#------------------------------------------------------------------------------
#$Date: 2023-10-11 04:25:37 +0300 (Wed, 11 Oct 2023) $
#$Revision: 286889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247492.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_7247492
loop_
_publ_author_name
'Wang, Miaomiao'
'He, Zhixin'
'Chen, Meng'
'Wang, Yanlan'
_publ_section_title
;
 Aryl sulfonate anion stabilized aromatic triangular cation [Pd3]+:
 syntheses, structures and properties
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              29689
_journal_page_last               29694
_journal_paper_doi               10.1039/D3RA04460B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C86 H62 Cl3 F9 N3 O3 P3 Pd3 S4'
_chemical_formula_weight         2003.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-06-17 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.865(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6261(10)
_cell_length_b                   30.7775(17)
_cell_length_c                   20.8709(14)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.4400
_cell_measurement_theta_min      3.5900
_cell_volume                     8991.1(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32651
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_min         2.637
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         16063
_refine_ls_number_restraints     2892
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1007P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.2062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8509
_reflns_number_total             16063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra04460b2.cif
_cod_data_source_block           exp_13162_sq_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247492
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.584
_shelx_estimated_absorpt_t_max   0.620
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.39872(4) 0.20039(2) 0.64428(3) 0.05030(19) Uani 1 1 d . U . . .
Pd2 Pd 0.57722(5) 0.17432(2) 0.73479(3) 0.05167(19) Uani 1 1 d . U . . .
Pd3 Pd 0.53192(5) 0.26552(2) 0.70859(3) 0.05237(19) Uani 1 1 d . U . . .
S1 S 0.38108(17) 0.27412(8) 0.64003(12) 0.0555(6) Uani 1 1 d . U . . .
S2 S 0.66825(17) 0.23398(8) 0.77198(12) 0.0581(6) Uani 1 1 d . U . . .
S3 S 0.45582(16) 0.13178(8) 0.67143(12) 0.0558(6) Uani 1 1 d . U . . .
S4 S 0.52035(19) 0.25511(9) 0.47075(13) 0.0682(7) Uani 1 1 d . U . . .
Cl1 Cl 0.6168(3) 0.05740(13) 0.44664(18) 0.1227(14) Uani 1 1 d . U . . .
Cl2 Cl 0.0986(3) 0.32135(16) 0.8053(2) 0.1322(15) Uani 1 1 d . U . . .
Cl3 Cl 0.9630(2) 0.23813(14) 0.60697(19) 0.1102(12) Uani 1 1 d . U . . .
P1 P 0.25421(16) 0.17903(8) 0.57650(12) 0.0545(6) Uani 1 1 d . U . . .
P2 P 0.68044(18) 0.12173(8) 0.79056(12) 0.0575(6) Uani 1 1 d . U . . .
P3 P 0.57925(19) 0.33600(8) 0.73029(13) 0.0599(6) Uani 1 1 d . U . . .
F1 F 0.0528(6) 0.3004(3) 0.3638(4) 0.127(3) Uani 1 1 d . U . . .
F2 F 0.0149(5) 0.1222(3) 0.7452(4) 0.128(3) Uani 1 1 d . U . . .
F3 F 0.2986(6) 0.0318(3) 0.4064(4) 0.134(3) Uani 1 1 d . U . . .
F4 F 0.4948(11) -0.0148(4) 0.9092(6) 0.229(5) Uani 1 1 d . U . . .
F5 F 0.8618(5) 0.0411(2) 0.6015(4) 0.112(2) Uani 1 1 d . U . . .
F6 F 0.9937(6) 0.1683(3) 1.0315(4) 0.151(4) Uani 1 1 d . U . . .
F7 F 0.8792(7) 0.3373(4) 0.9896(5) 0.168(4) Uani 1 1 d . U . . .
F8 F 0.7605(7) 0.4171(3) 0.5420(4) 0.155(3) Uani 1 1 d . U . . .
F9 F 0.2604(7) 0.4532(3) 0.7325(6) 0.185(4) Uani 1 1 d . U . . .
N1 N 0.0677(12) 0.5456(5) 0.1237(8) 0.149(4) Uani 1 1 d . U . . .
N2 N 0.2970(8) 0.4124(4) 0.3455(6) 0.101(3) Uani 1 1 d . U . . .
N3 N 0.3124(9) 0.4226(4) 0.2911(7) 0.117(3) Uani 1 1 d . U . . .
O1 O 0.6203(5) 0.2637(3) 0.4776(4) 0.091(2) Uani 1 1 d . U . . .
O2 O 0.5019(5) 0.2503(2) 0.5346(3) 0.079(2) Uani 1 1 d . U . . .
O3 O 0.4798(6) 0.2210(2) 0.4246(4) 0.088(2) Uani 1 1 d . U . . .
