#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:24 +0100 (vie 25 de mar de 2016) $
#$Revision: 179764 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006029.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_7006029
loop_
_publ_author_name
'Solé, Daniel'
'Solans, Xavier'
'Font-Bardia, Mercé'
_publ_section_title
;
 N,N-Dialkyl-2-iodoanilines: a versatile source for the synthesis of
 Pd(ii) complexes. Synthesis of novel OCP- and CCN-pincer palladium
 complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4286
_journal_page_last               4292
_journal_paper_doi               10.1039/b708306h
_journal_year                    2007
_chemical_formula_moiety
' C116 H112 N16 P4 Pd4, 4(C F3 O3 S), (C H4 O), C H2 Cl2, (H2 O)'
_chemical_formula_sum            'C124 H120 Cl2 F12 N16 O20 P4 Pd4 S4'
_chemical_formula_weight         3131.11
_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                90.80(2)
_cell_angle_beta                 96.83(2)
_cell_angle_gamma                91.37(2)
_cell_formula_units_Z            2
_cell_length_a                   14.493(4)
_cell_length_b                   14.905(2)
_cell_length_c                   33.266(7)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      2.58
_cell_volume                     7132(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.741
_diffrn_measured_fraction_theta_max 0.741
_diffrn_measurement_device_type  'MAR345 wth image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            72516
_diffrn_reflns_theta_full        32.34
_diffrn_reflns_theta_max         32.34
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.158
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         37777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0777
_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)+(0.1573P)²+8.1507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2510
_reflns_number_gt                29025
_reflns_number_total             37777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708306h.txt
_cod_data_source_block           sokm136a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006029
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.46361(2) 0.22564(2) 0.343437(9) 0.03577(9) Uani 1 1 d . . .
Pd2 Pd 0.21883(2) -0.13791(2) 0.326747(10) 0.03890(9) Uani 1 1 d . . .
Pd3 Pd 0.01330(2) 0.02188(2) 0.163633(10) 0.03813(9) Uani 1 1 d . . .
Pd4 Pd 0.39916(3) 0.23027(2) 0.150619(10) 0.04069(10) Uani 1 1 d . . .
P1 P 0.54134(8) 0.35977(7) 0.34516(3) 0.0380(2) Uani 1 1 d . . .
P2 P 0.30591(9) -0.19879(9) 0.38016(4) 0.0433(3) Uani 1 1 d . . .
P3 P -0.12271(8) -0.04825(8) 0.17411(4) 0.0422(2) Uani 1 1 d . . .
P4 P 0.37203(10) 0.22187(9) 0.08161(4) 0.0450(3) Uani 1 1 d . . .
N1 N 0.3689(3) 0.1182(2) 0.34425(11) 0.0387(7) Uani 1 1 d . . .
N2 N 0.2938(3) 0.1304(2) 0.36568(11) 0.0370(7) Uani 1 1 d . . .
N3 N 0.2773(3) -0.0048(2) 0.33928(12) 0.0418(8) Uani 1 1 d . . .
N4 N 0.6281(3) 0.2203(3) 0.41788(13) 0.0473(9) Uani 1 1 d . . .
N5 N 0.1579(3) -0.1023(3) 0.26887(11) 0.0390(7) Uani 1 1 d . . .
N6 N 0.1620(3) -0.1658(2) 0.23942(12) 0.0398(7) Uani 1 1 d . . .
N7 N 0.0925(2) -0.0522(2) 0.20955(11) 0.0344(7) Uani 1 1 d . . .
N8 N 0.0796(4) -0.2420(4) 0.37797(19) 0.0702(14) Uani 1 1 d . . .
N9 N 0.4738(3) 0.2065(3) 0.27909(11) 0.0412(8) Uani 1 1 d . . .
N10 N 0.1263(2) 0.1113(2) 0.15984(12) 0.0378(7) Uani 1 1 d . . .
N11 N 0.1058(3) 0.1997(3) 0.15380(12) 0.0427(8) Uani 1 1 d . . .
N12 N 0.2577(3) 0.1899(3) 0.15677(12) 0.0428(8) Uani 1 1 d . . .
N13 N -0.0772(4) -0.0534(4) 0.07757(15) 0.0653(14) Uani 1 1 d . . .
N14 N 0.4440(3) 0.2119(3) 0.21235(12) 0.0437(8) Uani 1 1 d . . .
N15 N 0.5295(3) 0.1797(3) 0.22263(11) 0.0398(7) Uani 1 1 d . . .
N16 N 0.4615(4) 0.4167(3) 0.11688(16) 0.0629(12) Uani 1 1 d . . .
C1 C 0.3546(3) 0.0376(3) 0.32830(12) 0.0381(8) Uani 1 1 d . . .
H1 H 0.3933 0.0119 0.3112 0.046 Uiso 1 1 calc R . .
C2 C 0.2402(3) 0.0561(3) 0.36224(14) 0.0422(9) Uani 1 1 d . . .
H2 H 0.1855 0.0478 0.3739 0.051 Uiso 1 1 calc R . .
C3 C 0.2837(3) 0.2170(4) 0.38633(16) 0.0480(10) Uani 1 1 d . . .
H3A H 0.2284 0.2152 0.4001 0.058 Uiso 1 1 calc R . .
H3B H 0.2778 0.2647 0.3668 0.058 Uiso 1 1 calc R . .
C4 C 0.3700(3) 0.2341(3) 0.41692(14) 0.0411(9) Uani 1 1 d . . .
C5 C 0.3637(4) 0.2473(4) 0.45735(17) 0.0535(12) Uani 1 1 d . . .
H5 H 0.3053 0.2535 0.4659 0.064 Uiso 1 1 calc R . .
C6 C 0.4406(5) 0.2516(4) 0.48561(18) 0.0652(16) Uani 1 1 d . . .
H6 H 0.4341 0.2598 0.5129 0.078 Uiso 1 1 calc R . .
C7 C 0.5296(4) 0.2435(4) 0.47313(14) 0.0530(12) Uani 1 1 d . . .
H7 H 0.5822 0.2459 0.4921 0.064 Uiso 1 1 calc R . .
C8 C 0.5385(3) 0.2318(3) 0.43165(14) 0.0423(9) Uani 1 1 d . . .
C9 C 0.4593(3) 0.2343(3) 0.40306(12) 0.0387(8) Uani 1 1 d . . .
C10 C 0.6364(5) 0.1323(4) 0.40023(19) 0.0622(15) Uani 1 1 d . . .
H10A H 0.6177 0.0875 0.4183 0.093 Uiso 1 1 calc R . .
H10B H 0.6998 0.1235 0.3958 0.093 Uiso 1 1 calc R . .
H10C H 0.5972 0.1273 0.3749 0.093 Uiso 1 1 calc R . .
C11 C 0.7064(4) 0.2457(5) 0.4478(2) 0.0645(15) Uani 1 1 d . . .
H11A H 0.6984 0.3053 0.4578 0.097 Uiso 1 1 calc R . .
H11B H 0.7630 0.2438 0.4355 0.097 Uiso 1 1 calc R . .
H11C H 0.7095 0.2045 0.4699 0.097 Uiso 1 1 calc R . .
C12 C 0.4672(4) 0.4410(3) 0.31562(15) 0.0447(10) Uani 1 1 d . . .
C13 C 0.3804(4) 0.4167(4) 0.29813(18) 0.0518(11) Uani 1 1 d . . .
H13 H 0.3554 0.3605 0.3031 0.062 Uiso 1 1 calc R . .
C14 C 0.3289(4) 0.4756(4) 0.2728(2) 0.0592(14) Uani 1 1 d . . .
H14 H 0.2707 0.4579 0.2599 0.071 Uiso 1 1 calc R . .
C15 C 0.3652(4) 0.5619(4) 0.2670(2) 0.0585(14) Uani 1 1 d . . .
H15 H 0.3320 0.6016 0.2499 0.070 Uiso 1 1 calc R . .
