#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:16:30 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129658.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_4129658
loop_
_publ_author_name
'Sather, Aaron C.'
'Lee, Hong Geun'
'De La Rosa, Valentina Y.'
'Yang, Yang'
'Müller, Peter'
'Buchwald, Stephen L.'
_publ_section_title
;
 A Fluorinated Ligand Enables Room-Temperature and Regioselective
 Pd-Catalyzed Fluorination of Aryl Triflates and Bromides.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13433
_journal_page_last               13438
_journal_paper_doi               10.1021/jacs.5b09308
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C148 H182 F8 O2 P2 Pd2'
_chemical_formula_weight         2419.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                106.007(5)
_cell_angle_beta                 108.619(5)
_cell_angle_gamma                101.864(5)
_cell_formula_units_Z            1
_cell_length_a                   13.560(4)
_cell_length_b                   14.303(4)
_cell_length_c                   18.204(5)
_cell_measurement_reflns_used    4152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.71
_cell_measurement_theta_min      2.22
_cell_volume                     3044.5(15)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.781
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.781
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56748
_diffrn_reflns_point_group_measured_fraction_full 0.781
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.565
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     1952
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0514
_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)+(0.0491P)²+2.7518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5921
_reflns_number_total             8598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b09308_si_002.cif
_cod_data_source_block           X15097
_cod_database_code               4129658
_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   0.983
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_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 0.38546(3) 0.26587(3) 0.32955(3) 0.03024(14) Uani 1 1 d . U . . .
P1 P 0.21080(10) 0.15043(10) 0.27830(8) 0.0257(3) Uani 1 1 d . U . . .
C1 C 0.0907(4) 0.1684(3) 0.2016(3) 0.0249(11) Uani 1 1 d . U . . .
C2 C 0.1142(4) 0.2862(3) 0.2264(3) 0.0275(11) Uani 1 1 d . U . . .
H2A H 0.1131 0.3153 0.2820 0.033 Uiso 1 1 calc R U . . .
H2B H 0.1884 0.3185 0.2300 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0286(4) 0.3113(4) 0.1627(3) 0.0285(11) Uani 1 1 d . U . . .
H3 H 0.0452 0.3875 0.1802 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0868(4) 0.2611(4) 0.1565(3) 0.0307(12) Uani 1 1 d . U . . .
H4A H -0.0908 0.2890 0.2113 0.037 Uiso 1 1 calc R U . . .
H4B H -0.1420 0.2770 0.1154 0.037 Uiso 1 1 calc R U . . .
C5 C -0.1121(4) 0.1449(4) 0.1298(3) 0.0269(11) Uani 1 1 d . U . . .
H5 H -0.1872 0.1130 0.1264 0.032 Uiso 1 1 calc R U . . .
C6 C -0.0271(4) 0.1199(4) 0.1939(3) 0.0246(11) Uani 1 1 d . U . . .
H6A H -0.0446 0.0444 0.1767 0.029 Uiso 1 1 calc R U . . .
H6B H -0.0309 0.1465 0.2489 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0918(4) 0.1273(4) 0.1143(3) 0.0286(12) Uani 1 1 d . U . . .
H7A H 0.1657 0.1588 0.1170 0.034 Uiso 1 1 calc R U . . .
H7B H 0.0767 0.0520 0.0962 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0063(4) 0.1509(4) 0.0502(3) 0.0287(11) Uani 1 1 d . U . . .
H8 H 0.0092 0.1226 -0.0056 0.034 Uiso 1 1 calc R U . . .
C9 C 0.0309(4) 0.2670(4) 0.0763(3) 0.0319(12) Uani 1 1 d . U . . .
H9A H -0.0246 0.2825 0.0350 0.038 Uiso 1 1 calc R U . . .
H9B H 0.1042 0.2992 0.0783 0.038 Uiso 1 1 calc R U . . .
C10 C -0.1085(4) 0.1017(4) 0.0445(3) 0.0306(12) Uani 1 1 d . U . . .
H10A H -0.1639 0.1168 0.0028 0.037 Uiso 1 1 calc R U . . .
H10B H -0.1257 0.0263 0.0266 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1755(4) 0.1366(4) 0.3686(3) 0.0273(11) Uani 1 1 d . U . . .
C12 C 0.1481(4) 0.2339(4) 0.4068(3) 0.0281(11) Uani 1 1 d . U . . .
