C110 H102 120.0 . .
C109 C110 H102 120.0 . .
C111 C110 H102 170.0 2_675 .
C108 C111 C107 87.0(15) 2_675 2_675
C108 C111 C110 130.3(13) 2_675 .
C107 C111 C110 43.4(8) 2_675 .
C108 C111 C112 109.5(13) 2_675 .
C107 C111 C112 162.9(9) 2_675 .
C110 C111 C112 120.0 . .
C108 C111 C109 69.4(10) 2_675 2_675
C107 C111 C109 156.0(14) 2_675 2_675
C110 C111 C109 159.9(8) . 2_675
C112 C111 C109 40.1(7) . 2_675
C108 C111 C112 148(2) 2_675 2_675
C107 C111 C112 61.2(8) 2_675 2_675
C110 C111 C112 18.2(7) . 2_675
C112 C111 C112 101.9(7) . 2_675
C109 C111 C112 141.7(14) 2_675 2_675
C108 C111 C110 119.1(15) 2_675 2_675
C107 C111 C110 152.9(13) 2_675 2_675
C110 C111 C110 110.2(5) . 2_675
C112 C111 C110 10.0(5) . 2_675
C109 C111 C110 49.8(7) 2_675 2_675
C112 C111 C110 92.1(8) 2_675 2_675
C108 C111 C111 163.2(18) 2_675 2_675
C107 C111 C111 108.5(11) 2_675 2_675
C110 C111 C111 65.4(5) . 2_675
C112 C111 C111 54.7(5) . 2_675
C109 C111 C111 94.6(11) 2_675 2_675
C112 C111 C111 47.3(4) 2_675 2_675
C110 C111 C111 44.8(4) 2_675 2_675
C108 C111 H103 11.1 2_675 .
C107 C111 H103 76.8 2_675 .
C110 C111 H103 120.0 . .
C112 C111 H103 120.0 . .
C109 C111 H103 80.0 2_675 .
C112 C111 H103 138.0 2_675 .
C110 C111 H103 129.8 2_675 .
C111 C111 H103 174.3 2_675 .
C110 C112 C109 147(3) 2_675 2_675
C110 C112 C107 22.1(19) 2_675 .
C109 C112 C107 168.9(13) 2_675 .
C110 C112 C111 140(2) 2_675 .
C109 C112 C111 70.5(13) 2_675 .
C107 C112 C111 120.0 . .
C110 C112 C111 62.8(16) 2_675 2_675
C109 C112 C111 147.9(19) 2_675 2_675
C107 C112 C111 42.0(7) . 2_675
C111 C112 C111 78.1(7) . 2_675
C110 C112 C108 165(3) 2_675 2_675
C109 C112 C108 42.7(9) 2_675 2_675
C107 C112 C108 147.7(5) . 2_675
C111 C112 C108 27.8(5) . 2_675
C111 C112 C108 105.7(11) 2_675 2_675
C110 C112 H104 99.0 2_675 .
C109 C112 H104 49.7 2_675 .
C107 C112 H104 120.0 . .
C111 C112 H104 120.0 . .
C111 C112 H104 161.8 2_675 .
C108 C112 H104 92.3 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P4 2.3055(12) .
Pd1 P1 2.3309(11) .
Pd1 P2 2.3715(11) .
Pd1 P3 2.4594(12) .
Pd1 H1 1.50(5) .
Pd2 P8 2.3176(13) .
Pd2 P5 2.3434(12) .
Pd2 P6 2.3463(12) .
Pd2 P7 2.5031(13) .
Pd2 H2 1.67(8) .
Ti1 O6 1.919(3) .
Ti1 O3 1.924(3) .
Ti1 O4 1.949(3) .
Ti1 O1 1.960(3) .
Ti1 O5 1.961(3) .
Ti1 O2 1.966(3) .
P1 O1 1.555(3) .
P1 C1 1.820(5) .
P1 C7 1.833(5) .
P2 O2 1.568(3) .
P2 C19 1.830(5) .
P2 C13 1.841(5) .
P3 O3 1.576(3) .
P3 C25 1.825(5) .
P3 C31 1.834(5) .
P4 C37 1.828(5) .
P4 C49 1.835(5) .
P4 C43 1.842(5) .
P5 O4 1.564(3) .
P5 C50 1.821(5) .
P5 C56 1.828(5) .
P6 O5 1.564(3) .
P6 C68 1.826(5) .
P6 C62 1.828(5) .
P7 O6 1.582(3) .
P7 C80 1.835(5) .
P7 C74 1.839(5) .
P8 C86 1.819(6) .
P8 C98 1.825(6) .
P8 C92 1.836(5) .
C1 C2 1.391(7) .
C1 C6 1.397(6) .
C2 C3 1.380(7) .
C2 H3 0.9500 .
C3 C4 1.383(7) .
C3 H4 0.9500 .
C4 C5 1.373(8) .
C4 H5 0.9500 .
C5 C6 1.395(7) .
C5 H6 0.9500 .
C6 H7 0.9500 .
C7 C12 1.358(7) .
C7 C8 1.393(7) .
C8 C9 1.387(8) .
C8 H8 0.9500 .
C9 C10 1.367(9) .
C9 H9 0.9500 .
C10 C11 1.365(9) .
C10 H10 0.9500 .
C11 C12 1.387(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.377(7) .
C13 C18 1.389(7) .
C14 C15 1.393(7) .
C14 H13 0.9500 .
C15 C16 1.378(8) .
C15 H14 0.9500 .
C16 C17 1.361(8) .
C16 H15 0.9500 .
C17 C18 1.387(7) .
C17 H16 0.9500 .
C18 H17 0.9500 .
C19 C24 1.388(7) .
C19 C20 1.388(8) .
C20 C21 1.393(9) .
C20 H18 0.9500 .
C21 C22 1.368(12) .
C21 H19 0.9500 .