C16 C 0.4538(5) 0.5880(4) 0.2877(2) 0.0613(14) Uani 1 1 d . . .
H16 H 0.4772 0.6461 0.2854 0.074 Uiso 1 1 calc R . .
C17 C 0.5042(4) 0.5273(4) 0.31096(18) 0.0549(12) Uani 1 1 d . . .
H17 H 0.5630 0.5434 0.3237 0.066 Uiso 1 1 calc R . .
C18 C 0.6413(3) 0.3505(3) 0.31724(14) 0.0407(9) Uani 1 1 d . . .
C19 C 0.6388(4) 0.3822(4) 0.27760(16) 0.0541(12) Uani 1 1 d . . .
H19 H 0.5886 0.4149 0.2663 0.065 Uiso 1 1 calc R . .
C20 C 0.7110(5) 0.3645(5) 0.25576(19) 0.0637(15) Uani 1 1 d . . .
H20 H 0.7084 0.3821 0.2289 0.076 Uiso 1 1 calc R . .
C21 C 0.7910(4) 0.3188(5) 0.2744(2) 0.0652(16) Uani 1 1 d . . .
H21 H 0.8411 0.3085 0.2601 0.078 Uiso 1 1 calc R . .
C22 C 0.7924(4) 0.2919(5) 0.3116(2) 0.0651(15) Uani 1 1 d . . .
H22 H 0.8443 0.2624 0.3236 0.078 Uiso 1 1 calc R . .
C23 C 0.7189(4) 0.3058(4) 0.33382(17) 0.0509(11) Uani 1 1 d . . .
H23 H 0.7218 0.2850 0.3601 0.061 Uiso 1 1 calc R . .
C24 C 0.5765(4) 0.4241(3) 0.39132(14) 0.0438(9) Uani 1 1 d . . .
C25 C 0.6685(4) 0.4532(4) 0.40261(19) 0.0582(14) Uani 1 1 d . . .
H25 H 0.7153 0.4346 0.3878 0.070 Uiso 1 1 calc R . .
C26 C 0.6896(5) 0.5099(4) 0.4360(2) 0.0717(18) Uani 1 1 d . . .
H26 H 0.7505 0.5309 0.4428 0.086 Uiso 1 1 calc R . .
C27 C 0.6227(6) 0.5355(4) 0.45887(18) 0.0702(18) Uani 1 1 d . . .
H27 H 0.6386 0.5704 0.4822 0.084 Uiso 1 1 calc R . .
C28 C 0.5264(5) 0.5082(4) 0.44690(18) 0.0647(15) Uani 1 1 d . . .
H28 H 0.4785 0.5284 0.4607 0.078 Uiso 1 1 calc R . .
C29 C 0.5105(4) 0.4519(4) 0.41462(16) 0.0532(12) Uani 1 1 d . . .
H29 H 0.4499 0.4302 0.4076 0.064 Uiso 1 1 calc R . .
C30 C 0.1160(3) -0.0346(3) 0.25051(13) 0.0385(8) Uani 1 1 d . . .
H30 H 0.1035 0.0187 0.2634 0.046 Uiso 1 1 calc R . .
C31 C 0.1249(3) -0.1336(4) 0.20422(13) 0.0439(10) Uani 1 1 d . . .
H31 H 0.1221 -0.1637 0.1794 0.053 Uiso 1 1 calc R . .
C32 C 0.2057(4) -0.2537(3) 0.24788(16) 0.0491(11) Uani 1 1 d . . .
H32A H 0.2714 -0.2442 0.2569 0.059 Uiso 1 1 calc R . .
H32B H 0.1998 -0.2900 0.2232 0.059 Uiso 1 1 calc R . .
C33 C 0.1605(4) -0.3016(3) 0.27957(18) 0.0518(12) Uani 1 1 d . . .
C34 C 0.1214(5) -0.3861(4) 0.2724(2) 0.072(2) Uani 1 1 d . . .
H34 H 0.1289 -0.4169 0.2485 0.087 Uiso 1 1 calc R . .
C35 C 0.0707(6) -0.4255(5) 0.3007(3) 0.087(3) Uani 1 1 d . . .
H35 H 0.0481 -0.4843 0.2965 0.104 Uiso 1 1 calc R . .
C36 C 0.0541(5) -0.3796(5) 0.3341(3) 0.086(3) Uani 1 1 d . . .
H36 H 0.0167 -0.4063 0.3517 0.103 Uiso 1 1 calc R . .
C37 C 0.0924(4) -0.2900(4) 0.3437(2) 0.0601(15) Uani 1 1 d . . .
C38 C 0.0252(6) -0.1582(6) 0.3696(2) 0.085(2) Uani 1 1 d . . .
H38A H 0.0525 -0.1234 0.3498 0.128 Uiso 1 1 calc R . .
H38B H 0.0263 -0.1234 0.3942 0.128 Uiso 1 1 calc R . .
H38C H -0.0379 -0.1743 0.3595 0.128 Uiso 1 1 calc R . .
C39 C 0.0384(7) -0.2925(7) 0.4097(3) 0.098(3) Uani 1 1 d . . .
H39A H -0.0258 -0.2776 0.4093 0.147 Uiso 1 1 calc R . .
H39B H 0.0713 -0.2771 0.4357 0.147 Uiso 1 1 calc R . .
H39C H 0.0428 -0.3557 0.4046 0.147 Uiso 1 1 calc R . .
C40 C 0.1500(4) -0.2566(3) 0.31549(16) 0.0471(10) Uani 1 1 d . . .
C41 C 0.2812(4) -0.3096(3) 0.39991(17) 0.0502(12) Uani 1 1 d . . .
C42 C 0.2853(4) -0.3820(3) 0.37448(17) 0.0542(12) Uani 1 1 d . . .
H42 H 0.2985 -0.3742 0.3480 0.065 Uiso 1 1 calc R . .
C43 C 0.2692(5) -0.4688(4) 0.3891(2) 0.0628(15) Uani 1 1 d . . .
H43 H 0.2683 -0.5179 0.3715 0.075 Uiso 1 1 calc R . .
C44 C 0.2552(6) -0.4821(5) 0.4276(3) 0.088(3) Uani 1 1 d . . .
H44 H 0.2452 -0.5398 0.4367 0.106 Uiso 1 1 calc R . .
C45 C 0.2556(6) -0.4096(5) 0.4535(2) 0.077(2) Uani 1 1 d . . .
H45 H 0.2462 -0.4189 0.4803 0.092 Uiso 1 1 calc R . .
C46 C 0.2700(5) -0.3216(4) 0.44048(16) 0.0601(14) Uani 1 1 d . . .
H46 H 0.2720 -0.2730 0.4584 0.072 Uiso 1 1 calc R . .
C47 C 0.3176(4) -0.1165(4) 0.42195(15) 0.0498(11) Uani 1 1 d . . .
C48 C 0.3978(4) -0.0657(4) 0.43236(18) 0.0567(13) Uani 1 1 d . . .
H48 H 0.4500 -0.0773 0.4196 0.068 Uiso 1 1 calc R . .
C49 C 0.4026(5) 0.0040(5) 0.4623(2) 0.0686(16) Uani 1 1 d . . .
H49 H 0.4565 0.0386 0.4691 0.082 Uiso 1 1 calc R . .
C50 C 0.3241(6) 0.0177(5) 0.48046(19) 0.076(2) Uani 1 1 d . . .
H50 H 0.3250 0.0630 0.5000 0.091 Uiso 1 1 calc R . .
C51 C 0.2460(7) -0.0320(6) 0.4711(2) 0.086(2) Uani 1 1 d . . .
H51 H 0.1948 -0.0208 0.4846 0.103 Uiso 1 1 calc R . .
C52 C 0.2397(5) -0.0990(5) 0.4421(2) 0.0648(15) Uani 1 1 d . . .
H52 H 0.1847 -0.1324 0.4358 0.078 Uiso 1 1 calc R . .