H12A H 0.2077 0.2959 0.4182 0.034 Uiso 1 1 calc R U . . .
H12B H 0.0792 0.2342 0.3662 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1347(4) 0.2372(4) 0.4881(3) 0.0317(12) Uani 1 1 d . U . . .
H13 H 0.1155 0.2998 0.5108 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2414(4) 0.2402(4) 0.5515(3) 0.0346(12) Uani 1 1 d . U . . .
H14A H 0.2332 0.2431 0.6042 0.041 Uiso 1 1 calc R U . . .
H14B H 0.3014 0.3023 0.5636 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2695(4) 0.1438(4) 0.5164(3) 0.0351(13) Uani 1 1 d . U . . .
H15 H 0.3399 0.1456 0.5578 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2824(4) 0.1402(4) 0.4347(3) 0.0322(12) Uani 1 1 d . U . . .
H16A H 0.3024 0.0787 0.4128 0.039 Uiso 1 1 calc R U . . .
H16B H 0.3427 0.2017 0.4462 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0842(4) 0.0403(4) 0.3529(3) 0.0291(12) Uani 1 1 d . U . . .
H17A H 0.0141 0.0358 0.3106 0.035 Uiso 1 1 calc R U . . .
H17B H 0.1032 -0.0218 0.3310 0.035 Uiso 1 1 calc R U . . .
C18 C 0.0702(4) 0.0450(4) 0.4339(3) 0.0327(12) Uani 1 1 d . U . . .
H18 H 0.0097 -0.0174 0.4224 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0419(4) 0.1407(4) 0.4688(3) 0.0339(12) Uani 1 1 d . U . . .
H19A H 0.0312 0.1421 0.5203 0.041 Uiso 1 1 calc R U . . .
H19B H -0.0275 0.1393 0.4277 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1773(4) 0.0481(4) 0.4987(3) 0.0363(13) Uani 1 1 d . U . . .
H20A H 0.1680 0.0499 0.5508 0.044 Uiso 1 1 calc R U . . .
H20B H 0.1963 -0.0143 0.4773 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2307(4) 0.0285(4) 0.2267(3) 0.0254(11) Uani 1 1 d . U . . .
C22 C 0.1508(4) -0.0693(4) 0.1870(3) 0.0263(11) Uani 1 1 d . U . . .
C23 C 0.1738(4) -0.1577(4) 0.1562(3) 0.0313(12) Uani 1 1 d . U . . .
H23 H 0.1185 -0.2229 0.1328 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2792(4) -0.1499(4) 0.1600(3) 0.0360(13) Uani 1 1 d . U . . .
H24 H 0.2965 -0.2103 0.1392 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3584(4) -0.0559(4) 0.1933(3) 0.0329(12) Uani 1 1 d . U . . .
H25 H 0.4291 -0.0517 0.1930 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3372(4) 0.0348(4) 0.2281(3) 0.0283(12) Uani 1 1 d . U . . .
O1 O 0.0465(2) -0.0706(2) 0.1788(2) 0.0308(8) Uani 1 1 d . U . . .
C27 C -0.0367(4) -0.1677(4) 0.1508(3) 0.0347(13) Uani 1 1 d . U . . .
H27A H -0.0495 -0.2086 0.0937 0.052 Uiso 1 1 calc R U . . .
H27B H -0.1050 -0.1562 0.1521 0.052 Uiso 1 1 calc R U . . .
H27C H -0.0124 -0.2046 0.1876 0.052 Uiso 1 1 calc R U . . .
C31 C 0.4350(4) 0.1332(3) 0.2648(3) 0.0250(11) Uani 1 1 d . U . . .
C32 C 0.4588(4) 0.1810(4) 0.2094(3) 0.0264(11) Uani 1 1 d . U . . .
C33 C 0.5658(4) 0.2472(4) 0.2344(3) 0.0283(11) Uani 1 1 d . U . . .
C34 C 0.6504(4) 0.2675(3) 0.3108(3) 0.0269(11) Uani 1 1 d . U . . .
C35 C 0.6255(4) 0.2213(4) 0.3631(3) 0.0291(12) Uani 1 1 d . U . . .
H35 H 0.6818 0.2359 0.4158 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5216(4) 0.1545(4) 0.3423(3) 0.0289(11) Uani 1 1 d . U . . .