C22 C23 1.354(11) .
C22 H20 0.9500 .
C23 C24 1.404(8) .
C23 H21 0.9500 .
C24 H22 0.9500 .
C25 C30 1.398(7) .
C25 C26 1.398(7) .
C26 C27 1.388(8) .
C26 H23 0.9500 .
C27 C28 1.355(10) .
C27 H24 0.9500 .
C28 C29 1.403(10) .
C28 H25 0.9500 .
C29 C30 1.387(8) .
C29 H26 0.9500 .
C30 H27 0.9500 .
C31 C36 1.383(7) .
C31 C32 1.389(6) .
C32 C33 1.389(7) .
C32 H28 0.9500 .
C33 C34 1.357(8) .
C33 H29 0.9500 .
C34 C35 1.363(8) .
C34 H30 0.9500 .
C35 C36 1.386(8) .
C35 H31 0.9500 .
C36 H32 0.9500 .
C37 C42 1.391(7) .
C37 C38 1.399(8) .
C38 C39 1.393(8) .
C38 H33 0.9500 .
C39 C40 1.367(9) .
C39 H34 0.9500 .
C40 C41 1.367(10) .
C40 H35 0.9500 .
C41 C42 1.398(9) .
C41 H36 0.9500 .
C42 H37 0.9500 .
C43 C44 1.374(7) .
C43 C48 1.375(8) .
C44 C45 1.397(8) .
C44 H38 0.9500 .
C45 C46 1.348(10) .
C45 H39 0.9500 .
C46 C47 1.391(11) .
C46 H40 0.9500 .
C47 C48 1.384(10) .
C47 H41 0.9500 .
C48 H42 0.9500 .
C49 H43 0.9800 .
C49 H44 0.9800 .
C49 H45 0.9800 .
C50 C55 1.378(7) .
C50 C51 1.398(7) .
C51 C52 1.376(8) .
C51 H46 0.9500 .
C52 C53 1.390(10) .
C52 H47 0.9500 .
C53 C54 1.378(10) .
C53 H48 0.9500 .
C54 C55 1.378(8) .
C54 H49 0.9500 .
C55 H50 0.9500 .
C56 C57 1.373(8) .
C56 C61 1.402(7) .
C57 C58 1.395(8) .
C57 H51 0.9500 .
C58 C59 1.376(10) .
C58 H52 0.9500 .
C59 C60 1.363(11) .
C59 H53 0.9500 .
C60 C61 1.369(8) .
C60 H54 0.9500 .
C61 H55 0.9500 .
C62 C67 1.384(7) .
C62 C63 1.404(6) .
C63 C64 1.390(8) .
C63 H56 0.9500 .
C64 C65 1.383(9) .
C64 H57 0.9500 .
C65 C66 1.375(9) .
C65 H58 0.9500 .
C66 C67 1.393(7) .
C66 H59 0.9500 .
C67 H60 0.9500 .
C68 C69 1.369(8) .
C68 C73 1.392(8) .
C69 C70 1.413(9) .
C69 H61 0.9500 .
C70 C71 1.359(12) .
C70 H62 0.9500 .
C71 C72 1.379(11) .
C71 H63 0.9500 .
C72 C73 1.387(8) .
C72 H64 0.9500 .
C73 H65 0.9500 .
C74 C75 1.385(7) .
C74 C79 1.392(7) .
C75 C76 1.401(8) .
C75 H66 0.9500 .
C76 C77 1.383(9) .
C76 H67 0.9500 .
C77 C78 1.373(9) .
C77 H68 0.9500 .
C78 C79 1.376(7) .
C78 H69 0.9500 .
C79 H70 0.9500 .
C80 C81 1.391(7) .
C80 C85 1.397(7) .
C81 C82 1.386(8) .
C81 H71 0.9500 .
C82 C83 1.378(10) .
C82 H72 0.9500 .
C83 C84 1.374(10) .
C83 H73 0.9500 .
C84 C85 1.379(8) .
C84 H74 0.9500 .
C85 H75 0.9500 .
C86 C87 1.377(9) .
C86 C91 1.400(9) .
C87 C88 1.383(10) .
C87 H76 0.9500 .
C88 C89 1.371(14) .
C88 H77 0.9500 .
C89 C90 1.381(14) .
C89 H78 0.9500 .
C90 C91 1.394(10) .
C90 H79 0.9500 .
C91 H80 0.9500 .
C92 C93 1.385(8) .
C92 C97 1.395(8) .
C93 C94 1.388(8) .
C93 H81 0.9500 .
C94 C95 1.378(10) .
C94 H82 0.9500 .
C95 C96 1.373(10) .
C95 H83 0.9500 .
C96 C97 1.408(9) .
C96 H84 0.9500 .
C97 H85 0.9500 .
C98 H86 0.9800 .
C98 H87 0.9800 .
C98 H88 0.9800 .
C99 C105 0.12(2) 2_766
C99 C104 1.43(3) 2_766
C99 C100 1.48(3) 2_766
C99 C102 1.5399 .
C99 H89 1.0700 .
C99 H90 1.0701 .
C99 H91 1.0700 .
C100 C105 1.3949 .
C100 C101 1.3950 .
C100 C103 1.42(2) 2_766
C100 C102 1.44(2) 2_766
C100 C99 1.48(2) 2_766
C100 H92 1.0996 .
C101 C103 0.04(2) 2_766
C101 C102 1.3948 .
C101 C102 1.41(2) 2_766
C101 C104 1.42(2) 2_766
C101 H93 1.0997 .
C102 C103 1.35(2) 2_766
C102 C102 1.37(2) 2_766
C102 C104 1.38(2) 2_766
C102 C103 1.3954 .
C102 C101 1.41(2) 2_766
C102 C105 1.42(2) 2_766
C102 C100 1.44(2) 2_766
C103 C101 0.04(2) 2_766
C103 C102 1.35(2) 2_766
C103 C104 1.3947 .