C53 C 0.4232(4) -0.2135(3) 0.36810(15) 0.0469(10) Uani 1 1 d . . .
C54 C 0.4548(4) -0.1745(4) 0.33408(15) 0.0488(10) Uani 1 1 d . . .
H54 H 0.4135 -0.1437 0.3160 0.059 Uiso 1 1 calc R . .
C55 C 0.5454(4) -0.1809(5) 0.3270(2) 0.0651(15) Uani 1 1 d . . .
H55 H 0.5626 -0.1601 0.3027 0.078 Uiso 1 1 calc R . .
C56 C 0.6104(5) -0.2164(6) 0.3540(3) 0.083(2) Uani 1 1 d . . .
H56 H 0.6733 -0.2107 0.3510 0.100 Uiso 1 1 calc R . .
C57 C 0.5800(5) -0.2625(5) 0.3870(2) 0.077(2) Uani 1 1 d . . .
H57 H 0.6213 -0.2958 0.4040 0.092 Uiso 1 1 calc R . .
C58 C 0.4909(5) -0.2576(5) 0.3933(2) 0.0752(19) Uani 1 1 d . . .
H58 H 0.4728 -0.2853 0.4161 0.090 Uiso 1 1 calc R . .
C59 C 0.2173(3) 0.1066(3) 0.16235(13) 0.0409(9) Uani 1 1 d . . .
H59 H 0.2502 0.0543 0.1672 0.049 Uiso 1 1 calc R . .
C60 C 0.1858(4) 0.2445(4) 0.15195(15) 0.0477(10) Uani 1 1 d . . .
H60 H 0.1909 0.3059 0.1478 0.057 Uiso 1 1 calc R . .
C61 C 0.0104(4) 0.2275(4) 0.15174(16) 0.0488(11) Uani 1 1 d . . .
H61A H 0.0081 0.2917 0.1476 0.059 Uiso 1 1 calc R . .
H61B H -0.0131 0.2149 0.1772 0.059 Uiso 1 1 calc R . .
C62 C -0.0499(4) 0.1802(4) 0.11820(16) 0.0508(11) Uani 1 1 d . . .
C63 C -0.0972(4) 0.2308(5) 0.0871(2) 0.0621(16) Uani 1 1 d . . .
H63 H -0.0972 0.2932 0.0885 0.075 Uiso 1 1 calc R . .
C64 C -0.1436(4) 0.1840(6) 0.0542(2) 0.075(2) Uani 1 1 d . . .
H64 H -0.1810 0.2148 0.0346 0.090 Uiso 1 1 calc R . .
C65 C -0.1355(4) 0.0934(7) 0.05017(19) 0.080(2) Uani 1 1 d . . .
H65 H -0.1621 0.0653 0.0263 0.096 Uiso 1 1 calc R . .
C66 C -0.0882(4) 0.0400(4) 0.08074(17) 0.0522(12) Uani 1 1 d . . .
C67 C -0.0490(3) 0.0865(4) 0.11657(13) 0.0463(11) Uani 1 1 d . . .
C68 C 0.0195(6) -0.0836(6) 0.0749(3) 0.088(3) Uani 1 1 d . . .
H68A H 0.0372 -0.0693 0.0488 0.132 Uiso 1 1 calc R . .
H68B H 0.0221 -0.1473 0.0786 0.132 Uiso 1 1 calc R . .
H68C H 0.0615 -0.0537 0.0956 0.132 Uiso 1 1 calc R . .
C69 C -0.1383(6) -0.1000(7) 0.0469(2) 0.092(3) Uani 1 1 d . . .
H69A H -0.1984 -0.0734 0.0447 0.137 Uiso 1 1 calc R . .
H69B H -0.1441 -0.1619 0.0540 0.137 Uiso 1 1 calc R . .
H69C H -0.1135 -0.0959 0.0215 0.137 Uiso 1 1 calc R . .
C70 C -0.0992(4) -0.1648(4) 0.18682(19) 0.0534(12) Uani 1 1 d . . .
C71 C -0.0805(5) -0.2254(5) 0.1581(2) 0.0695(18) Uani 1 1 d . . .
H71 H -0.0845 -0.2059 0.1315 0.083 Uiso 1 1 calc R . .
C72 C -0.0559(5) -0.3142(5) 0.1650(4) 0.101(4) Uani 1 1 d . . .
H72 H -0.0408 -0.3530 0.1447 0.121 Uiso 1 1 calc R . .
C73 C -0.0560(6) -0.3399(5) 0.2064(3) 0.084(2) Uani 1 1 d . . .
H73 H -0.0452 -0.3994 0.2131 0.101 Uiso 1 1 calc R . .
C74 C -0.0717(5) -0.2796(5) 0.2369(3) 0.078(2) Uani 1 1 d . . .
H74 H -0.0663 -0.2960 0.2640 0.094 Uiso 1 1 calc R . .
C75 C -0.0956(4) -0.1944(4) 0.2252(2) 0.0599(14) Uani 1 1 d . . .
H75 H -0.1102 -0.1544 0.2450 0.072 Uiso 1 1 calc R . .
C76 C -0.1615(3) -0.0024(3) 0.22059(14) 0.0413(9) Uani 1 1 d . . .
C77 C -0.2454(4) -0.0297(4) 0.23291(16) 0.0506(11) Uani 1 1 d . . .
H77 H -0.2862 -0.0659 0.2157 0.061 Uiso 1 1 calc R . .
C78 C -0.2698(4) -0.0047(5) 0.2701(2) 0.0618(14) Uani 1 1 d . . .
H78 H -0.3267 -0.0235 0.2777 0.074 Uiso 1 1 calc R . .
C79 C -0.2106(5) 0.0476(5) 0.2957(2) 0.0693(17) Uani 1 1 d . . .
H79 H -0.2264 0.0631 0.3211 0.083 Uiso 1 1 calc R . .
C80 C -0.1257(4) 0.0785(5) 0.2841(2) 0.0729(19) Uani 1 1 d . . .
H80 H -0.0854 0.1148 0.3015 0.088 Uiso 1 1 calc R . .
C81 C -0.1026(4) 0.0536(4) 0.24570(16) 0.0490(11) Uani 1 1 d . . .
H81 H -0.0474 0.0750 0.2372 0.059 Uiso 1 1 calc R . .
C82 C -0.2296(3) -0.0521(4) 0.13808(17) 0.0520(11) Uani 1 1 d . . .
C83 C -0.2671(4) 0.0297(4) 0.12687(18) 0.0554(13) Uani 1 1 d . . .
H83 H -0.2370 0.0831 0.1362 0.067 Uiso 1 1 calc R . .
C84 C -0.3519(4) 0.0307(5) 0.1009(2) 0.0658(16) Uani 1 1 d . . .
H84 H -0.3770 0.0849 0.0922 0.079 Uiso 1 1 calc R . .
C85 C -0.3959(4) -0.0476(6) 0.0890(2) 0.0708(18) Uani 1 1 d . . .
H85 H -0.4521 -0.0464 0.0723 0.085 Uiso 1 1 calc R . .
C86 C -0.3609(5) -0.1281(6) 0.1005(2) 0.080(2) Uani 1 1 d . . .
H86 H -0.3915 -0.1814 0.0914 0.096 Uiso 1 1 calc R . .
C87 C -0.2775(4) -0.1291(5) 0.1265(2) 0.0674(17) Uani 1 1 d . . .
H87 H -0.2545 -0.1836 0.1360 0.081 Uiso 1 1 calc R . .
C88 C 0.5463(4) 0.1772(3) 0.26247(14) 0.0447(10) Uani 1 1 d . . .
H88 H 0.6010 0.1576 0.2768 0.054 Uiso 1 1 calc R . .
C89 C 0.4104(3) 0.2270(3) 0.24640(12) 0.0398(9) Uani 1 1 d . . .
H89 H 0.3514 0.2486 0.2484 0.048 Uiso 1 1 calc R . .