C37 C 0.3683(4) 0.1504(4) 0.1239(3) 0.0331(12) Uani 1 1 d . U . . .
H37 H 0.2998 0.1138 0.1276 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3430(4) 0.2377(4) 0.0969(4) 0.0440(15) Uani 1 1 d . U . . .
H38A H 0.3454 0.2926 0.1444 0.066 Uiso 1 1 calc R U . . .
H38B H 0.2696 0.2119 0.0519 0.066 Uiso 1 1 calc R U . . .
H38C H 0.3977 0.2649 0.0772 0.066 Uiso 1 1 calc R U . . .
C39 C 0.3834(4) 0.0703(4) 0.0552(3) 0.0451(15) Uani 1 1 d . U . . .
H39A H 0.4479 0.1023 0.0467 0.068 Uiso 1 1 calc R U . . .
H39B H 0.3179 0.0453 0.0031 0.068 Uiso 1 1 calc R U . . .
H39C H 0.3940 0.0126 0.0723 0.068 Uiso 1 1 calc R U . . .
C40 C 0.7673(4) 0.3360(4) 0.3381(3) 0.0331(12) Uani 1 1 d . U . . .
H40 H 0.7727 0.3506 0.2886 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8527(4) 0.2853(4) 0.3656(4) 0.0393(14) Uani 1 1 d . U . . .
H41A H 0.8506 0.2706 0.4147 0.059 Uiso 1 1 calc R U . . .
H41B H 0.9259 0.3315 0.3797 0.059 Uiso 1 1 calc R U . . .
H41C H 0.8370 0.2210 0.3203 0.059 Uiso 1 1 calc R U . . .
C42 C 0.7957(4) 0.4397(4) 0.4068(4) 0.0488(16) Uani 1 1 d . U . . .
H42A H 0.7413 0.4730 0.3885 0.073 Uiso 1 1 calc R U . . .
H42B H 0.8689 0.4836 0.4185 0.073 Uiso 1 1 calc R U . . .
H42C H 0.7952 0.4287 0.4575 0.073 Uiso 1 1 calc R U . . .
C43 C 0.5121(4) 0.0912(4) 0.3970(3) 0.0313(12) Uani 1 1 d . U . . .
H43 H 0.4328 0.0514 0.3774 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5750(4) 0.0150(4) 0.3867(4) 0.0413(14) Uani 1 1 d . U . . .
H44A H 0.6527 0.0525 0.4036 0.062 Uiso 1 1 calc R U . . .
H44B H 0.5442 -0.0313 0.3282 0.062 Uiso 1 1 calc R U . . .
H44C H 0.5687 -0.0252 0.4217 0.062 Uiso 1 1 calc R U . . .
C45 C 0.5541(4) 0.1580(4) 0.4894(3) 0.0364(13) Uani 1 1 d . U . . .
H45A H 0.5422 0.1142 0.5208 0.055 Uiso 1 1 calc R U . . .
H45B H 0.5141 0.2075 0.4959 0.055 Uiso 1 1 calc R U . . .
H45C H 0.6328 0.1950 0.5106 0.055 Uiso 1 1 calc R U . . .
C51 C 0.5940(4) 0.2974(4) 0.1779(3) 0.0308(12) Uani 1 1 d . U . . .
C52 C 0.6251(4) 0.2503(4) 0.1155(3) 0.0319(12) Uani 1 1 d . U . . .
F1 F 0.6391(2) 0.1578(2) 0.10799(18) 0.0389(7) Uani 1 1 d . U . . .
C53 C 0.6441(4) 0.2959(4) 0.0612(3) 0.0401(13) Uani 1 1 d . U . . .
F2 F 0.6693(2) 0.2407(2) 0.00000(19) 0.0490(8) Uani 1 1 d . U . . .
C54 C 0.6355(4) 0.3904(4) 0.0652(3) 0.0403(13) Uani 1 1 d . U . . .
C55 C 0.6102(4) 0.4394(4) 0.1301(4) 0.0386(13) Uani 1 1 d . U . . .
F3 F 0.6012(3) 0.5346(2) 0.1391(2) 0.0542(9) Uani 1 1 d . U . . .
C56 C 0.5906(4) 0.3952(4) 0.1846(3) 0.0363(13) Uani 1 1 d . U . . .
F4 F 0.5624(3) 0.4482(2) 0.24371(19) 0.0469(8) Uani 1 1 d . U . . .