C103 C100 1.42(2) 2_766
C103 H94 1.0996 .
C104 C102 1.38(2) 2_766
C104 C105 1.3952 .
C104 C101 1.42(2) 2_766
C104 C99 1.43(2) 2_766
C104 H95 1.0998 .
C105 C99 0.12(2) 2_766
C105 C102 1.42(2) 2_766
C105 H96 1.0995 .
C106 C109 1.5399 .
C106 H97 1.0700 .
C106 H98 1.0701 .
C106 H99 1.0700 .
C107 C110 0.959(16) 2_675
C107 C111 1.065(18) 2_675
C107 C112 1.3948 .
C107 C108 1.3951 .
C107 H100 1.0996 .
C108 C111 0.959(15) 2_675
C108 C109 1.3948 .
C108 C112 1.939(17) 2_675
C108 H101 1.0996 .
C109 C112 0.960(14) 2_675
C109 C110 1.3955 .
C109 C111 1.404(17) 2_675
C110 C112 0.490(17) 2_675
C110 C107 0.959(14) 2_675
C110 C111 1.3947 .
C110 C111 1.800(19) 2_675
C110 H102 1.0997 .
C111 C108 0.959(15) 2_675
C111 C107 1.06(2) 2_675
C111 C112 1.3951 .
C111 C109 1.404(19) 2_675
C111 C112 1.549(16) 2_675
C111 C110 1.80(2) 2_675
C111 C111 1.858(16) 2_675
C111 H103 1.0999 .
C112 C110 0.490(19) 2_675
C112 C109 0.960(16) 2_675
C112 C111 1.549(15) 2_675
C112 C108 1.94(2) 2_675
C112 H104 1.0996 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
P4 Pd1 P1 O1 -157.41(13) . .
P2 Pd1 P1 O1 59.66(13) . .
P3 Pd1 P1 O1 -28.91(14) . .
P4 Pd1 P1 C1 81.90(17) . .
P2 Pd1 P1 C1 -61.03(16) . .
P3 Pd1 P1 C1 -149.59(16) . .
P4 Pd1 P1 C7 -39.32(18) . .
P2 Pd1 P1 C7 177.75(17) . .
P3 Pd1 P1 C7 89.18(17) . .
P4 Pd1 P2 O2 -143.02(14) . .
P1 Pd1 P2 O2 -36.99(14) . .
P3 Pd1 P2 O2 55.68(14) . .
P4 Pd1 P2 C19 -23.1(2) . .
P1 Pd1 P2 C19 82.93(19) . .
P3 Pd1 P2 C19 175.60(19) . .
P4 Pd1 P2 C13 96.00(19) . .
P1 Pd1 P2 C13 -157.96(18) . .
P3 Pd1 P2 C13 -65.30(18) . .
P4 Pd1 P3 O3 155.44(13) . .
P1 Pd1 P3 O3 48.47(14) . .
P2 Pd1 P3 O3 -38.79(13) . .
P4 Pd1 P3 C25 34.75(19) . .
P1 Pd1 P3 C25 -72.22(18) . .
P2 Pd1 P3 C25 -159.48(18) . .
P4 Pd1 P3 C31 -90.87(17) . .
P1 Pd1 P3 C31 162.17(16) . .
P2 Pd1 P3 C31 74.91(16) . .
P1 Pd1 P4 C37 104.77(19) . .
P2 Pd1 P4 C37 -154.08(19) . .
P3 Pd1 P4 C37 2.3(2) . .
P1 Pd1 P4 C49 -18.0(2) . .
P2 Pd1 P4 C49 83.1(2) . .
P3 Pd1 P4 C49 -120.5(2) . .
P1 Pd1 P4 C43 -135.04(18) . .
P2 Pd1 P4 C43 -33.9(2) . .
P3 Pd1 P4 C43 122.51(18) . .
P8 Pd2 P5 O4 162.93(14) . .
P6 Pd2 P5 O4 -53.07(14) . .
P7 Pd2 P5 O4 34.64(14) . .
P8 Pd2 P5 C50 -78.08(19) . .
P6 Pd2 P5 C50 65.92(19) . .
P7 Pd2 P5 C50 153.63(19) . .
P8 Pd2 P5 C56 42.99(19) . .
P6 Pd2 P5 C56 -173.01(19) . .
P7 Pd2 P5 C56 -85.30(19) . .
P8 Pd2 P6 O5 146.70(14) . .
P5 Pd2 P6 O5 35.75(14) . .
P7 Pd2 P6 O5 -55.85(14) . .
P8 Pd2 P6 C68 24.3(2) . .
P5 Pd2 P6 C68 -86.68(18) . .
P7 Pd2 P6 C68 -178.27(18) . .
P8 Pd2 P6 C62 -95.58(18) . .
P5 Pd2 P6 C62 153.47(17) . .
P7 Pd2 P6 C62 61.87(17) . .
P8 Pd2 P7 O6 -155.61(14) . .
P5 Pd2 P7 O6 -48.94(14) . .
P6 Pd2 P7 O6 41.53(14) . .
P8 Pd2 P7 C80 -37.4(2) . .
P5 Pd2 P7 C80 69.2(2) . .
P6 Pd2 P7 C80 159.7(2) . .
P8 Pd2 P7 C74 86.72(18) . .
P5 Pd2 P7 C74 -166.62(18) . .
P6 Pd2 P7 C74 -76.15(18) . .
P5 Pd2 P8 C86 91.2(2) . .
P6 Pd2 P8 C86 -15.9(2) . .
P7 Pd2 P8 C86 -167.3(2) . .
P5 Pd2 P8 C98 -31.6(3) . .
P6 Pd2 P8 C98 -138.8(3) . .
P7 Pd2 P8 C98 69.8(3) . .
P5 Pd2 P8 C92 -150.6(2) . .