C1 C 0.3045(6) 0.2878(3) 0.6891(5) 0.058(2) Uani 1 1 d . U . . .
C2 C 0.2129(7) 0.3011(4) 0.6571(5) 0.073(3) Uani 1 1 d . U . . .
H2 H 0.1930 0.3027 0.6106 0.088 Uiso 1 1 calc R U . . .
C3 C 0.1498(8) 0.3121(4) 0.6923(6) 0.078(3) Uani 1 1 d . U . . .
H3 H 0.0888 0.3220 0.6702 0.094 Uiso 1 1 calc R U . . .
C4 C 0.1787(8) 0.3081(4) 0.7598(6) 0.077(3) Uani 1 1 d . U . . .
C5 C 0.2688(8) 0.2947(4) 0.7946(6) 0.077(3) Uani 1 1 d . U . . .
H5 H 0.2881 0.2927 0.8410 0.093 Uiso 1 1 calc R U . . .
C6 C 0.3299(7) 0.2842(3) 0.7564(5) 0.063(2) Uani 1 1 d . U . . .
H6 H 0.3910 0.2743 0.7784 0.076 Uiso 1 1 calc R U . . .
C7 C 0.5000(7) 0.1129(3) 0.6054(5) 0.057(2) Uani 1 1 d . U . . .
C8 C 0.5180(7) 0.1391(3) 0.5579(5) 0.065(2) Uani 1 1 d . U . . .
H8 H 0.5063 0.1687 0.5592 0.078 Uiso 1 1 calc R U . . .
C9 C 0.5526(8) 0.1234(4) 0.5088(5) 0.075(3) Uani 1 1 d . U . . .
H9 H 0.5636 0.1416 0.4762 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5711(8) 0.0787(4) 0.5091(5) 0.071(2) Uani 1 1 d . U . . .
C11 C 0.5518(7) 0.0512(4) 0.5545(5) 0.073(3) Uani 1 1 d . U . . .
H11 H 0.5631 0.0215 0.5532 0.087 Uiso 1 1 calc R U . . .
C12 C 0.5155(7) 0.0685(3) 0.6018(5) 0.066(2) Uani 1 1 d . U . . .
H12 H 0.5006 0.0502 0.6328 0.080 Uiso 1 1 calc R U . . .
C13 C 0.7492(6) 0.2346(3) 0.7232(5) 0.060(2) Uani 1 1 d . U . . .
C14 C 0.7204(7) 0.2339(3) 0.6544(5) 0.064(2) Uani 1 1 d . U . . .
H14 H 0.6555 0.2325 0.6318 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7849(7) 0.2351(3) 0.6187(6) 0.069(2) Uani 1 1 d . U . . .
H15 H 0.7638 0.2357 0.5722 0.083 Uiso 1 1 calc R U . . .
C16 C 0.8794(7) 0.2356(4) 0.6508(6) 0.070(2) Uani 1 1 d . U . . .
C17 C 0.9116(7) 0.2346(4) 0.7194(6) 0.080(3) Uani 1 1 d . U . . .
H17 H 0.9768 0.2347 0.7410 0.097 Uiso 1 1 calc R U . . .
C18 C 0.8470(7) 0.2336(4) 0.7563(6) 0.075(3) Uani 1 1 d . U . . .
H18 H 0.8685 0.2322 0.8028 0.090 Uiso 1 1 calc R U . . .
C19 C 0.1897(7) 0.2187(3) 0.5154(5) 0.063(2) Uani 1 1 d . U . . .
C20 C 0.2415(8) 0.2464(4) 0.4858(5) 0.069(2) Uani 1 1 d . U . . .
H20 H 0.3079 0.2460 0.5009 0.083 Uiso 1 1 calc R U . . .
C21 C 0.1963(8) 0.2740(4) 0.4350(5) 0.080(3) Uani 1 1 d . U . . .
H21 H 0.2308 0.2923 0.4151 0.097 Uiso 1 1 calc R U . . .
C22 C 0.0994(9) 0.2737(4) 0.4148(6) 0.085(3) Uani 1 1 d . U . . .
C23 C 0.0457(8) 0.2488(4) 0.4423(5) 0.083(3) Uani 1 1 d . U . . .
H23 H -0.0206 0.2508 0.4280 0.099 Uiso 1 1 calc R U . . .
C24 C 0.0916(7) 0.2197(4) 0.4931(5) 0.071(2) Uani 1 1 d . U . . .
H24 H 0.0559 0.2011 0.5116 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1783(7) 0.1618(3) 0.6258(5) 0.061(2) Uani 1 1 d . U . . .
C26 C 0.1960(7) 0.1765(4) 0.6907(5) 0.069(2) Uani 1 1 d . U . . .
H26 H 0.2463 0.1957 0.7076 0.082 Uiso 1 1 calc R U . . .