C57 C 0.6525(5) 0.4395(5) 0.0047(4) 0.0541(16) Uani 1 1 d . U . . .
H57A H 0.5964 0.4737 -0.0093 0.065 Uiso 1 1 calc R U . . .
H57B H 0.6412 0.3851 -0.0474 0.065 Uiso 1 1 calc R U . . .
C58 C 0.7675(5) 0.5189(5) 0.0389(4) 0.0549(17) Uani 1 1 d . U . . .
H58A H 0.7691 0.5550 -0.0002 0.066 Uiso 1 1 calc R U . . .
H58B H 0.7806 0.5706 0.0930 0.066 Uiso 1 1 calc R U . . .
C59 C 0.8577(5) 0.4734(5) 0.0510(4) 0.0548(17) Uani 1 1 d . U . . .
H59A H 0.8462 0.4235 -0.0035 0.066 Uiso 1 1 calc R U . . .
H59B H 0.8547 0.4353 0.0885 0.066 Uiso 1 1 calc R U . . .
C60 C 0.9715(5) 0.5534(4) 0.0877(4) 0.0606(18) Uani 1 1 d . U . . .
H60A H 0.9750 0.5919 0.0511 0.091 Uiso 1 1 calc R U . . .
H60B H 1.0273 0.5188 0.0924 0.091 Uiso 1 1 calc R U . . .
H60C H 0.9853 0.6007 0.1430 0.091 Uiso 1 1 calc R U . . .
C61 C 0.5764(4) 0.4192(4) 0.4959(3) 0.0336(13) Uani 1 1 d . U . . .
H61A H 0.6294 0.3811 0.4949 0.040 Uiso 1 1 calc R U . . .
H61B H 0.5252 0.3869 0.5171 0.040 Uiso 1 1 calc R U . . .
C62 C 0.5124(4) 0.4105(4) 0.4087(3) 0.0315(12) Uani 1 1 d D U . . .
H62 H 0.554(3) 0.418(3) 0.376(3) 0.038 Uiso 1 1 d D U . . .
C63 C 0.4143(4) 0.4300(4) 0.3844(3) 0.0324(12) Uani 1 1 d D U . . .
H63 H 0.391(4) 0.450(4) 0.338(2) 0.039 Uiso 1 1 d D U . . .
C64 C 0.3608(4) 0.4682(4) 0.4442(3) 0.0358(13) Uani 1 1 d . U . . .
H64A H 0.3579 0.4239 0.4772 0.043 Uiso 1 1 calc R U . . .
H64B H 0.2843 0.4623 0.4113 0.043 Uiso 1 1 calc R U . . .
C11S C 0.6014(5) 0.9004(5) 0.1369(4) 0.0622(17) Uani 1 1 d D U . . .
H11S H 0.5439 0.9080 0.0950 0.075 Uiso 1 1 calc R U . . .
C12S C 0.6700(5) 0.9826(5) 0.2067(4) 0.0533(16) Uani 1 1 d D U . . .
H12S H 0.6614 1.0483 0.2136 0.064 Uiso 1 1 calc R U . . .
C13S C 0.7513(5) 0.9711(4) 0.2670(4) 0.0520(16) Uani 1 1 d D U . . .
H13S H 0.8000 1.0294 0.3153 0.062 Uiso 1 1 calc R U . . .
C14S C 0.7639(5) 0.8773(4) 0.2593(4) 0.0489(15) Uani 1 1 d D U . . .
H14S H 0.8196 0.8697 0.3025 0.059 Uiso 1 1 calc R U . . .
C15S C 0.6957(5) 0.7941(5) 0.1886(4) 0.0595(17) Uani 1 1 d D U . . .
H15S H 0.7038 0.7282 0.1821 0.071 Uiso 1 1 calc R U . . .
C16S C 0.6153(5) 0.8068(5) 0.1272(4) 0.077(2) Uani 1 1 d D U . . .
H16S H 0.5689 0.7497 0.0774 0.092 Uiso 1 1 calc R U . . .
C21S C 0.0262(5) 0.5436(5) 0.3301(4) 0.0572(16) Uani 1 1 d D U . . .
H21S H 0.0363 0.4791 0.3271 0.069 Uiso 1 1 calc R U . . .
C22S C 0.1116(5) 0.6308(5) 0.3776(4) 0.0686(19) Uani 1 1 d D U . . .