P6 Pd2 P8 C92 102.3(2) . .
P7 Pd2 P8 C92 -49.1(2) . .
C1 P1 O1 Ti1 95.4(3) . .
C7 P1 O1 Ti1 -159.0(3) . .
Pd1 P1 O1 Ti1 -31.9(3) . .
O6 Ti1 O1 P1 -163(3) . .
O3 Ti1 O1 P1 66.1(3) . .
O4 Ti1 O1 P1 154.6(3) . .
O5 Ti1 O1 P1 -115.4(3) . .
O2 Ti1 O1 P1 -24.6(3) . .
C19 P2 O2 Ti1 -150.8(3) . .
C13 P2 O2 Ti1 104.4(3) . .
Pd1 P2 O2 Ti1 -23.3(3) . .
O6 Ti1 O2 P2 -122.3(3) . .
O3 Ti1 O2 P2 -30.0(3) . .
O4 Ti1 O2 P2 46(2) . .
O1 Ti1 O2 P2 59.4(3) . .
O5 Ti1 O2 P2 147.3(3) . .
C25 P3 O3 Ti1 113.1(3) . .
C31 P3 O3 Ti1 -140.2(3) . .
Pd1 P3 O3 Ti1 -18.7(3) . .
O6 Ti1 O3 P3 151.2(3) . .
O4 Ti1 O3 P3 -118.7(3) . .
O1 Ti1 O3 P3 -30.7(3) . .
O5 Ti1 O3 P3 -61(3) . .
O2 Ti1 O3 P3 58.0(3) . .
C50 P5 O4 Ti1 -102.1(3) . .
C56 P5 O4 Ti1 151.2(3) . .
Pd2 P5 O4 Ti1 22.6(3) . .
O6 Ti1 O4 P5 -61.5(3) . .
O3 Ti1 O4 P5 -153.7(3) . .
O1 Ti1 O4 P5 116.8(3) . .
O5 Ti1 O4 P5 28.9(3) . .
O2 Ti1 O4 P5 130(2) . .
C68 P6 O5 Ti1 151.1(3) . .
C62 P6 O5 Ti1 -102.1(3) . .
Pd2 P6 O5 Ti1 21.1(3) . .
O6 Ti1 O5 P6 33.1(3) . .
O3 Ti1 O5 P6 -115(2) . .
O4 Ti1 O5 P6 -57.1(3) . .
O1 Ti1 O5 P6 -145.1(3) . .
O2 Ti1 O5 P6 126.2(3) . .
C80 P7 O6 Ti1 -116.2(3) . .
C74 P7 O6 Ti1 142.6(3) . .
Pd2 P7 O6 Ti1 14.4(3) . .
O3 Ti1 O6 P7 122.7(3) . .
O4 Ti1 O6 P7 34.2(3) . .
O1 Ti1 O6 P7 -8(3) . .
O5 Ti1 O6 P7 -55.7(3) . .
O2 Ti1 O6 P7 -146.5(3) . .
O1 P1 C1 C2 -157.2(4) . .
C7 P1 C1 C2 96.7(4) . .
Pd1 P1 C1 C2 -32.9(4) . .
O1 P1 C1 C6 25.3(4) . .
C7 P1 C1 C6 -80.8(4) . .
Pd1 P1 C1 C6 149.6(3) . .
C6 C1 C2 C3 2.4(7) . .
P1 C1 C2 C3 -175.1(4) . .
C1 C2 C3 C4 -1.1(8) . .
C2 C3 C4 C5 -0.8(9) . .
C3 C4 C5 C6 1.4(9) . .
C4 C5 C6 C1 -0.1(8) . .
C2 C1 C6 C5 -1.7(7) . .
P1 C1 C6 C5 175.8(4) . .
O1 P1 C7 C12 -105.6(5) . .
C1 P1 C7 C12 2.6(5) . .
Pd1 P1 C7 C12 131.4(4) . .
O1 P1 C7 C8 70.6(5) . .
C1 P1 C7 C8 178.8(5) . .
Pd1 P1 C7 C8 -52.5(5) . .
C12 C7 C8 C9 2.9(10) . .
P1 C7 C8 C9 -173.5(6) . .
C7 C8 C9 C10 -2.3(12) . .
C8 C9 C10 C11 0.0(12) . .
C9 C10 C11 C12 1.6(10) . .
C8 C7 C12 C11 -1.4(9) . .
P1 C7 C12 C11 174.7(5) . .
C10 C11 C12 C7 -0.9(10) . .
O2 P2 C13 C14 -156.1(4) . .
C19 P2 C13 C14 96.9(5) . .
Pd1 P2 C13 C14 -30.9(5) . .
O2 P2 C13 C18 25.4(5) . .
C19 P2 C13 C18 -81.7(5) . .
Pd1 P2 C13 C18 150.6(4) . .
C18 C13 C14 C15 -0.4(9) . .
P2 C13 C14 C15 -178.9(5) . .
C13 C14 C15 C16 2.0(10) . .
C14 C15 C16 C17 -2.3(11) . .
C15 C16 C17 C18 1.1(11) . .
C16 C17 C18 C13 0.5(10) . .
C14 C13 C18 C17 -0.8(8) . .
P2 C13 C18 C17 177.7(5) . .
O2 P2 C19 C24 15.7(4) . .
C13 P2 C19 C24 123.5(4) . .
Pd1 P2 C19 C24 -108.9(4) . .
O2 P2 C19 C20 -168.6(4) . .
C13 P2 C19 C20 -60.8(5) . .
Pd1 P2 C19 C20 66.7(5) . .
C24 C19 C20 C21 0.1(9) . .
P2 C19 C20 C21 -175.6(5) . .
C19 C20 C21 C22 -0.7(11) . .
C20 C21 C22 C23 1.0(12) . .
C21 C22 C23 C24 -0.6(11) . .