C27 C 0.1409(8) 0.1634(4) 0.7317(6) 0.084(3) Uani 1 1 d . U . . .
H27 H 0.1533 0.1736 0.7753 0.101 Uiso 1 1 calc R U . . .
C28 C 0.0674(8) 0.1349(4) 0.7049(6) 0.085(3) Uani 1 1 d . U . . .
C29 C 0.0452(8) 0.1209(4) 0.6419(6) 0.091(3) Uani 1 1 d . U . . .
H29 H -0.0064 0.1023 0.6250 0.110 Uiso 1 1 calc R U . . .
C30 C 0.0997(7) 0.1342(4) 0.6025(6) 0.077(2) Uani 1 1 d . U . . .
H30 H 0.0838 0.1247 0.5584 0.092 Uiso 1 1 calc R U . . .
C31 C 0.2599(7) 0.1326(3) 0.5231(5) 0.064(2) Uani 1 1 d . U . . .
C32 C 0.2743(8) 0.1392(4) 0.4621(6) 0.085(3) Uani 1 1 d . U . . .
H32 H 0.2759 0.1675 0.4469 0.102 Uiso 1 1 calc R U . . .
C33 C 0.2865(10) 0.1053(4) 0.4226(6) 0.097(3) Uani 1 1 d . U . . .
H33 H 0.2963 0.1104 0.3811 0.116 Uiso 1 1 calc R U . . .
C34 C 0.2840(9) 0.0656(4) 0.4447(7) 0.090(3) Uani 1 1 d . U . . .
C35 C 0.2720(8) 0.0561(4) 0.5032(7) 0.086(3) Uani 1 1 d . U . . .
H35 H 0.2713 0.0274 0.5169 0.103 Uiso 1 1 calc R U . . .
C36 C 0.2603(8) 0.0906(4) 0.5447(6) 0.078(2) Uani 1 1 d . U . . .
H36 H 0.2529 0.0849 0.5866 0.094 Uiso 1 1 calc R U . . .
C37 C 0.6270(9) 0.0784(4) 0.8264(6) 0.086(3) Uani 1 1 d . U . . .
C38 C 0.5692(10) 0.0487(5) 0.7931(7) 0.117(3) Uani 1 1 d . U . . .
H38 H 0.5579 0.0490 0.7469 0.140 Uiso 1 1 calc R U . . .
C39 C 0.5226(12) 0.0167(6) 0.8179(9) 0.136(4) Uani 1 1 d . U . . .
H39 H 0.4853 -0.0043 0.7902 0.163 Uiso 1 1 calc R U . . .
C40 C 0.5326(13) 0.0173(6) 0.8769(9) 0.133(4) Uani 1 1 d . U . . .
C41 C 0.5724(13) 0.0504(6) 0.9170(9) 0.155(4) Uani 1 1 d . U . . .
H41 H 0.5666 0.0533 0.9600 0.187 Uiso 1 1 calc R U . . .
C42 C 0.6255(12) 0.0817(5) 0.8888(8) 0.133(4) Uani 1 1 d . U . . .
H42 H 0.6587 0.1041 0.9154 0.160 Uiso 1 1 calc R U . . .
C43 C 0.7358(7) 0.0951(3) 0.7336(5) 0.064(2) Uani 1 1 d . U . . .
C44 C 0.7446(7) 0.1181(3) 0.6792(5) 0.065(2) Uani 1 1 d . U . . .
H44 H 0.7215 0.1464 0.6727 0.079 Uiso 1 1 calc R U . . .
C45 C 0.7865(7) 0.1003(4) 0.6338(6) 0.074(2) Uani 1 1 d . U . . .
H45 H 0.7908 0.1157 0.5964 0.089 Uiso 1 1 calc R U . . .
C46 C 0.8213(8) 0.0593(4) 0.6468(6) 0.077(3) Uani 1 1 d . U . . .
C47 C 0.8140(8) 0.0340(4) 0.6986(6) 0.085(3) Uani 1 1 d . U . . .
H47 H 0.8369 0.0057 0.7043 0.103 Uiso 1 1 calc R U . . .
C48 C 0.7701(8) 0.0532(4) 0.7423(6) 0.077(2) Uani 1 1 d . U . . .
H48 H 0.7637 0.0372 0.7785 0.093 Uiso 1 1 calc R U . . .
C49 C 0.7784(8) 0.1392(3) 0.8604(5) 0.071(2) Uani 1 1 d . U . . .
C50 C 0.7634(9) 0.1686(4) 0.9072(5) 0.078(3) Uani 1 1 d . U . . .
H50 H 0.7039 0.1816 0.8996 0.094 Uiso 1 1 calc R U . . .
C51 C 0.8350(10) 0.1786(4) 0.9645(6) 0.094(3) Uani 1 1 d . U . . .
H51 H 0.8244 0.1983 0.9954 0.113 Uiso 1 1 calc R U . . .