H22S H 0.1809 0.6280 0.4095 0.082 Uiso 1 1 calc R U . . .
C23S C 0.0975(6) 0.7233(5) 0.3797(5) 0.075(2) Uani 1 1 d D U . . .
H23S H 0.1582 0.7847 0.4114 0.090 Uiso 1 1 calc R U . . .
C24S C -0.0021(6) 0.7280(5) 0.3371(4) 0.0643(18) Uani 1 1 d D U . . .
H24S H -0.0115 0.7927 0.3398 0.077 Uiso 1 1 calc R U . . .
C25S C -0.0885(5) 0.6405(5) 0.2905(4) 0.0663(18) Uani 1 1 d D U . . .
H25S H -0.1586 0.6439 0.2608 0.080 Uiso 1 1 calc R U . . .
C26S C -0.0750(6) 0.5470(5) 0.2860(4) 0.0703(19) Uani 1 1 d D U . . .
H26S H -0.1351 0.4853 0.2528 0.084 Uiso 1 1 calc R U . . .
C31S C 0.2712(11) 0.5348(11) 0.1891(9) 0.060(4) Uani 0.560(19) 1 d D U P A 1
H31S H 0.2158 0.4711 0.1523 0.072 Uiso 0.560(19) 1 calc R U P A 1
C32S C 0.3760(11) 0.5508(10) 0.1933(10) 0.052(4) Uani 0.560(19) 1 d D U P A 1
H32S H 0.3936 0.4983 0.1601 0.062 Uiso 0.560(19) 1 calc R U P A 1
C33S C 0.4567(13) 0.6441(11) 0.2462(12) 0.061(5) Uani 0.560(19) 1 d D U P A 1
H33S H 0.5295 0.6568 0.2487 0.074 Uiso 0.560(19) 1 calc R U P A 1
C34S C 0.4298(13) 0.7168(10) 0.2945(11) 0.072(5) Uani 0.560(19) 1 d D U P A 1
H34S H 0.4852 0.7803 0.3315 0.086 Uiso 0.560(19) 1 calc R U P A 1
C35S C 0.3249(14) 0.7015(14) 0.2916(9) 0.075(5) Uani 0.560(19) 1 d D U P A 1
H35S H 0.3082 0.7533 0.3264 0.091 Uiso 0.560(19) 1 calc R U P A 1
C36S C 0.2452(12) 0.6103(16) 0.2377(9) 0.085(5) Uani 0.560(19) 1 d D U P A 1
H36S H 0.1718 0.5989 0.2337 0.102 Uiso 0.560(19) 1 calc R U P A 1
C31T C 0.2784(15) 0.5633(14) 0.2237(17) 0.074(5) Uani 0.440(19) 1 d D U P A 2
H31T H 0.2131 0.5075 0.2046 0.089 Uiso 0.440(19) 1 calc R U P A 2
C32T C 0.3686(17) 0.5433(14) 0.2144(15) 0.072(6) Uani 0.440(19) 1 d D U P A 2
H32T H 0.3672 0.4747 0.1908 0.087 Uiso 0.440(19) 1 calc R U P A 2
C33T C 0.4618(17) 0.6250(14) 0.2401(18) 0.069(6) Uani 0.440(19) 1 d D U P A 2
H33T H 0.5265 0.6134 0.2356 0.083 Uiso 0.440(19) 1 calc R U P A 2
C34T C 0.4606(13) 0.7225(12) 0.2718(12) 0.051(4) Uani 0.440(19) 1 d D U P A 2
H34T H 0.5229 0.7785 0.2847 0.061 Uiso 0.440(19) 1 calc R U P A 2
C35T C 0.3717(16) 0.7422(12) 0.2857(10) 0.051(4) Uani 0.440(19) 1 d D U P A 2
H35T H 0.3749 0.8105 0.3127 0.061 Uiso 0.440(19) 1 calc R U P A 2
C36T C 0.2783(15) 0.6610(16) 0.2597(16) 0.062(5) Uani 0.440(19) 1 d D U P A 2
H36T H 0.2147 0.6724 0.2665 0.074 Uiso 0.440(19) 1 calc R U P A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C62 Pd1 C63 37.01(19) . .
C62 Pd1 C31 118.08(18) . .
C63 Pd1 C31 150.14(17) . .
C62 Pd1 P1 153.69(13) . .
C63 Pd1 P1 120.18(14) . .