C20 C19 C24 C23 0.3(8) . .
P2 C19 C24 C23 175.9(4) . .
C22 C23 C24 C19 0.0(9) . .
O3 P3 C25 C30 -9.5(5) . .
C31 P3 C25 C30 -115.6(4) . .
Pd1 P3 C25 C30 113.8(4) . .
O3 P3 C25 C26 176.9(4) . .
C31 P3 C25 C26 70.8(4) . .
Pd1 P3 C25 C26 -59.8(4) . .
C30 C25 C26 C27 0.8(8) . .
P3 C25 C26 C27 174.5(5) . .
C25 C26 C27 C28 -1.1(10) . .
C26 C27 C28 C29 0.9(12) . .
C27 C28 C29 C30 -0.5(13) . .
C28 C29 C30 C25 0.2(12) . .
C26 C25 C30 C29 -0.4(9) . .
P3 C25 C30 C29 -174.1(6) . .
O3 P3 C31 C36 -5.1(5) . .
C25 P3 C31 C36 101.9(5) . .
Pd1 P3 C31 C36 -122.9(4) . .
O3 P3 C31 C32 171.2(4) . .
C25 P3 C31 C32 -81.8(5) . .
Pd1 P3 C31 C32 53.4(5) . .
C36 C31 C32 C33 -0.9(8) . .
P3 C31 C32 C33 -177.2(4) . .
C31 C32 C33 C34 -0.6(9) . .
C32 C33 C34 C35 1.2(10) . .
C33 C34 C35 C36 -0.3(11) . .
C32 C31 C36 C35 1.8(9) . .
P3 C31 C36 C35 178.2(5) . .
C34 C35 C36 C31 -1.2(11) . .
C49 P4 C37 C42 7.6(6) . .
C43 P4 C37 C42 111.1(5) . .
Pd1 P4 C37 C42 -123.6(5) . .
C49 P4 C37 C38 -173.2(4) . .
C43 P4 C37 C38 -69.7(5) . .
Pd1 P4 C37 C38 55.6(5) . .
C42 C37 C38 C39 -0.5(9) . .
P4 C37 C38 C39 -179.8(5) . .
C37 C38 C39 C40 1.4(10) . .
C38 C39 C40 C41 -1.7(11) . .
C39 C40 C41 C42 1.0(13) . .
C38 C37 C42 C41 -0.1(10) . .
P4 C37 C42 C41 179.1(6) . .
C40 C41 C42 C37 -0.1(13) . .
C37 P4 C43 C44 -4.7(5) . .
C49 P4 C43 C44 100.1(5) . .
Pd1 P4 C43 C44 -132.4(4) . .
C37 P4 C43 C48 178.3(5) . .
C49 P4 C43 C48 -76.9(5) . .
Pd1 P4 C43 C48 50.6(5) . .
C48 C43 C44 C45 -1.1(8) . .
P4 C43 C44 C45 -178.1(4) . .
C43 C44 C45 C46 0.9(9) . .
C44 C45 C46 C47 0.9(11) . .
C45 C46 C47 C48 -2.5(14) . .
C44 C43 C48 C47 -0.5(11) . .
P4 C43 C48 C47 176.7(7) . .
C46 C47 C48 C43 2.3(14) . .
O4 P5 C50 C55 8.6(5) . .
C56 P5 C50 C55 116.3(5) . .
Pd2 P5 C50 C55 -114.0(5) . .
O4 P5 C50 C51 -173.2(4) . .
C56 P5 C50 C51 -65.6(5) . .
Pd2 P5 C50 C51 64.2(5) . .
C55 C50 C51 C52 -0.9(9) . .
P5 C50 C51 C52 -179.1(5) . .
C50 C51 C52 C53 0.7(11) . .
C51 C52 C53 C54 0.9(12) . .
C52 C53 C54 C55 -2.4(13) . .
C53 C54 C55 C50 2.2(12) . .
C51 C50 C55 C54 -0.6(10) . .
P5 C50 C55 C54 177.6(6) . .
O4 P5 C56 C57 -87.5(4) . .
C50 P5 C56 C57 163.7(4) . .
Pd2 P5 C56 C57 36.4(5) . .
O4 P5 C56 C61 89.4(5) . .
C50 P5 C56 C61 -19.3(5) . .
Pd2 P5 C56 C61 -146.6(4) . .
C61 C56 C57 C58 -2.3(8) . .
P5 C56 C57 C58 174.7(5) . .
C56 C57 C58 C59 1.9(10) . .
C57 C58 C59 C60 0.3(11) . .
C58 C59 C60 C61 -1.9(13) . .
C59 C60 C61 C56 1.4(12) . .
C57 C56 C61 C60 0.7(10) . .
P5 C56 C61 C60 -176.3(6) . .
O5 P6 C62 C67 10.3(4) . .
C68 P6 C62 C67 118.7(4) . .
Pd2 P6 C62 C67 -112.6(4) . .
O5 P6 C62 C63 -172.6(4) . .
C68 P6 C62 C63 -64.3(4) . .
Pd2 P6 C62 C63 64.4(4) . .
C67 C62 C63 C64 -0.5(8) . .
P6 C62 C63 C64 -177.5(4) . .
C62 C63 C64 C65 1.1(9) . .
C63 C64 C65 C66 -0.9(9) . .
C64 C65 C66 C67 0.1(9) . .
C63 C62 C67 C66 -0.4(7) . .
P6 C62 C67 C66 176.7(4) . .
C65 C66 C67 C62 0.6(8) . .
O5 P6 C68 C69 -114.7(4) . .
C62 P6 C68 C69 137.3(4) . .
Pd2 P6 C68 C69 12.0(5) . .
O5 P6 C68 C73 63.2(5) . .
C62 P6 C68 C73 -44.8(5) . .
Pd2 P6 C68 C73 -170.2(4) . .
C73 C68 C69 C70 -2.2(9) . .