C52 C 0.9207(10) 0.1594(5) 0.9749(7) 0.101(4) Uani 1 1 d . U . . .
C53 C 0.9415(9) 0.1314(4) 0.9303(7) 0.105(4) Uani 1 1 d . U . . .
H53 H 1.0018 0.1190 0.9386 0.127 Uiso 1 1 calc R U . . .
C54 C 0.8700(9) 0.1220(4) 0.8724(6) 0.094(3) Uani 1 1 d . U . . .
H54 H 0.8831 0.1038 0.8407 0.113 Uiso 1 1 calc R U . . .
C55 C 0.6705(8) 0.3401(4) 0.8097(5) 0.070(2) Uani 1 1 d . U . . .
C56 C 0.7625(9) 0.3521(4) 0.8135(6) 0.095(3) Uani 1 1 d . U . . .
H56 H 0.7772 0.3610 0.7751 0.114 Uiso 1 1 calc R U . . .
C57 C 0.8344(10) 0.3508(5) 0.8749(7) 0.113(4) Uani 1 1 d . U . . .
H57 H 0.8966 0.3594 0.8784 0.136 Uiso 1 1 calc R U . . .
C58 C 0.8090(11) 0.3363(5) 0.9299(7) 0.104(4) Uani 1 1 d . U . . .
C59 C 0.7229(9) 0.3220(4) 0.9275(6) 0.089(3) Uani 1 1 d . U . . .
H59 H 0.7092 0.3117 0.9656 0.106 Uiso 1 1 calc R U . . .
C60 C 0.6534(8) 0.3230(4) 0.8657(5) 0.077(2) Uani 1 1 d . U . . .
H60 H 0.5933 0.3116 0.8623 0.092 Uiso 1 1 calc R U . . .
C61 C 0.6293(8) 0.3614(4) 0.6705(6) 0.075(2) Uani 1 1 d . U . . .
C62 C 0.6385(9) 0.3390(4) 0.6156(6) 0.087(3) Uani 1 1 d . U . . .
H62 H 0.6143 0.3110 0.6079 0.104 Uiso 1 1 calc R U . . .
C63 C 0.6806(10) 0.3562(5) 0.5734(7) 0.105(3) Uani 1 1 d . U . . .
H63 H 0.6870 0.3403 0.5370 0.127 Uiso 1 1 calc R U . . .
C64 C 0.7156(11) 0.3989(5) 0.5848(7) 0.106(3) Uani 1 1 d . U . . .
C65 C 0.7001(10) 0.4240(5) 0.6335(7) 0.106(3) Uani 1 1 d . U . . .
H65 H 0.7168 0.4533 0.6373 0.127 Uiso 1 1 calc R U . . .
C66 C 0.6578(9) 0.4043(4) 0.6779(6) 0.091(3) Uani 1 1 d . U . . .
H66 H 0.6487 0.4204 0.7133 0.109 Uiso 1 1 calc R U . . .
C67 C 0.4844(8) 0.3738(4) 0.7343(6) 0.075(2) Uani 1 1 d . U . . .
C68 C 0.4787(9) 0.3939(4) 0.7903(7) 0.095(3) Uani 1 1 d . U . . .
H68 H 0.5256 0.3891 0.8306 0.115 Uiso 1 1 calc R U . . .
C69 C 0.4034(11) 0.4215(5) 0.7883(8) 0.109(3) Uani 1 1 d . U . . .
H69 H 0.4007 0.4367 0.8262 0.130 Uiso 1 1 calc R U . . .
C70 C 0.3361(10) 0.4257(5) 0.7316(9) 0.108(4) Uani 1 1 d . U . . .
C71 C 0.3389(10) 0.4082(4) 0.6750(8) 0.109(3) Uani 1 1 d . U . . .
H71 H 0.2908 0.4133 0.6354 0.131 Uiso 1 1 calc R U . . .
C72 C 0.4166(9) 0.3814(4) 0.6760(7) 0.094(3) Uani 1 1 d . U . . .
H72 H 0.4215 0.3689 0.6366 0.113 Uiso 1 1 calc R U . . .
C73 C 0.4584(7) 0.3029(3) 0.4351(5) 0.066(2) Uani 1 1 d . U . . .
C74 C 0.4170(8) 0.3291(4) 0.4703(6) 0.079(2) Uani 1 1 d . U . . .
H74 H 0.4230 0.3233 0.5151 0.095 Uiso 1 1 calc R U . . .
C75 C 0.3639(8) 0.3660(4) 0.4381(6) 0.087(3) Uani 1 1 d . U . . .
H75 H 0.3331 0.3839 0.4612 0.105 Uiso 1 1 calc R U . . .
C76 C 0.3587(9) 0.3747(4) 0.3727(7) 0.088(3) Uani 1 1 d . U . . .