C90 C 0.5894(4) 0.1552(4) 0.19098(15) 0.0504(11) Uani 1 1 d . . .
H90A H 0.6489 0.1351 0.2036 0.061 Uiso 1 1 calc R . .
H90B H 0.5600 0.1067 0.1740 0.061 Uiso 1 1 calc R . .
C91 C 0.6033(4) 0.2352(4) 0.16599(17) 0.0541(13) Uani 1 1 d . . .
C92 C 0.6937(4) 0.2625(4) 0.16064(18) 0.0597(14) Uani 1 1 d . . .
H92 H 0.7441 0.2285 0.1706 0.072 Uiso 1 1 calc R . .
C93 C 0.7075(5) 0.3434(5) 0.1396(2) 0.0730(19) Uani 1 1 d . . .
H93 H 0.7671 0.3618 0.1351 0.088 Uiso 1 1 calc R . .
C94 C 0.6305(6) 0.3956(5) 0.1257(2) 0.077(2) Uani 1 1 d . . .
H94 H 0.6398 0.4498 0.1131 0.093 Uiso 1 1 calc R . .
C95 C 0.5392(5) 0.3659(4) 0.13087(16) 0.0572(13) Uani 1 1 d . . .
C96 C 0.5278(4) 0.2821(3) 0.14853(15) 0.0473(10) Uani 1 1 d . . .
C97 C 0.4138(7) 0.4524(5) 0.1507(3) 0.089(2) Uani 1 1 d . . .
H97A H 0.3882 0.4034 0.1646 0.133 Uiso 1 1 calc R . .
H97B H 0.3647 0.4906 0.1401 0.133 Uiso 1 1 calc R . .
H97C H 0.4577 0.4862 0.1692 0.133 Uiso 1 1 calc R . .
C98 C 0.4819(7) 0.4902(6) 0.0897(3) 0.097(3) Uani 1 1 d . . .
H98A H 0.5390 0.5205 0.1003 0.146 Uiso 1 1 calc R . .
H98B H 0.4323 0.5320 0.0879 0.146 Uiso 1 1 calc R . .
H98C H 0.4877 0.4660 0.0633 0.146 Uiso 1 1 calc R . .
C99 C 0.3693(3) 0.1039(4) 0.06612(14) 0.0442(10) Uani 1 1 d . . .
C100 C 0.3661(4) 0.0375(4) 0.09591(15) 0.0474(10) Uani 1 1 d . . .
H100 H 0.3712 0.0538 0.1232 0.057 Uiso 1 1 calc R . .
C101 C 0.3549(4) -0.0546(4) 0.08376(16) 0.0553(12) Uani 1 1 d . . .
H101 H 0.3510 -0.0989 0.1030 0.066 Uiso 1 1 calc R . .
C102 C 0.3499(5) -0.0765(4) 0.0445(2) 0.0658(16) Uani 1 1 d . . .
H102 H 0.3429 -0.1367 0.0368 0.079 Uiso 1 1 calc R . .
C103 C 0.3551(5) -0.0109(5) 0.01417(19) 0.0650(16) Uani 1 1 d . . .
H103 H 0.3494 -0.0276 -0.0131 0.078 Uiso 1 1 calc R . .
C104 C 0.3686(4) 0.0771(4) 0.02581(16) 0.0538(12) Uani 1 1 d . . .
H104 H 0.3776 0.1199 0.0065 0.065 Uiso 1 1 calc R . .
C105 C 0.2563(4) 0.2604(4) 0.06518(17) 0.0537(12) Uani 1 1 d . . .
C106 C 0.2402(6) 0.3530(5) 0.0683(3) 0.082(2) Uani 1 1 d . . .
H106 H 0.2887 0.3924 0.0780 0.099 Uiso 1 1 calc R . .
C107 C 0.1511(6) 0.3857(6) 0.0567(2) 0.080(2) Uani 1 1 d . . .
H107 H 0.1403 0.4469 0.0579 0.096 Uiso 1 1 calc R . .
C108 C 0.0800(7) 0.3254(6) 0.0437(3) 0.088(2) Uani 1 1 d . . .
H108 H 0.0210 0.3466 0.0354 0.106 Uiso 1 1 calc R . .
C109 C 0.0947(6) 0.2314(6) 0.0427(2) 0.078(2) Uani 1 1 d . . .
H109 H 0.0453 0.1909 0.0359 0.094 Uiso 1 1 calc R . .
C110 C 0.1838(4) 0.2016(5) 0.05204(17) 0.0620(14) Uani 1 1 d . . .
H110 H 0.1952 0.1408 0.0494 0.074 Uiso 1 1 calc R . .
C111 C 0.4451(4) 0.2706(4) 0.04711(14) 0.0489(11) Uani 1 1 d . . .
C112 C 0.4082(5) 0.3157(5) 0.0129(2) 0.0717(19) Uani 1 1 d . . .
H112 H 0.3443 0.3233 0.0082 0.086 Uiso 1 1 calc R . .
C113 C 0.4663(7) 0.3505(6) -0.0149(3) 0.095(3) Uani 1 1 d . . .
H113 H 0.4410 0.3835 -0.0369 0.114 Uiso 1 1 calc R . .
C114 C 0.5591(5) 0.3352(6) -0.0094(2) 0.085(2) Uani 1 1 d . . .
H114 H 0.5968 0.3562 -0.0282 0.102 Uiso 1 1 calc R . .
C115 C 0.5996(6) 0.2870(5) 0.0250(2) 0.0734(18) Uani 1 1 d . . .
H115 H 0.6628 0.2755 0.0289 0.088 Uiso 1 1 calc R . .
C116 C 0.5402(4) 0.2580(3) 0.05253(15) 0.0473(11) Uani 1 1 d . . .
H116 H 0.5656 0.2289 0.0756 0.057 Uiso 1 1 calc R . .
S1 S 0.41953(10) 0.94843(10) 0.22300(5) 0.0534(3) Uiso 1 1 d . . .
S2 S 0.14823(10) 0.24397(10) 0.26429(5) 0.0551(3) Uiso 1 1 d . . .
S3 S -0.00176(13) 0.13807(12) 0.40449(6) 0.0687(4) Uiso 1 1 d . . .
S4 S 0.15595(14) -0.34186(14) 0.11728(6) 0.0751(4) Uiso 1 1 d . . .
O101 O 0.4945(3) 0.9712(3) 0.25423(15) 0.0694(11) Uiso 1 1 d . . .
O102 O 0.4115(3) 1.0079(3) 0.19014(15) 0.0705(12) Uiso 1 1 d . . .
O103 O 0.3356(4) 0.9279(4) 0.23886(16) 0.0759(13) Uiso 1 1 d . . .
C191 C 0.4519(5) 0.8447(5) 0.2012(2) 0.0696(16) Uiso 1 1 d . . .
F101 F 0.4583(3) 0.7793(3) 0.22853(14) 0.0817(11) Uiso 1 1 d . . .
F102 F 0.4008(7) 0.8146(6) 0.1723(3) 0.072(2) Uiso 0.50 1 d P . .
F112 F 0.3496(7) 0.8123(6) 0.1767(3) 0.081(2) Uiso 0.50 1 d P . .
F103 F 0.5306(4) 0.8527(4) 0.18679(16) 0.0961(14) Uiso 1 1 d . . .
O201 O 0.0774(3) 0.1826(3) 0.24640(14) 0.0637(10) Uiso 1 1 d . . .
O202 O 0.1763(3) 0.3107(3) 0.23714(15) 0.0700(11) Uiso 1 1 d . . .
O203 O 0.2248(4) 0.2041(3) 0.28845(16) 0.0748(12) Uiso 1 1 d . . .
C201 C 0.0923(4) 0.3064(4) 0.3010(2) 0.0605(13) Uiso 1 1 d . . .
F201 F 0.0470(7) 0.2569(6) 0.3232(3) 0.073(2) Uiso 0.50 1 d P . .