C31 Pd1 P1 87.50(12) . .
C21 P1 C1 109.0(2) . .
C21 P1 C11 107.1(2) . .
C1 P1 C11 108.8(2) . .
C21 P1 Pd1 101.47(15) . .
C1 P1 Pd1 120.13(15) . .
C11 P1 Pd1 109.48(15) . .
C7 C1 C6 107.6(4) . .
C7 C1 C2 107.0(4) . .
C6 C1 C2 108.1(4) . .
C7 C1 P1 108.3(3) . .
C6 C1 P1 119.1(3) . .
C2 C1 P1 106.3(3) . .
C3 C2 C1 111.4(4) . .
C3 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C4 C3 C2 109.6(4) . .
C4 C3 C9 108.1(4) . .
C2 C3 C9 109.5(4) . .
C4 C3 H3 109.9 . .
C2 C3 H3 109.9 . .
C9 C3 H3 109.9 . .
C5 C4 C3 109.9(4) . .
C5 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
C5 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C4 C5 C10 109.6(4) . .
C4 C5 C6 109.8(4) . .
C10 C5 C6 109.5(4) . .
C4 C5 H5 109.3 . .
C10 C5 H5 109.3 . .
C6 C5 H5 109.3 . .
C5 C6 C1 111.1(4) . .
C5 C6 H6A 109.4 . .
C1 C6 H6A 109.4 . .
C5 C6 H6B 109.4 . .
C1 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C8 C7 C1 111.8(4) . .
C8 C7 H7A 109.3 . .
C1 C7 H7A 109.3 . .
C8 C7 H7B 109.3 . .
C1 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
C7 C8 C9 109.6(4) . .
C7 C8 C10 109.9(4) . .
C9 C8 C10 109.2(4) . .
C7 C8 H8 109.4 . .
C9 C8 H8 109.4 . .
C10 C8 H8 109.4 . .
C8 C9 C3 109.7(4) . .
C8 C9 H9A 109.7 . .
C3 C9 H9A 109.7 . .
C8 C9 H9B 109.7 . .
C3 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C5 C10 C8 109.1(4) . .
C5 C10 H10A 109.9 . .
C8 C10 H10A 109.9 . .
C5 C10 H10B 109.9 . .
C8 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
C17 C11 C16 107.6(4) . .
C17 C11 C12 109.4(4) . .
C16 C11 C12 106.9(4) . .
C17 C11 P1 119.1(3) . .
C16 C11 P1 105.9(3) . .
C12 C11 P1 107.3(3) . .
C13 C12 C11 111.1(4) . .
C13 C12 H12A 109.4 . .
C11 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C14 C13 C19 109.9(4) . .
C14 C13 C12 109.7(4) . .
C19 C13 C12 108.5(4) . .
C14 C13 H13 109.6 . .
C19 C13 H13 109.6 . .
C12 C13 H13 109.6 . .
C13 C14 C15 109.1(4) . .
C13 C14 H14A 109.9 . .
C15 C14 H14A 109.9 . .
C13 C14 H14B 109.9 . .
C15 C14 H14B 109.9 . .
H14A C14 H14B 108.3 . .
C20 C15 C14 109.8(4) . .
C20 C15 C16 109.2(4) . .
C14 C15 C16 109.5(4) . .
C20 C15 H15 109.5 . .
C14 C15 H15 109.5 . .
C16 C15 H15 109.5 . .
C15 C16 C11 111.4(4) . .
C15 C16 H16A 109.3 . .
C11 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
C11 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
C18 C17 C11 110.2(4) . .
C18 C17 H17A 109.6 . .
C11 C17 H17A 109.6 . .
C18 C17 H17B 109.6 . .
C11 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
C19 C18 C17 110.3(4) . .
C19 C18 C20 108.9(4) . .
C17 C18 C20 109.9(4) . .
C19 C18 H18 109.3 . .
C17 C18 H18 109.3 . .
C20 C18 H18 109.3 . .
C18 C19 C13 110.0(4) . .
C18 C19 H19A 109.7 . .
C13 C19 H19A 109.7 . .
C18 C19 H19B 109.7 . .
C13 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
C15 C20 C18 109.1(4) . .
C15 C20 H20A 109.9 . .
C18 C20 H20A 109.9 . .
C15 C20 H20B 109.9 . .
C18 C20 H20B 109.9 . .