C77 C 0.4034(9) 0.3488(4) 0.3391(6) 0.087(3) Uani 1 1 d . U . . .
H77 H 0.4018 0.3557 0.2954 0.105 Uiso 1 1 calc R U . . .
C78 C 0.4505(8) 0.3131(4) 0.3685(6) 0.080(3) Uani 1 1 d . U . . .
H78 H 0.4783 0.2949 0.3439 0.096 Uiso 1 1 calc R U . . .
C79 C 0.2449(12) 0.4575(5) 0.2521(9) 0.119(4) Uani 1 1 d . U . . .
C80 C 0.2690(12) 0.4738(5) 0.1961(9) 0.130(4) Uani 1 1 d . U . . .
H80 H 0.3251 0.4647 0.1876 0.156 Uiso 1 1 calc R U . . .
C81 C 0.2105(13) 0.5029(5) 0.1542(9) 0.138(4) Uani 1 1 d . U . . .
H81 H 0.2258 0.5135 0.1168 0.166 Uiso 1 1 calc R U . . .
C82 C 0.1282(13) 0.5162(6) 0.1683(10) 0.136(4) Uani 1 1 d . U . . .
C83 C 0.1114(12) 0.5022(5) 0.2274(9) 0.133(4) Uani 1 1 d . U . . .
H83 H 0.0595 0.5137 0.2390 0.160 Uiso 1 1 calc R U . . .
C84 C 0.1689(11) 0.4719(5) 0.2697(9) 0.126(4) Uani 1 1 d . U . . .
H84 H 0.1555 0.4621 0.3081 0.151 Uiso 1 1 calc R U . . .
C85 C 0.0743(15) 0.5492(7) 0.0542(11) 0.199(8) Uani 1 1 d . U . . .
H85A H 0.1332 0.5631 0.0548 0.299 Uiso 1 1 calc R U . . .
H85B H 0.0216 0.5661 0.0278 0.299 Uiso 1 1 calc R U . . .
H85C H 0.0722 0.5207 0.0351 0.299 Uiso 1 1 calc R U . . .
C86 C -0.0146(11) 0.5623(6) 0.1403(10) 0.164(6) Uani 1 1 d . U . . .
H86A H 0.0019 0.5681 0.1874 0.246 Uiso 1 1 calc R U . . .
H86B H -0.0652 0.5412 0.1285 0.246 Uiso 1 1 calc R U . . .
H86C H -0.0354 0.5887 0.1159 0.246 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
P1 Pd1 S3 95.41(9) . . ?
P1 Pd1 S1 100.90(9) . . ?
S3 Pd1 S1 163.55(9) . . ?
P1 Pd1 Pd3 152.01(7) . . ?
S3 Pd1 Pd3 112.57(6) . . ?
S1 Pd1 Pd3 51.11(6) . . ?
P1 Pd1 Pd2 146.77(7) . . ?
S3 Pd1 Pd2 51.49(6) . . ?
S1 Pd1 Pd2 112.09(6) . . ?
Pd3 Pd1 Pd2 61.11(2) . . ?
S2 Pd2 P2 99.40(9) . . ?
S2 Pd2 S3 159.92(9) . . ?
P2 Pd2 S3 100.13(9) . . ?
S2 Pd2 Pd1 109.38(7) . . ?
P2 Pd2 Pd1 151.21(7) . . ?
S3 Pd2 Pd1 51.15(6) . . ?
S2 Pd2 Pd3 50.23(6) . . ?
P2 Pd2 Pd3 149.52(7) . . ?
S3 Pd2 Pd3 110.35(7) . . ?
Pd1 Pd2 Pd3 59.24(2) . . ?
S2 Pd3 S1 161.32(9) . . ?
S2 Pd3 P3 97.26(10) . . ?
S1 Pd3 P3 101.40(9) . . ?
S2 Pd3 Pd1 109.85(7) . . ?
S1 Pd3 Pd1 51.52(6) . . ?
P3 Pd3 Pd1 152.87(7) . . ?
S2 Pd3 Pd2 50.29(6) . . ?
S1 Pd3 Pd2 111.03(7) . . ?
P3 Pd3 Pd2 147.48(7) . . ?
Pd1 Pd3 Pd2 59.65(2) . . ?
C1 S1 Pd3 109.0(3) . . ?
C1 S1 Pd1 107.3(3) . . ?
Pd3 S1 Pd1 77.37(8) . . ?
C13 S2 Pd3 106.3(3) . . ?
C13 S2 Pd2 103.7(3) . . ?
Pd3 S2 Pd2 79.48(8) . . ?
C7 S3 Pd1 107.4(3) . . ?
C7 S3 Pd2 103.8(3) . . ?
Pd1 S3 Pd2 77.36(8) . . ?
O3 S4 O2 113.2(5) . . ?