F202 F 0.0322(6) 0.3611(6) 0.2800(3) 0.070(2) Uiso 0.50 1 d P . .
F203 F 0.1503(6) 0.3576(6) 0.3252(3) 0.061(2) Uiso 0.50 1 d P . .
F211 F 0.0105(6) 0.3380(6) 0.2884(3) 0.069(2) Uiso 0.50 1 d P . .
F212 F 0.0793(6) 0.2520(6) 0.3331(3) 0.064(2) Uiso 0.50 1 d P . .
F213 F 0.1487(7) 0.3775(7) 0.3153(3) 0.070(3) Uiso 0.50 1 d P . .
O301 O -0.0707(7) 0.2034(7) 0.3957(3) 0.068(2) Uiso 0.50 1 d P . .
O302 O 0.0845(9) 0.1724(9) 0.4249(4) 0.081(3) Uiso 0.50 1 d P . .
O303 O 0.0104(10) 0.0699(10) 0.3721(5) 0.088(4) Uiso 0.50 1 d P . .
O311 O 0.0608(10) 0.2044(10) 0.4262(4) 0.087(4) Uiso 0.50 1 d P . .
O312 O 0.0409(10) 0.0772(9) 0.3821(4) 0.085(4) Uiso 0.50 1 d P . .
O313 O -0.0855(7) 0.1744(7) 0.3834(3) 0.060(2) Uiso 0.50 1 d P . .
C301 C -0.0496(6) 0.0703(6) 0.4435(3) 0.081(2) Uiso 1 1 d . . .
F301 F 0.0143(4) 0.0107(4) 0.45736(17) 0.0968(14) Uiso 1 1 d . . .
F302 F -0.1232(4) 0.0271(4) 0.42816(17) 0.1014(15) Uiso 1 1 d . . .
F303 F -0.0679(4) 0.1225(4) 0.47325(16) 0.0940(14) Uiso 1 1 d . . .
O401 O 0.2042(4) -0.3909(4) 0.1508(2) 0.0954(17) Uiso 1 1 d . . .
O402 O 0.1407(4) -0.2523(4) 0.12813(19) 0.0910(16) Uiso 1 1 d . . .
O403 O 0.0802(4) -0.3899(4) 0.09570(19) 0.0918(16) Uiso 1 1 d . . .
C401 C 0.2384(6) -0.3307(6) 0.0833(3) 0.083(2) Uiso 1 1 d . . .
F401 F 0.3162(3) -0.2877(3) 0.09764(15) 0.0871(12) Uiso 1 1 d . . .
F402 F 0.2070(4) -0.2888(4) 0.04917(18) 0.1034(15) Uiso 1 1 d . . .
F403 F 0.2660(4) -0.4122(4) 0.07017(17) 0.0987(15) Uiso 1 1 d . . .
C501 C -0.1347(6) 0.5556(6) 0.0641(3) 0.085(2) Uiso 1 1 d . . .
Cl1 Cl -0.18128(18) 0.46007(17) 0.03824(8) 0.0968(6) Uiso 1 1 d . . .
Cl2 Cl -0.22617(18) 0.62598(17) 0.07422(8) 0.0967(6) Uiso 1 1 d . . .
O503 O -0.0661(4) 0.4466(4) 0.15605(19) 0.0875(15) Uiso 1 1 d . . .
C503 C -0.0906(6) 0.4286(6) 0.1954(3) 0.086(2) Uiso 1 1 d . . .
O502 O 0.1276(5) -0.5460(4) 0.1752(2) 0.0945(17) Uiso 1 1 d . . .
C502 C 0.1142(7) -0.5586(7) 0.1376(3) 0.097(3) Uiso 1 1 d . . .
O54 O -0.0436(9) 0.4348(8) 0.3881(4) 0.090(3) Uiso 0.50 1 d P . .
O54' O -0.0861(9) 0.3751(9) 0.4144(4) 0.097(4) Uiso 0.50 1 d P . .
O514 O 0.7002(10) 0.6589(10) 0.2627(4) 0.106(4) Uiso 0.50 1 d P . .
C514 C 0.6626(12) 0.6059(12) 0.2274(6) 0.084(4) Uiso 0.50 1 d P . .
O504 O 0.6797(9) 0.5926(9) 0.1879(4) 0.098(4) Uiso 0.50 1 d P . .
C504 C 0.6422(12) 0.6505(12) 0.1650(5) 0.082(4) Uiso 0.50 1 d P . .
O505 O 0.1397(5) 0.3338(5) 0.4880(2) 0.112(2) Uiso 1 1 d . . .
O506 O 0.7917(5) 0.5946(5) 0.3394(2) 0.116(2) Uiso 1 1 d . . .
O507 O 0.1882(5) 0.1852(5) 0.5503(2) 0.111(2) Uiso 1 1 d . . .
O508 O 0.9382(6) 0.3914(6) 0.4857(3) 0.128(3) Uiso 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Pd1 N1 85.82(17) . . ?
C9 Pd1 N9 175.61(17) . . ?
N1 Pd1 N9 92.61(15) . . ?
C9 Pd1 P1 90.26(13) . . ?
N1 Pd1 P1 168.14(12) . . ?
N9 Pd1 P1 92.07(11) . . ?
C40 Pd2 N5 85.61(18) . . ?
C40 Pd2 N3 173.56(19) . . ?
N5 Pd2 N3 92.26(16) . . ?
C40 Pd2 P2 89.76(14) . . ?
N5 Pd2 P2 165.64(11) . . ?
N3 Pd2 P2 93.72(11) . . ?
C67 Pd3 N10 85.64(19) . . ?
C67 Pd3 N7 173.02(17) . . ?
N10 Pd3 N7 91.14(14) . . ?
C67 Pd3 P3 91.37(16) . . ?
N10 Pd3 P3 167.28(11) . . ?
N7 Pd3 P3 93.08(10) . . ?
C96 Pd4 N14 84.76(19) . . ?
C96 Pd4 N12 172.86(19) . . ?
N14 Pd4 N12 93.16(16) . . ?
C96 Pd4 P4 91.58(15) . . ?
N14 Pd4 P4 166.42(12) . . ?
N12 Pd4 P4 91.97(12) . . ?
C24 P1 C18 108.5(2) . . ?
C24 P1 C12 101.0(2) . . ?
C18 P1 C12 103.6(2) . . ?
C24 P1 Pd1 123.63(17) . . ?
C18 P1 Pd1 109.51(15) . . ?
C12 P1 Pd1 108.58(17) . . ?
C53 P2 C41 100.4(2) . . ?
C53 P2 C47 104.9(2) . . ?
C41 P2 C47 109.0(3) . . ?
C53 P2 Pd2 109.60(17) . . ?
C41 P2 Pd2 123.40(18) . . ?
C47 P2 Pd2 107.95(16) . . ?
C70 P3 C76 103.0(3) . . ?
C70 P3 C82 105.6(3) . . ?
C76 P3 C82 103.3(2) . . ?
C70 P3 Pd3 108.52(18) . . ?
C76 P3 Pd3 108.93(16) . . ?
C82 P3 Pd3 125.28(19) . . ?
C111 P4 C105 105.3(3) . . ?
C111 P4 C99 101.3(2) . . ?
C105 P4 C99 104.9(3) . . ?
C111 P4 Pd4 125.62(19) . . ?
C105 P4 Pd4 109.45(19) . . ?
C99 P4 Pd4 108.34(16) . . ?
C1 N1 N2 104.1(3) . . ?
C1 N1 Pd1 138.6(3) . . ?
N2 N1 Pd1 117.2(3) . . ?
C2 N2 N1 108.9(4) . . ?
C2 N2 C3 131.5(4) . . ?
N1 N2 C3 119.6(4) . . ?
C2 N3 C1 104.3(4) . . ?
C2 N3 Pd2 123.5(3) . . ?
C1 N3 Pd2 132.2(3) . . ?
C8 N4 C10 112.0(5) . . ?
C8 N4 C11 114.2(4) . . ?