H20A C20 H20B 108.3 . .
C22 C21 C26 117.0(4) . .
C22 C21 P1 126.3(4) . .
C26 C21 P1 116.8(3) . .
O1 C22 C23 121.8(4) . .
O1 C22 C21 115.1(4) . .
C23 C22 C21 123.0(4) . .
C22 C23 C24 118.8(5) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 120.4(5) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 121.3(5) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C25 C26 C21 119.2(4) . .
C25 C26 C31 114.9(4) . .
C21 C26 C31 125.8(4) . .
C22 O1 C27 118.8(4) . .
O1 C27 H27A 109.5 . .
O1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C36 C31 C32 118.2(4) . .
C36 C31 C26 119.0(4) . .
C32 C31 C26 118.8(4) . .
C36 C31 Pd1 88.9(3) . .
C32 C31 Pd1 93.0(3) . .
C26 C31 Pd1 108.0(3) . .
C33 C32 C31 119.1(4) . .
C33 C32 C37 123.2(4) . .
C31 C32 C37 117.5(4) . .
C34 C33 C32 122.3(4) . .
C34 C33 C51 117.2(4) . .
C32 C33 C51 120.6(4) . .
C35 C34 C33 117.7(4) . .
C35 C34 C40 119.0(5) . .
C33 C34 C40 123.3(4) . .
C34 C35 C36 123.2(5) . .
C34 C35 H35 118.4 . .
C36 C35 H35 118.4 . .
C35 C36 C31 119.6(4) . .
C35 C36 C43 117.2(4) . .
C31 C36 C43 122.1(4) . .
C32 C37 C38 116.7(4) . .
C32 C37 C39 112.4(4) . .
C38 C37 C39 111.1(5) . .
C32 C37 H37 105.2 . .
C38 C37 H37 105.2 . .
C39 C37 H37 105.2 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C34 113.1(4) . .
C41 C40 C42 109.6(5) . .
C34 C40 C42 112.4(4) . .
C41 C40 H40 107.1 . .
C34 C40 H40 107.1 . .
C42 C40 H40 107.1 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C45 109.5(4) . .
C44 C43 C36 109.8(4) . .
C45 C43 C36 112.9(4) . .
C44 C43 H43 108.2 . .
C45 C43 H43 108.2 . .
C36 C43 H43 108.2 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C56 C51 C52 114.7(5) . .
C56 C51 C33 122.0(4) . .
C52 C51 C33 123.4(5) . .
F1 C52 C53 118.7(4) . .
F1 C52 C51 119.2(4) . .
C53 C52 C51 122.1(5) . .
F2 C53 C54 119.7(5) . .
F2 C53 C52 117.0(5) . .
C54 C53 C52 123.2(5) . .
C53 C54 C55 114.6(5) . .
C53 C54 C57 123.7(5) . .
C55 C54 C57 121.7(5) . .
F3 C55 C56 118.7(5) . .
F3 C55 C54 118.3(5) . .
C56 C55 C54 123.0(5) . .
F4 C56 C55 118.1(5) . .
F4 C56 C51 119.5(4) . .
C55 C56 C51 122.3(5) . .
C54 C57 C58 113.3(5) . .
C54 C57 H57A 108.9 . .
C58 C57 H57A 108.9 . .
C54 C57 H57B 108.9 . .
C58 C57 H57B 108.9 . .
H57A C57 H57B 107.7 . .
C59 C58 C57 113.7(5) . .
C59 C58 H58A 108.8 . .
C57 C58 H58A 108.8 . .
C59 C58 H58B 108.8 . .
C57 C58 H58B 108.8 . .
H58A C58 H58B 107.7 . .
C58 C59 C60 113.2(5) . .
C58 C59 H59A 108.9 . .
C60 C59 H59A 108.9 . .
C58 C59 H59B 108.9 . .
C60 C59 H59B 108.9 . .
H59A C59 H59B 107.8 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C64 112.5(4) . 2_666
C62 C61 H61A 109.1 . .
C64 C61 H61A 109.1 2_666 .
C62 C61 H61B 109.1 . .
C64 C61 H61B 109.1 2_666 .
H61A C61 H61B 107.8 . .
C63 C62 C61 123.8(5) . .
C63 C62 Pd1 72.5(3) . .
C61 C62 Pd1 115.7(3) . .
C63 C62 H62 116(3) . .