O3 S4 O1 114.1(5) . . ?
O2 S4 O1 112.4(5) . . ?
O3 S4 C73 105.4(5) . . ?
O2 S4 C73 105.2(5) . . ?
O1 S4 C73 105.5(5) . . ?
C25 P1 C19 108.6(5) . . ?
C25 P1 C31 105.2(5) . . ?
C19 P1 C31 101.7(5) . . ?
C25 P1 Pd1 110.2(3) . . ?
C19 P1 Pd1 116.2(3) . . ?
C31 P1 Pd1 114.0(3) . . ?
C49 P2 C37 102.9(5) . . ?
C49 P2 C43 105.2(5) . . ?
C37 P2 C43 105.4(5) . . ?
C49 P2 Pd2 116.9(4) . . ?
C37 P2 Pd2 115.5(4) . . ?
C43 P2 Pd2 109.9(3) . . ?
C61 P3 C55 105.4(5) . . ?
C61 P3 C67 102.8(5) . . ?
C55 P3 C67 106.3(5) . . ?
C61 P3 Pd3 115.9(4) . . ?
C55 P3 Pd3 110.4(4) . . ?
C67 P3 Pd3 115.0(4) . . ?
C82 N1 C86 118.6(18) . . ?
C82 N1 C85 119.1(19) . . ?
C86 N1 C85 120.2(16) . . ?
N3 N2 C76 106.9(12) . . ?
N2 N3 C79 113.5(14) . . ?
C6 C1 C2 117.7(9) . . ?
C6 C1 S1 123.5(7) . . ?
C2 C1 S1 118.7(8) . . ?
C1 C2 C3 121.5(10) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 118.6(10) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 122.7(10) . . ?
C3 C4 Cl2 119.1(9) . . ?
C5 C4 Cl2 118.2(9) . . ?
C4 C5 C6 116.4(10) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C1 C6 C5 123.1(10) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C8 C7 C12 118.3(9) . . ?
C8 C7 S3 124.1(8) . . ?
C12 C7 S3 117.6(8) . . ?
C9 C8 C7 122.2(10) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 117.4(11) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
C11 C10 C9 122.4(10) . . ?
C11 C10 Cl1 119.0(9) . . ?
C9 C10 Cl1 118.5(9) . . ?
C12 C11 C10 117.7(10) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C7 122.0(10) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C14 C13 C18 118.4(10) . . ?
C14 C13 S2 123.1(7) . . ?
C18 C13 S2 118.3(8) . . ?
C15 C14 C13 121.3(9) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.1(10) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.6(10) . . ?
C15 C16 Cl3 121.1(9) . . ?
C17 C16 Cl3 118.2(8) . . ?
C16 C17 C18 120.0(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 119.4(10) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C24 C19 C20 119.0(10) . . ?
C24 C19 P1 122.0(8) . . ?
C20 C19 P1 118.7(8) . . ?
C21 C20 C19 121.2(10) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 117.5(12) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
C23 C22 C21 124.1(12) . . ?
C23 C22 F1 117.2(11) . . ?
C21 C22 F1 118.6(12) . . ?
C22 C23 C24 118.6(11) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C19 C24 C23 119.5(11) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C30 116.2(9) . . ?
C26 C25 P1 119.5(8) . . ?
C30 C25 P1 124.2(8) . . ?
C25 C26 C27 122.0(10) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 117.2(11) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C29 C28 F2 120.1(12) . . ?
C29 C28 C27 123.1(11) . . ?
F2 C28 C27 116.8(12) . . ?
C28 C29 C30 118.6(12) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C25 122.7(11) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
C32 C31 C36 117.4(11) . . ?
C32 C31 P1 120.0(9) . . ?
C36 C31 P1 122.3(9) . . ?
C31 C32 C33 122.0(12) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 118.3(13) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 123.9(13) . . ?
C33 C34 F3 118.6(13) . . ?
C35 C34 F3 117.4(13) . . ?
C34 C35 C36 118.3(12) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C31 C36 C35 119.9(12) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C42 112.8(14) . . ?
C38 C37 P2 126.0(11) . . ?
C42 C37 P2 119.1(11) . . ?
C37 C38 C39 128.1(15) . . ?
C37 C38 H38 116.0 . . ?
C39 C38 H38 116.0 . . ?
C40 C39 C38 116.5(17) . . ?
C40 C39 H39 121.8 . . ?
C38 C39 H39 121.8 . . ?
C39 C40 C41 123.9(18) . . ?
C39 C40 F4 122.4(17) . . ?
C41 C40 F4 113.4(16) . . ?
C40 C41 C42 115.6(17) . . ?
C40 C41 H41 122.2 . . ?
C42 C41 H41 122.2 . . ?
C37 C42 C41 120.9(15) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C48 118.2(10) . . ?
C44 C43 P2 118.3(8) . . ?