C10 N4 C11 113.0(5) . . ?
C30 N5 N6 105.3(4) . . ?
C30 N5 Pd2 139.9(3) . . ?
N6 N5 Pd2 114.8(3) . . ?
C31 N6 N5 108.8(4) . . ?
C31 N6 C32 129.0(4) . . ?
N5 N6 C32 122.2(4) . . ?
C31 N7 C30 103.8(3) . . ?
C31 N7 Pd3 124.7(3) . . ?
C30 N7 Pd3 131.3(3) . . ?
C37 N8 C39 115.9(7) . . ?
C37 N8 C38 113.6(6) . . ?
C39 N8 C38 108.4(6) . . ?
C88 N9 C89 104.1(4) . . ?
C88 N9 Pd1 126.9(3) . . ?
C89 N9 Pd1 128.9(3) . . ?
C59 N10 N11 106.4(4) . . ?
C59 N10 Pd3 136.9(3) . . ?
N11 N10 Pd3 116.7(3) . . ?
C60 N11 N10 107.4(4) . . ?
C60 N11 C61 132.9(4) . . ?
N10 N11 C61 119.7(4) . . ?
C60 N12 C59 103.9(4) . . ?
C60 N12 Pd4 124.3(3) . . ?
C59 N12 Pd4 131.6(3) . . ?
C66 N13 C69 116.4(6) . . ?
C66 N13 C68 116.0(6) . . ?
C69 N13 C68 108.3(6) . . ?
C89 N14 N15 105.8(4) . . ?
C89 N14 Pd4 135.9(4) . . ?
N15 N14 Pd4 118.3(3) . . ?
C88 N15 N14 109.1(4) . . ?
C88 N15 C90 130.2(4) . . ?
N14 N15 C90 120.7(4) . . ?
C95 N16 C98 114.2(6) . . ?
C95 N16 C97 112.1(6) . . ?
C98 N16 C97 109.9(6) . . ?
N1 C1 N3 113.2(4) . . ?
N1 C1 H1 123.4 . . ?
N3 C1 H1 123.4 . . ?
N2 C2 N3 109.5(4) . . ?
N2 C2 H2 125.3 . . ?
N3 C2 H2 125.3 . . ?
N2 C3 C4 108.2(4) . . ?
N2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C5 C4 C9 119.3(5) . . ?
C5 C4 C3 121.7(5) . . ?
C9 C4 C3 119.0(4) . . ?
C6 C5 C4 122.1(5) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 N4 119.2(4) . . ?
C7 C8 N4 121.2(5) . . ?
C8 C9 C4 118.9(4) . . ?
C8 C9 Pd1 123.4(3) . . ?
C4 C9 Pd1 117.4(3) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 121.0(5) . . ?
C13 C12 P1 121.0(4) . . ?
C17 C12 P1 118.0(4) . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 119.2(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 C18 C19 118.8(5) . . ?
C23 C18 P1 120.0(4) . . ?
C19 C18 P1 121.0(4) . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 119.9(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.9(6) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 120.7(5) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C29 C24 C25 117.9(5) . . ?
C29 C24 P1 119.6(4) . . ?
C25 C24 P1 122.4(4) . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 121.1(7) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 119.9(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 116.1(6) . . ?
C29 C28 H28 121.9 . . ?
C27 C28 H28 121.9 . . ?
C28 C29 C24 125.1(6) . . ?
C28 C29 H29 117.4 . . ?
C24 C29 H29 117.4 . . ?
N5 C30 N7 111.7(4) . . ?
N5 C30 H30 124.1 . . ?
N7 C30 H30 124.1 . . ?
N7 C31 N6 110.3(4) . . ?
N7 C31 H31 124.8 . . ?
N6 C31 H31 124.8 . . ?
N6 C32 C33 110.5(4) . . ?
N6 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
N6 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C40 119.5(6) . . ?
C34 C33 C32 121.2(6) . . ?
C40 C33 C32 119.0(5) . . ?
C33 C34 C35 120.1(7) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 122.4(7) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
N8 C37 C40 121.4(6) . . ?
N8 C37 C36 124.4(6) . . ?
C40 C37 C36 114.1(7) . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 C37 122.7(5) . . ?
C33 C40 Pd2 117.7(4) . . ?
C37 C40 Pd2 119.5(4) . . ?
C42 C41 C46 120.6(5) . . ?
C42 C41 P2 117.3(4) . . ?
C46 C41 P2 121.6(5) . . ?
C41 C42 C43 118.8(5) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C44 C43 C42 121.7(6) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 119.3(6) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 121.5(6) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C45 117.9(6) . . ?
C41 C46 H46 121.1 . . ?
C45 C46 H46 121.1 . . ?
C48 C47 C52 118.5(6) . . ?
C48 C47 P2 122.3(5) . . ?
C52 C47 P2 119.0(5) . . ?
C47 C48 C49 121.5(6) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 116.9(7) . . ?
C50 C49 H49 121.5 . . ?
C48 C49 H49 121.5 . . ?
C51 C50 C49 122.3(7) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 121.7(7) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C47 119.1(7) . . ?
C51 C52 H52 120.5 . . ?
C47 C52 H52 120.5 . . ?
C58 C53 C54 114.9(6) . . ?
C58 C53 P2 123.2(5) . . ?
C54 C53 P2 121.7(4) . . ?
C55 C54 C53 120.9(5) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C56 C55 C54 122.3(7) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C55 C56 C57 117.7(7) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 H56 121.1 . . ?
C58 C57 C56 118.8(6) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C57 C58 C53 124.4(7) . . ?
C57 C58 H58 117.8 . . ?
C53 C58 H58 117.8 . . ?
N10 C59 N12 111.0(4) . . ?
N10 C59 H59 124.5 . . ?
N12 C59 H59 124.5 . . ?
N11 C60 N12 111.3(4) . . ?
N11 C60 H60 124.4 . . ?
N12 C60 H60 124.4 . . ?
N11 C61 C62 111.6(4) . . ?
N11 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
N11 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C67 C62 C63 122.2(6) . . ?
C67 C62 C61 118.0(4) . . ?
C63 C62 C61 119.4(5) . . ?
C64 C63 C62 117.4(6) . . ?
C64 C63 H63 121.3 . . ?
C62 C63 H63 121.3 . . ?
C65 C64 C63 121.0(5) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 123.0(7) . . ?
C64 C65 H65 118.5 . . ?
C66 C65 H65 118.5 . . ?
N13 C66 C65 124.8(6) . . ?
N13 C66 C67 119.1(4) . . ?
C65 C66 C67 116.0(6) . . ?
C62 C67 C66 119.6(4) . . ?
C62 C67 Pd3 118.8(4) . . ?
C66 C67 Pd3 121.5(4) . . ?
N13 C68 H68A 109.5 . . ?
N13 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N13 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N13 C69 H69A 109.5 . . ?
N13 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N13 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 C70 C71 116.7(6) . . ?
C75 C70 P3 122.1(5) . . ?
C71 C70 P3 121.1(5) . . ?
C70 C71 C72 125.7(8) . . ?
C70 C71 H71 117.1 . . ?
C72 C71 H71 117.1 . . ?
C71 C72 C73 113.4(8) . . ?
C71 C72 H72 123.3 . . ?
C73 C72 H72 123.3 . . ?
C74 C73 C72 122.7(7) . . ?
C74 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
C75 C74 C73 116.7(8) . . ?
C75 C74 H74 121.7 . . ?
C73 C74 H74 121.7 . . ?
C70 C75 C74 124.6(7) . . ?
C70 C75 H75 117.7 . . ?
C74 C75 H75 117.7 . . ?
C81 C76 C77 119.0(5) . . ?
C81 C76 P3 119.7(4) . . ?
C77 C76 P3 121.0(4) . . ?
C78 C77 C76 121.5(5) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C79 C78 C77 119.9(6) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C78 C79 C80 120.5(6) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C79 C80 C81 118.9(6) . . ?