P6 C68 C69 C70 175.7(5) . .
C68 C69 C70 C71 1.8(10) . .
C69 C70 C71 C72 0.6(11) . .
C70 C71 C72 C73 -2.4(11) . .
C71 C72 C73 C68 2.0(10) . .
C69 C68 C73 C72 0.4(9) . .
P6 C68 C73 C72 -177.5(5) . .
O6 P7 C74 C75 -138.1(4) . .
C80 P7 C74 C75 117.6(4) . .
Pd2 P7 C74 C75 -17.7(5) . .
O6 P7 C74 C79 42.1(4) . .
C80 P7 C74 C79 -62.2(4) . .
Pd2 P7 C74 C79 162.5(3) . .
C79 C74 C75 C76 1.0(8) . .
P7 C74 C75 C76 -178.8(5) . .
C74 C75 C76 C77 -1.6(10) . .
C75 C76 C77 C78 1.2(10) . .
C76 C77 C78 C79 -0.2(10) . .
C77 C78 C79 C74 -0.4(9) . .
C75 C74 C79 C78 -0.1(8) . .
P7 C74 C79 C78 179.8(4) . .
O6 P7 C80 C81 -153.8(4) . .
C74 P7 C80 C81 -48.7(5) . .
Pd2 P7 C80 C81 85.0(4) . .
O6 P7 C80 C85 30.7(5) . .
C74 P7 C80 C85 135.8(4) . .
Pd2 P7 C80 C85 -90.6(4) . .
C85 C80 C81 C82 -0.8(8) . .
P7 C80 C81 C82 -176.3(4) . .
C80 C81 C82 C83 0.1(8) . .
C81 C82 C83 C84 1.2(9) . .
C82 C83 C84 C85 -1.8(10) . .
C83 C84 C85 C80 1.1(9) . .
C81 C80 C85 C84 0.2(8) . .
P7 C80 C85 C84 175.8(5) . .
C98 P8 C86 C87 6.7(6) . .
C92 P8 C86 C87 109.2(5) . .
Pd2 P8 C86 C87 -126.4(5) . .
C98 P8 C86 C91 -173.3(5) . .
C92 P8 C86 C91 -70.9(5) . .
Pd2 P8 C86 C91 53.6(5) . .
C91 C86 C87 C88 -1.7(10) . .
P8 C86 C87 C88 178.2(6) . .
C86 C87 C88 C89 2.2(12) . .
C87 C88 C89 C90 -0.3(14) . .
C88 C89 C90 C91 -2.0(14) . .
C89 C90 C91 C86 2.5(13) . .
C87 C86 C91 C90 -0.6(11) . .
P8 C86 C91 C90 179.4(6) . .
C86 P8 C92 C93 162.7(5) . .
C98 P8 C92 C93 -92.7(5) . .
Pd2 P8 C92 C93 38.3(5) . .
C86 P8 C92 C97 -20.7(6) . .
C98 P8 C92 C97 83.9(6) . .
Pd2 P8 C92 C97 -145.1(5) . .
C97 C92 C93 C94 -1.1(10) . .
P8 C92 C93 C94 175.6(6) . .
C92 C93 C94 C95 0.4(12) . .
C93 C94 C95 C96 1.0(12) . .
C94 C95 C96 C97 -1.6(12) . .
C93 C92 C97 C96 0.5(10) . .
P8 C92 C97 C96 -176.1(6) . .
C95 C96 C97 C92 0.8(11) . .
C105 C100 C101 C103 4(30) . 2_766
C102 C100 C101 C103 4(30) 2_766 2_766
C99 C100 C101 C103 4(30) 2_766 2_766
C105 C100 C101 C102 0.0 . .
C103 C100 C101 C102 -4(30) 2_766 .
C102 C100 C101 C102 0.0(8) 2_766 .
C99 C100 C101 C102 0.0(8) 2_766 .
C105 C100 C101 C102 0.1(8) . 2_766
C103 C100 C101 C102 -4(30) 2_766 2_766
C99 C100 C101 C102 0.04(10) 2_766 2_766
C105 C100 C101 C104 5(31) . 2_766
C103 C100 C101 C104 1(9) 2_766 2_766
C102 C100 C101 C104 5(30) 2_766 2_766
C99 C100 C101 C104 5(30) 2_766 2_766
C100 C101 C102 C103 168(100) . 2_766
C102 C101 C102 C103 168(100) 2_766 2_766
C104 C101 C102 C103 -12(100) 2_766 2_766
C103 C101 C102 C102 -168(100) 2_766 2_766
C100 C101 C102 C102 0.0(8) . 2_766
C104 C101 C102 C102 -179.8(16) 2_766 2_766
C103 C101 C102 C104 12(100) 2_766 2_766
C100 C101 C102 C104 179.9(8) . 2_766
C102 C101 C102 C104 179.8(16) 2_766 2_766
C103 C101 C102 C103 -168(100) 2_766 .
C100 C101 C102 C103 -0.1 . .
C102 C101 C102 C103 -0.1(8) 2_766 .
C104 C101 C102 C103 -179.9(8) 2_766 .
C103 C101 C102 C101 -168(100) 2_766 2_766
C100 C101 C102 C101 0.0(9) . 2_766
C102 C101 C102 C101 0.0(2) 2_766 2_766
C104 C101 C102 C101 -179.8(17) 2_766 2_766
C103 C101 C102 C105 12(100) 2_766 2_766
C100 C101 C102 C105 179.9(9) . 2_766
C102 C101 C102 C105 179.9(16) 2_766 2_766
C104 C101 C102 C105 0.1(2) 2_766 2_766
C103 C101 C102 C100 7(90) 2_766 2_766
C100 C101 C102 C100 174(100) . 2_766
C102 C101 C102 C100 174(100) 2_766 2_766
C104 C101 C102 C100 -5(100) 2_766 2_766
C103 C101 C102 C99 12(100) 2_766 .