C48 C43 P2 123.5(9) . . ?
C43 C44 C45 122.0(10) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C46 C45 C44 116.4(11) . . ?
C46 C45 H45 121.8 . . ?
C44 C45 H45 121.8 . . ?
C47 C46 C45 125.3(11) . . ?
C47 C46 F5 117.6(11) . . ?
C45 C46 F5 116.9(12) . . ?
C46 C47 C48 115.9(11) . . ?
C46 C47 H47 122.0 . . ?
C48 C47 H47 122.0 . . ?
C43 C48 C47 122.1(12) . . ?
C43 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C50 C49 C54 117.3(10) . . ?
C50 C49 P2 120.7(9) . . ?
C54 C49 P2 121.9(9) . . ?
C51 C50 C49 121.3(12) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C52 C51 C50 118.7(13) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C51 C52 C53 123.2(12) . . ?
C51 C52 F6 120.5(14) . . ?
C53 C52 F6 116.3(14) . . ?
C52 C53 C54 117.8(13) . . ?
C52 C53 H53 121.1 . . ?
C54 C53 H53 121.1 . . ?
C53 C54 C49 121.5(12) . . ?
C53 C54 H54 119.2 . . ?
C49 C54 H54 119.2 . . ?
C60 C55 C56 118.2(11) . . ?
C60 C55 P3 119.2(8) . . ?
C56 C55 P3 121.4(9) . . ?
C55 C56 C57 120.4(12) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 117.2(13) . . ?
C58 C57 H57 121.4 . . ?
C56 C57 H57 121.4 . . ?
C59 C58 F7 119.9(14) . . ?
C59 C58 C57 124.1(13) . . ?
F7 C58 C57 116.0(14) . . ?
C58 C59 C60 117.4(12) . . ?
C58 C59 H59 121.3 . . ?
C60 C59 H59 121.3 . . ?
C55 C60 C59 122.3(11) . . ?
C55 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C62 C61 C66 118.2(11) . . ?
C62 C61 P3 121.1(9) . . ?
C66 C61 P3 120.6(9) . . ?
C63 C62 C61 122.1(13) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C62 C63 C64 118.6(14) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C65 C64 F8 118.2(14) . . ?
C65 C64 C63 122.1(13) . . ?
F8 C64 C63 119.5(13) . . ?
C64 C65 C66 117.1(13) . . ?
C64 C65 H65 121.5 . . ?
C66 C65 H65 121.5 . . ?
C61 C66 C65 121.4(13) . . ?
C61 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C68 C67 C72 119.2(12) . . ?
C68 C67 P3 124.8(10) . . ?
C72 C67 P3 116.0(9) . . ?
C67 C68 C69 120.5(14) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 118.1(15) . . ?
C70 C69 H69 120.9 . . ?
C68 C69 H69 120.9 . . ?
C69 C70 C71 124.2(15) . . ?
C69 C70 F9 116.0(15) . . ?
C71 C70 F9 119.6(16) . . ?
C70 C71 C72 117.8(15) . . ?
C70 C71 H71 121.1 . . ?
C72 C71 H71 121.1 . . ?
C67 C72 C71 119.8(13) . . ?
C67 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C78 119.2(11) . . ?
C74 C73 S4 121.6(9) . . ?
C78 C73 S4 119.2(8) . . ?
C73 C74 C75 119.2(11) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C76 C75 C74 119.4(12) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C77 C76 C75 120.4(12) . . ?
C77 C76 N2 126.8(12) . . ?
C75 C76 N2 112.8(12) . . ?
C78 C77 C76 120.5(13) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C77 C78 C73 121.3(12) . . ?
C77 C78 H78 119.3 . . ?
C73 C78 H78 119.3 . . ?
C84 C79 C80 122.4(17) . . ?
C84 C79 N3 123.1(17) . . ?
C80 C79 N3 114.5(16) . . ?
C81 C80 C79 120.3(18) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C80 C81 C82 118.7(19) . . ?
C80 C81 H81 120.6 . . ?
C82 C81 H81 120.6 . . ?
C81 C82 C83 119.0(18) . . ?
C81 C82 N1 118(2) . . ?
C83 C82 N1 122.9(19) . . ?
C84 C83 C82 122.7(19) . . ?
C84 C83 H83 118.6 . . ?
C82 C83 H83 118.6 . . ?
C79 C84 C83 116.4(18) . . ?
C79 C84 H84 121.8 . . ?
C83 C84 H84 121.8 . . ?
N1 C85 H85A 109.5 . . ?
N1 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N1 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N1 C86 H86A 109.5 . . ?
N1 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N1 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
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 P1 2.273(2) . ?
Pd1 S3 2.281(3) . ?
Pd1 S1 2.283(2) . ?
Pd1 Pd3 2.8458(10) . ?
Pd1 Pd2 2.8577(9) . ?