C79 C80 H80 120.6 . . ?
C81 C80 H80 120.6 . . ?
C76 C81 C80 120.2(5) . . ?
C76 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C87 C82 C83 119.7(5) . . ?
C87 C82 P3 123.3(5) . . ?
C83 C82 P3 116.5(5) . . ?
C82 C83 C84 118.9(6) . . ?
C82 C83 H83 120.5 . . ?
C84 C83 H83 120.5 . . ?
C85 C84 C83 119.4(6) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C84 C85 C86 122.1(6) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 H85 118.9 . . ?
C85 C86 C87 118.5(7) . . ?
C85 C86 H86 120.8 . . ?
C87 C86 H86 120.8 . . ?
C82 C87 C86 121.1(7) . . ?
C82 C87 H87 119.4 . . ?
C86 C87 H87 119.4 . . ?
N15 C88 N9 110.0(5) . . ?
N15 C88 H88 125.0 . . ?
N9 C88 H88 125.0 . . ?
N14 C89 N9 111.0(4) . . ?
N14 C89 H89 124.5 . . ?
N9 C89 H89 124.5 . . ?
C91 C90 N15 108.9(4) . . ?
C91 C90 H90A 109.9 . . ?
N15 C90 H90A 109.9 . . ?
C91 C90 H90B 109.9 . . ?
N15 C90 H90B 109.9 . . ?
H90A C90 H90B 108.3 . . ?
C96 C91 C92 120.6(6) . . ?
C96 C91 C90 120.6(5) . . ?
C92 C91 C90 118.8(6) . . ?
C91 C92 C93 118.8(7) . . ?
C91 C92 H92 120.6 . . ?
C93 C92 H92 120.6 . . ?
C94 C93 C92 119.9(6) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C93 C94 C95 120.3(6) . . ?
C93 C94 H94 119.8 . . ?
C95 C94 H94 119.8 . . ?
C96 C95 N16 120.7(6) . . ?
C96 C95 C94 118.1(7) . . ?
N16 C95 C94 121.2(6) . . ?
C91 C96 C95 121.5(5) . . ?
C91 C96 Pd4 118.8(4) . . ?
C95 C96 Pd4 119.7(5) . . ?
N16 C97 H97A 109.5 . . ?
N16 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N16 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N16 C98 H98A 109.5 . . ?
N16 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N16 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C104 C99 C100 119.0(5) . . ?
C104 C99 P4 122.1(4) . . ?
C100 C99 P4 118.9(4) . . ?
C99 C100 C101 119.4(4) . . ?
C99 C100 H100 120.3 . . ?
C101 C100 H100 120.3 . . ?
C102 C101 C100 119.2(5) . . ?
C102 C101 H101 120.4 . . ?
C100 C101 H101 120.4 . . ?
C101 C102 C103 122.2(6) . . ?
C101 C102 H102 118.9 . . ?
C103 C102 H102 118.9 . . ?
C104 C103 C102 118.7(5) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C103 C104 C99 121.2(6) . . ?
C103 C104 H104 119.4 . . ?
C99 C104 H104 119.4 . . ?
C110 C105 C106 119.9(6) . . ?
C110 C105 P4 121.9(5) . . ?
C106 C105 P4 118.1(5) . . ?
C107 C106 C105 120.2(8) . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C108 C107 C106 118.6(8) . . ?
C108 C107 H107 120.7 . . ?
C106 C107 H107 120.7 . . ?
C107 C108 C109 121.4(8) . . ?
C107 C108 H108 119.3 . . ?
C109 C108 H108 119.3 . . ?
C110 C109 C108 118.5(9) . . ?
C110 C109 H109 120.8 . . ?
C108 C109 H109 120.8 . . ?
C109 C110 C105 121.2(7) . . ?
C109 C110 H110 119.4 . . ?
C105 C110 H110 119.4 . . ?
C116 C111 C112 117.9(5) . . ?
C116 C111 P4 120.3(4) . . ?
C112 C111 P4 121.7(5) . . ?
C111 C112 C113 121.1(7) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C114 C113 C112 119.8(7) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C113 C114 C115 120.8(6) . . ?
C113 C114 H114 119.6 . . ?
C115 C114 H114 119.6 . . ?
C116 C115 C114 117.2(7) . . ?
C116 C115 H115 121.4 . . ?
C114 C115 H115 121.4 . . ?
C111 C116 C115 123.2(5) . . ?
C111 C116 H116 118.4 . . ?
C115 C116 H116 118.4 . . ?
O103 S1 O102 115.0(3) . . ?
O103 S1 O101 112.4(3) . . ?
O102 S1 O101 114.2(3) . . ?
O103 S1 C191 104.8(3) . . ?
O102 S1 C191 103.9(3) . . ?
O101 S1 C191 105.1(3) . . ?
O201 S2 O203 115.5(3) . . ?
O201 S2 O202 114.2(3) . . ?
O203 S2 O202 113.6(3) . . ?
O201 S2 C201 104.0(3) . . ?
O203 S2 C201 103.2(3) . . ?
O202 S2 C201 104.5(3) . . ?
O301 S3 O302 114.7(7) . . ?
O312 S3 O311 114.5(9) . . ?
O313 S3 O311 114.5(7) . . ?
O301 S3 O303 117.7(7) . . ?
O302 S3 O303 113.1(8) . . ?
O312 S3 C301 104.4(7) . . ?
O301 S3 C301 102.6(5) . . ?
O302 S3 C301 103.1(6) . . ?
O313 S3 C301 101.4(5) . . ?
O311 S3 C301 106.1(6) . . ?
O303 S3 C301 102.9(6) . . ?
O402 S4 O403 116.8(4) . . ?
O402 S4 O401 112.1(4) . . ?
O403 S4 O401 114.2(4) . . ?
O402 S4 C401 102.9(4) . . ?
O403 S4 C401 105.3(4) . . ?
O401 S4 C401 103.8(4) . . ?
F102 C191 F103 102.4(7) . . ?
F102 C191 F101 105.7(7) . . ?
F103 C191 F101 108.4(6) . . ?
F103 C191 F112 127.9(7) . . ?
F101 C191 F112 97.1(6) . . ?
F102 C191 S1 116.9(7) . . ?
F103 C191 S1 111.6(5) . . ?
F101 C191 S1 111.2(5) . . ?
F112 C191 S1 99.4(5) . . ?
F201 C201 F203 107.5(8) . . ?
F201 C201 F202 108.3(8) . . ?
F203 C201 F202 107.0(7) . . ?
F211 C201 F213 107.4(7) . . ?
F211 C201 F212 106.0(7) . . ?
F213 C201 F212 108.2(7) . . ?
F201 C201 S2 113.5(6) . . ?
F211 C201 S2 116.4(6) . . ?
F203 C201 S2 113.4(6) . . ?
F202 C201 S2 106.8(6) . . ?
F213 C201 S2 109.1(6) . . ?
F212 C201 S2 109.3(5) . . ?
F302 C301 F303 110.4(7) . . ?
F302 C301 F301 108.4(7) . . ?
F303 C301 F301 109.5(7) . . ?
F302 C301 S3 110.4(6) . . ?
F303 C301 S3 109.7(6) . . ?
F301 C301 S3 108.4(6) . . ?
F401 C401 F402 105.7(7) . . ?
F401 C401 F403 104.8(7) . . ?
F402 C401 F403 104.2(7) . . ?
F401 C401 S4 115.3(6) . . ?
F402 C401 S4 113.7(6) . . ?
F403 C401 S4 112.1(6) . . ?
Cl1 C501 Cl2 109.1(5) . . ?
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 C9 1.995(4) . ?
Pd1 N1 2.087(3) . ?
Pd1 N9 2.178(4) . ?
Pd1 P1 2.2678(12) . ?
Pd2 C40 2.019(5) . ?
Pd2 N5 2.101(4) . ?
Pd2 N3 2.155(4) . ?
Pd2 P2 2.2671(13) . ?