C100 C101 C102 C99 180.0 . .
C102 C101 C102 C99 179.9(8) 2_766 .
C104 C101 C102 C99 0.1(8) 2_766 .
C105 C99 C102 C103 -178(100) 2_766 2_766
C104 C99 C102 C103 0.0(2) 2_766 2_766
C100 C99 C102 C103 -179.9(16) 2_766 2_766
C105 C99 C102 C102 -2(17) 2_766 2_766
C104 C99 C102 C102 177(100) 2_766 2_766
C100 C99 C102 C102 -3(31) 2_766 2_766
C105 C99 C102 C104 -178(100) 2_766 2_766
C100 C99 C102 C104 -179.9(17) 2_766 2_766
C105 C99 C102 C101 -179(100) 2_766 .
C104 C99 C102 C101 -0.1(8) 2_766 .
C100 C99 C102 C101 -180.0(9) 2_766 .
C105 C99 C102 C103 1(34) 2_766 .
C104 C99 C102 C103 179.9(8) 2_766 .
C100 C99 C102 C103 0.1(9) 2_766 .
C105 C99 C102 C101 1(34) 2_766 2_766
C104 C99 C102 C101 179.8(16) 2_766 2_766
C100 C99 C102 C101 0.0(2) 2_766 2_766
C104 C99 C102 C105 178(100) 2_766 2_766
C100 C99 C102 C105 -1(33) 2_766 2_766
C105 C99 C102 C100 1(34) 2_766 2_766
C104 C99 C102 C100 179.9(17) 2_766 2_766
C103 C102 C103 C101 177(100) 2_766 2_766
C102 C102 C103 C101 177(100) 2_766 2_766
C104 C102 C103 C101 -1(9) 2_766 2_766
C101 C102 C103 C101 177(100) . 2_766
C105 C102 C103 C101 -3(27) 2_766 2_766
C100 C102 C103 C101 -3(27) 2_766 2_766
C99 C102 C103 C101 -3(28) . 2_766
C103 C102 C103 C102 0.00(14) 2_766 2_766
C104 C102 C103 C102 -178(100) 2_766 2_766
C101 C102 C103 C102 0.1(9) . 2_766
C101 C102 C103 C102 -177(100) 2_766 2_766
C105 C102 C103 C102 -179.9(17) 2_766 2_766
C100 C102 C103 C102 -179.9(17) 2_766 2_766
C99 C102 C103 C102 -179.9(9) . 2_766
C103 C102 C103 C104 -0.1(8) 2_766 .
C102 C102 C103 C104 -0.1(9) 2_766 .
C104 C102 C103 C104 -178(100) 2_766 .
C101 C102 C103 C104 0.0 . .
C101 C102 C103 C104 -177(100) 2_766 .
C105 C102 C103 C104 -180.0(9) 2_766 .
C100 C102 C103 C104 -179.9(9) 2_766 .
C99 C102 C103 C104 -180.0 . .
C103 C102 C103 C100 179.9(16) 2_766 2_766
C102 C102 C103 C100 179.9(17) 2_766 2_766
C104 C102 C103 C100 2(25) 2_766 2_766
C101 C102 C103 C100 180.0(9) . 2_766
C101 C102 C103 C100 3(27) 2_766 2_766
C105 C102 C103 C100 -0.02(13) 2_766 2_766
C99 C102 C103 C100 -0.1(9) . 2_766
C101 C103 C104 C102 -176(100) 2_766 2_766
C102 C103 C104 C102 0.1(8) . 2_766
C100 C103 C104 C102 -177(100) 2_766 2_766
C101 C103 C104 C105 -176(100) 2_766 .
C102 C103 C104 C105 -0.1(8) 2_766 .
C102 C103 C104 C105 0.0 . .
C100 C103 C104 C105 -177(100) 2_766 .
C102 C103 C104 C101 176(100) 2_766 2_766
C102 C103 C104 C101 176(100) . 2_766
C100 C103 C104 C101 -1(9) 2_766 2_766
C101 C103 C104 C99 -176(100) 2_766 2_766
C102 C103 C104 C99 -0.02(11) 2_766 2_766
C102 C103 C104 C99 0.1(8) . 2_766
C100 C103 C104 C99 -177(100) 2_766 2_766
C101 C100 C105 C99 -180(100) . 2_766
C103 C100 C105 C99 -179(100) 2_766 2_766
C102 C100 C105 C99 -179(100) 2_766 2_766
C101 C100 C105 C104 0.0 . .
C103 C100 C105 C104 0.1(7) 2_766 .
C102 C100 C105 C104 0.1(8) 2_766 .
C99 C100 C105 C104 180(100) 2_766 .
C101 C100 C105 C102 -0.1(8) . 2_766
C103 C100 C105 C102 0.02(13) 2_766 2_766
C99 C100 C105 C102 179(100) 2_766 2_766
C102 C104 C105 C99 180(100) 2_766 2_766
C103 C104 C105 C99 180(100) . 2_766
C101 C104 C105 C99 180(100) 2_766 2_766
C102 C104 C105 C100 -0.1(8) 2_766 .
C103 C104 C105 C100 0.0 . .
C101 C104 C105 C100 -0.1(9) 2_766 .
C99 C104 C105 C100 -180(100) 2_766 .
C103 C104 C105 C102 0.1(8) . 2_766
C101 C104 C105 C102 0.0(2) 2_766 2_766
C99 C104 C105 C102 -180(100) 2_766 2_766
C110 C107 C108 C111 0.0(3) 2_675 2_675
C112 C107 C108 C111 -5.0(17) . 2_675
C110 C107 C108 C109 5.0(19) 2_675 .
C111 C107 C108 C109 5.0(17) 2_675 .
C112 C107 C108 C109 0.0 . .