Pd2 S2 2.269(2) . ?
Pd2 P2 2.288(3) . ?
Pd2 S3 2.292(2) . ?
Pd2 Pd3 2.8996(10) . ?
Pd3 S2 2.267(2) . ?
Pd3 S1 2.270(2) . ?
Pd3 P3 2.282(3) . ?
S1 C1 1.774(9) . ?
S2 C13 1.771(10) . ?
S3 C7 1.781(10) . ?
S4 O3 1.432(8) . ?
S4 O2 1.443(7) . ?
S4 O1 1.451(8) . ?
S4 C73 1.774(10) . ?
Cl1 C10 1.755(10) . ?
Cl2 C4 1.757(11) . ?
Cl3 C16 1.728(11) . ?
P1 C25 1.799(9) . ?
P1 C19 1.821(10) . ?
P1 C31 1.829(10) . ?
P2 C49 1.804(10) . ?
P2 C37 1.813(12) . ?
P2 C43 1.816(10) . ?
P3 C61 1.799(11) . ?
P3 C55 1.806(11) . ?
P3 C67 1.830(11) . ?
F1 C22 1.361(13) . ?
F2 C28 1.349(12) . ?
F3 C34 1.365(13) . ?
F4 C40 1.399(17) . ?
F5 C46 1.373(12) . ?
F6 C52 1.370(13) . ?
F7 C58 1.366(14) . ?
F8 C64 1.373(14) . ?
F9 C70 1.399(15) . ?
N1 C82 1.410(19) . ?
N1 C86 1.44(2) . ?
N1 C85 1.49(2) . ?
N2 N3 1.260(15) . ?
N2 C76 1.479(15) . ?
N3 C79 1.525(18) . ?
C1 C6 1.350(13) . ?
C1 C2 1.374(13) . ?
C2 C3 1.378(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(14) . ?
C5 C6 1.397(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.363(13) . ?
C7 C12 1.390(13) . ?
C8 C9 1.356(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(15) . ?
C11 C12 1.360(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.374(13) . ?
C13 C18 1.398(13) . ?
C14 C15 1.362(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.351(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(14) . ?
C17 C18 1.382(15) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.374(13) . ?
C19 C20 1.396(14) . ?
C20 C21 1.371(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.357(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.339(16) . ?
C23 C24 1.402(14) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.379(13) . ?
C25 C30 1.397(14) . ?
C26 C27 1.395(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.333(16) . ?
C29 C30 1.363(15) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.363(14) . ?
C31 C36 1.367(14) . ?
C32 C33 1.374(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.311(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.316(17) . ?
C35 C36 1.411(15) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.302(16) . ?
C37 C42 1.311(18) . ?
C38 C39 1.381(18) . ?
C38 H38 0.9300 . ?
C39 C40 1.20(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.34(2) . ?
C41 C42 1.464(19) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.375(13) . ?
C43 C48 1.377(14) . ?
C44 C45 1.381(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.360(15) . ?
C45 H45 0.9300 . ?
C46 C47 1.360(16) . ?
C47 C48 1.389(15) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.393(15) . ?
C49 C54 1.393(15) . ?
C50 C51 1.377(14) . ?
C50 H50 0.9300 . ?
C51 C52 1.346(18) . ?
C51 H51 0.9300 . ?
C52 C53 1.366(18) . ?
C53 C54 1.379(14) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.369(14) . ?
C55 C56 1.376(14) . ?
C56 C57 1.403(16) . ?
C56 H56 0.9300 . ?
C57 C58 1.380(18) . ?
C57 H57 0.9300 . ?
C58 C59 1.321(16) . ?
C59 C60 1.391(15) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.378(15) . ?
C61 C66 1.379(15) . ?
C62 C63 1.321(16) . ?
C62 H62 0.9300 . ?
C63 C64 1.405(18) . ?
C63 H63 0.9300 . ?
C64 C65 1.350(18) . ?
C65 C66 1.394(16) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.346(15) . ?
C67 C72 1.349(15) . ?
C68 C69 1.382(17) . ?
C68 H68 0.9300 . ?
C69 C70 1.309(18) . ?
C69 H69 0.9300 . ?
C70 C71 1.310(19) . ?
C71 C72 1.399(16) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.347(14) . ?
C73 C78 1.398(14) . ?
C74 C75 1.428(15) . ?
C74 H74 0.9300 . ?
C75 C76 1.371(16) . ?
C75 H75 0.9300 . ?
C76 C77 1.349(16) . ?
C77 C78 1.345(15) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C84 1.34(2) . ?
C79 C80 1.41(2) . ?
C80 C81 1.366(19) . ?
C80 H80 0.9300 . ?
C81 C82 1.38(2) . ?
C81 H81 0.9300 . ?
C82 C83 1.39(2) . ?
C83 C84 1.387(19) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