Pd3 C67 1.985(4) . ?
Pd3 N10 2.103(4) . ?
Pd3 N7 2.136(3) . ?
Pd3 P3 2.2749(14) . ?
Pd4 C96 2.011(5) . ?
Pd4 N14 2.103(4) . ?
Pd4 N12 2.157(4) . ?
Pd4 P4 2.2836(13) . ?
P1 C24 1.813(5) . ?
P1 C18 1.819(5) . ?
P1 C12 1.851(5) . ?
P2 C53 1.811(6) . ?
P2 C41 1.829(5) . ?
P2 C47 1.831(6) . ?
P3 C70 1.824(6) . ?
P3 C76 1.835(5) . ?
P3 C82 1.842(5) . ?
P4 C111 1.800(5) . ?
P4 C105 1.811(6) . ?
P4 C99 1.824(5) . ?
N1 C1 1.307(6) . ?
N1 N2 1.384(5) . ?
N2 C2 1.333(6) . ?
N2 C3 1.472(6) . ?
N3 C2 1.341(6) . ?
N3 C1 1.363(6) . ?
N4 C8 1.440(7) . ?
N4 C10 1.444(7) . ?
N4 C11 1.458(8) . ?
N5 C30 1.310(5) . ?
N5 N6 1.361(5) . ?
N6 C31 1.331(6) . ?
N6 C32 1.483(6) . ?
N7 C31 1.327(6) . ?
N7 C30 1.384(6) . ?
N8 C37 1.370(9) . ?
N8 C39 1.479(9) . ?
N8 C38 1.505(10) . ?
N9 C88 1.325(6) . ?
N9 C89 1.381(6) . ?
N10 C59 1.316(6) . ?
N10 N11 1.369(5) . ?
N11 C60 1.332(7) . ?
N11 C61 1.447(6) . ?
N12 C60 1.333(7) . ?
N12 C59 1.384(6) . ?
N13 C66 1.410(8) . ?
N13 C69 1.428(8) . ?
N13 C68 1.496(9) . ?
N14 C89 1.305(6) . ?
N14 N15 1.347(6) . ?
N15 C88 1.320(6) . ?
N15 C90 1.488(6) . ?
N16 C95 1.409(9) . ?
N16 C98 1.477(8) . ?
N16 C97 1.487(10) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.530(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.371(7) . ?
C4 C9 1.425(7) . ?
C5 C6 1.370(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.360(8) . ?
C12 C17 1.400(7) . ?
C13 C14 1.393(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.425(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.382(7) . ?
C18 C19 1.404(7) . ?
C19 C20 1.372(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.439(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.304(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.369(7) . ?
C24 C25 1.398(8) . ?
C25 C26 1.385(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.361(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.451(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.348(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.488(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.374(8) . ?
C33 C40 1.388(8) . ?
C34 C35 1.389(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.346(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.451(10) . ?
C36 H36 0.9300 . ?
C37 C40 1.416(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 C42 1.369(8) . ?
C41 C46 1.392(8) . ?
C42 C43 1.412(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.336(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.406(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.378(8) . ?
C47 C52 1.407(8) . ?
C48 C49 1.423(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.369(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.340(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.373(10) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.395(8) . ?
C53 C54 1.399(7) . ?
C54 C55 1.367(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.346(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.411(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.337(11) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.491(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C67 1.398(8) . ?
C62 C63 1.410(7) . ?
C63 C64 1.383(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.365(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.421(8) . ?
C65 H65 0.9300 . ?
C66 C67 1.422(8) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C75 1.352(9) . ?
C70 C71 1.362(9) . ?
C71 C72 1.394(10) . ?
C71 H71 0.9300 . ?
C72 C73 1.437(14) . ?
C72 H72 0.9300 . ?
C73 C74 1.389(13) . ?
C73 H73 0.9300 . ?
C74 C75 1.373(9) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C81 1.378(7) . ?
C76 C77 1.383(7) . ?
C77 C78 1.377(8) . ?
C77 H77 0.9300 . ?
C78 C79 1.358(10) . ?
C78 H78 0.9300 . ?
C79 C80 1.401(9) . ?
C79 H79 0.9300 . ?
C80 C81 1.405(8) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 C87 1.355(8) . ?
C82 C83 1.384(8) . ?
C83 C84 1.416(8) . ?
C83 H83 0.9300 . ?
C84 C85 1.348(11) . ?
C84 H84 0.9300 . ?
C85 C86 1.356(12) . ?
C85 H85 0.9300 . ?
C86 C87 1.400(8) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 C91 1.486(8) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 C96 1.386(9) . ?
C91 C92 1.396(8) . ?
C92 C93 1.424(10) . ?
C92 H92 0.9300 . ?
C93 C94 1.413(12) . ?
C93 H93 0.9300 . ?
C94 C95 1.415(9) . ?
C94 H94 0.9300 . ?
C95 C96 1.402(7) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 C104 1.393(7) . ?
C99 C100 1.414(7) . ?
C100 C101 1.426(8) . ?
C100 H100 0.9300 . ?
C101 C102 1.334(8) . ?
C101 H101 0.9300 . ?
C102 C103 1.424(10) . ?
C102 H102 0.9300 . ?
C103 C104 1.365(9) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 C110 1.379(9) . ?
C105 C106 1.409(10) . ?
C106 C107 1.403(11) . ?
C106 H106 0.9300 . ?
C107 C108 1.378(13) . ?
C107 H107 0.9300 . ?
C108 C109 1.424(12) . ?
C108 H108 0.9300 . ?
C109 C110 1.377(9) . ?
C109 H109 0.9300 . ?
C110 H110 0.9300 . ?
C111 C116 1.385(8) . ?
C111 C112 1.389(7) . ?
C112 C113 1.419(9) . ?
C112 H112 0.9300 . ?
C113 C114 1.362(12) . ?
C113 H113 0.9300 . ?
C114 C115 1.434(10) . ?
C114 H114 0.9300 . ?
C115 C116 1.395(8) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
S1 O103 1.411(5) . ?
S1 O102 1.413(5) . ?
S1 O101 1.442(5) . ?
S1 C191 1.795(8) . ?
S2 O201 1.428(5) . ?
S2 O203 1.437(5) . ?
S2 O202 1.437(5) . ?
S2 C201 1.804(7) . ?
S3 O312 1.370(14) . ?
S3 O301 1.421(11) . ?
S3 O302 1.429(13) . ?
S3 O313 1.448(10) . ?
S3 O311 1.449(14) . ?
S3 O303 1.498(15) . ?
S3 C301 1.843(9) . ?
S4 O402 1.408(6) . ?
S4 O403 1.412(7) . ?
S4 O401 1.458(7) . ?
S4 C401 1.747(9) . ?
C191 F102 1.215(10) . ?
C191 F103 1.293(9) . ?
C191 F101 1.339(8) . ?
C191 F112 1.661(12) . ?
F102 F112 0.775(11) . ?
C201 F201 1.275(11) . ?
C201 F211 1.311(11) . ?
C201 F203 1.315(11) . ?
C201 F202 1.349(11) . ?
C201 F213 1.368(12) . ?
C201 F212 1.377(11) . ?
F201 F212 0.548(11) . ?
F201 F211 1.733(13) . ?
F202 F211 0.561(11) . ?
O301 O313 0.608(12) . ?
O302 O311 0.598(16) . ?
O303 O312 0.527(19) . ?
C301 F302 1.281(10) . ?
C301 F303 1.307(10) . ?
C301 F301 1.345(10) . ?
C401 F401 1.318(10) . ?
C401 F402 1.340(10) . ?
C401 F403 1.369(10) . ?
C501 Cl1 1.734(9) . ?
C501 Cl2 1.770(9) . ?
O503 C503 1.423(11) . ?
O502 C502 1.253(11) . ?
O54 O54' 1.435(17) . ?
O514 C514 1.45(2) . ?
C514 O504 1.38(2) . ?
O504 C504 1.25(2) . ?