C110 C107 C108 C112 3.1(14) 2_675 2_675
C111 C107 C108 C112 3.1(12) 2_675 2_675
C112 C107 C108 C112 -1.9(7) . 2_675
C111 C108 C109 C112 -0.1(6) 2_675 2_675
C107 C108 C109 C112 -4.1(14) . 2_675
C111 C108 C109 C110 4.0(14) 2_675 .
C107 C108 C109 C110 -0.1 . .
C112 C108 C109 C110 4.1(14) 2_675 .
C107 C108 C109 C111 -4.0(14) . 2_675
C112 C108 C109 C111 0.1(6) 2_675 2_675
C111 C108 C109 C106 -176.0(14) 2_675 .
C107 C108 C109 C106 180.0 . .
C112 C108 C109 C106 -175.9(14) 2_675 .
C108 C109 C110 C112 -20(7) . 2_675
C111 C109 C110 C112 -18(6) 2_675 2_675
C106 C109 C110 C112 160(7) . 2_675
C112 C109 C110 C107 0(2) 2_675 2_675
C108 C109 C110 C107 -20(8) . 2_675
C111 C109 C110 C107 -17(8) 2_675 2_675
C106 C109 C110 C107 160(8) . 2_675
C112 C109 C110 C111 20(7) 2_675 .
C108 C109 C110 C111 0.0 . .
C111 C109 C110 C111 2.6(9) 2_675 .
C106 C109 C110 C111 -180.0 . .
C112 C109 C110 C111 18(6) 2_675 2_675
C108 C109 C110 C111 -2.6(9) . 2_675
C106 C109 C110 C111 177.4(9) . 2_675
C112 C110 C111 C108 -167(5) 2_675 2_675
C107 C110 C111 C108 0.0(3) 2_675 2_675
C109 C110 C111 C108 -175(2) . 2_675
C111 C110 C111 C108 -173(3) 2_675 2_675
C112 C110 C111 C107 -167(5) 2_675 2_675
C109 C110 C111 C107 -175(2) . 2_675
C111 C110 C111 C107 -173(3) 2_675 2_675
C112 C110 C111 C112 8(3) 2_675 .
C107 C110 C111 C112 175(2) 2_675 .
C109 C110 C111 C112 0.0 . .
C111 C110 C111 C112 2.2(7) 2_675 .
C112 C110 C111 C109 0.0(8) 2_675 2_675
C107 C110 C111 C109 167(5) 2_675 2_675
C109 C110 C111 C109 -8(3) . 2_675
C111 C110 C111 C109 -5(2) 2_675 2_675
C107 C110 C111 C112 167(5) 2_675 2_675
C109 C110 C111 C112 -8(3) . 2_675
C111 C110 C111 C112 -5(2) 2_675 2_675
C112 C110 C111 C110 5(2) 2_675 2_675
C107 C110 C111 C110 173(3) 2_675 2_675
C109 C110 C111 C110 -2.2(8) . 2_675
C111 C110 C111 C110 0.00(12) 2_675 2_675
C112 C110 C111 C111 5(2) 2_675 2_675
C107 C110 C111 C111 173(3) 2_675 2_675
C109 C110 C111 C111 -2.2(7) . 2_675
C111 C107 C112 C110 156(9) 2_675 2_675
C108 C107 C112 C110 160(8) . 2_675
C110 C107 C112 C109 0(2) 2_675 2_675
C111 C107 C112 C109 156(9) 2_675 2_675
C108 C107 C112 C109 160(8) . 2_675
C110 C107 C112 C111 -160(7) 2_675 .
C111 C107 C112 C111 -3.5(12) 2_675 .
C108 C107 C112 C111 0.0 . .
C110 C107 C112 C111 -156(9) 2_675 2_675
C108 C107 C112 C111 3.5(12) . 2_675
C110 C107 C112 C108 -156(9) 2_675 2_675
C111 C107 C112 C108 0.0(8) 2_675 2_675
C108 C107 C112 C108 3.5(15) . 2_675
C108 C111 C112 C110 164(6) 2_675 2_675
C107 C111 C112 C110 0(3) 2_675 2_675
C110 C111 C112 C110 -12(4) . 2_675
C109 C111 C112 C110 164(6) 2_675 2_675
C112 C111 C112 C110 -9(4) 2_675 2_675
C111 C111 C112 C110 -9(4) 2_675 2_675
C108 C111 C112 C109 0.1(6) 2_675 2_675
C107 C111 C112 C109 -164(6) 2_675 2_675
C110 C111 C112 C109 -176.0(16) . 2_675
C112 C111 C112 C109 -174(2) 2_675 2_675
C110 C111 C112 C109 -164(6) 2_675 2_675
C111 C111 C112 C109 -174(2) 2_675 2_675
C108 C111 C112 C107 176.0(17) 2_675 .
C107 C111 C112 C107 12(5) 2_675 .
C110 C111 C112 C107 0.0 . .
C109 C111 C112 C107 175.9(16) 2_675 .
C112 C111 C112 C107 2.4(8) 2_675 .
C110 C111 C112 C107 12(4) 2_675 .
C111 C111 C112 C107 2.4(8) 2_675 .
C108 C111 C112 C111 174(2) 2_675 2_675
C107 C111 C112 C111 9(4) 2_675 2_675
C110 C111 C112 C111 -2.4(8) . 2_675
C109 C111 C112 C111 174(2) 2_675 2_675
C112 C111 C112 C111 0.0(4) 2_675 2_675
C110 C111 C112 C111 9(4) 2_675 2_675
C107 C111 C112 C108 -164(6) 2_675 2_675
C110 C111 C112 C108 -176.0(17) . 2_675
C109 C111 C112 C108 -0.1(6) 2_675 2_675
C112 C111 C112 C108 -174(3) 2_675 2_675
C110 C111 C112 C108 -164(6) 2_675 2_675
C111 C111 C112 C108 -174(2) 2_675 2_675