C61 C62 H62 116(3) . .
Pd1 C62 H62 102(3) . .
C62 C63 C64 123.7(5) . .
C62 C63 Pd1 70.5(3) . .
C64 C63 Pd1 119.3(3) . .
C62 C63 H63 121(3) . .
C64 C63 H63 110(3) . .
Pd1 C63 H63 104(3) . .
C63 C64 C61 112.4(4) . 2_666
C63 C64 H64A 109.1 . .
C61 C64 H64A 109.1 2_666 .
C63 C64 H64B 109.1 . .
C61 C64 H64B 109.1 2_666 .
H64A C64 H64B 107.9 . .
C12S C11S C16S 119.5(6) . .
C12S C11S H11S 120.2 . .
C16S C11S H11S 120.2 . .
C11S C12S C13S 120.0(6) . .
C11S C12S H12S 120.0 . .
C13S C12S H12S 120.0 . .
C12S C13S C14S 121.0(6) . .
C12S C13S H13S 119.5 . .
C14S C13S H13S 119.5 . .
C13S C14S C15S 119.3(6) . .
C13S C14S H14S 120.3 . .
C15S C14S H14S 120.3 . .
C14S C15S C16S 119.2(6) . .
C14S C15S H15S 120.4 . .
C16S C15S H15S 120.4 . .
C11S C16S C15S 120.8(6) . .
C11S C16S H16S 119.6 . .
C15S C16S H16S 119.6 . .
C22S C21S C26S 120.7(6) . .
C22S C21S H21S 119.6 . .
C26S C21S H21S 119.6 . .
C21S C22S C23S 119.5(6) . .
C21S C22S H22S 120.3 . .
C23S C22S H22S 120.3 . .
C24S C23S C22S 120.5(6) . .
C24S C23S H23S 119.7 . .
C22S C23S H23S 119.7 . .
C23S C24S C25S 120.0(6) . .
C23S C24S H24S 120.0 . .
C25S C24S H24S 120.0 . .
C24S C25S C26S 120.1(6) . .
C24S C25S H25S 119.9 . .
C26S C25S H25S 119.9 . .
C21S C26S C25S 119.1(6) . .
C21S C26S H26S 120.4 . .
C25S C26S H26S 120.4 . .
C32S C31S C36S 120.5(11) . .
C32S C31S H31S 119.8 . .
C36S C31S H31S 119.8 . .
C31S C32S C33S 119.8(11) . .
C31S C32S H32S 120.1 . .
C33S C32S H32S 120.1 . .
C34S C33S C32S 118.7(12) . .
C34S C33S H33S 120.6 . .
C32S C33S H33S 120.6 . .
C33S C34S C35S 122.2(11) . .
C33S C34S H34S 118.9 . .
C35S C34S H34S 118.9 . .
C36S C35S C34S 118.7(11) . .
C36S C35S H35S 120.7 . .
C34S C35S H35S 120.7 . .
C35S C36S C31S 120.1(11) . .
C35S C36S H36S 120.0 . .
C31S C36S H36S 120.0 . .
C32T C31T C36T 122.5(14) . .
C32T C31T H31T 118.8 . .
C36T C31T H31T 118.8 . .
C31T C32T C33T 118.3(14) . .
C31T C32T H32T 120.8 . .
C33T C32T H32T 120.8 . .
C34T C33T C32T 119.6(15) . .
C34T C33T H33T 120.2 . .
C32T C33T H33T 120.2 . .
C33T C34T C35T 121.8(13) . .
C33T C34T H34T 119.1 . .
C35T C34T H34T 119.1 . .
C36T C35T C34T 118.6(12) . .
C36T C35T H35T 120.7 . .
C34T C35T H35T 120.7 . .
C31T C36T C35T 118.9(13) . .
C31T C36T H36T 120.5 . .
C35T C36T H36T 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C62 2.151(5) .
Pd1 C63 2.177(5) .
Pd1 C31 2.289(4) .
Pd1 P1 2.3103(14) .
P1 C21 1.857(5) .
P1 C1 1.894(5) .
P1 C11 1.901(5) .
C1 C7 1.541(6) .
C1 C6 1.550(6) .
C1 C2 1.553(6) .
C2 C3 1.537(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.536(6) .
C3 C9 1.538(7) .
C3 H3 1.0000 .
C4 C5 1.526(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.526(6) .
C5 C6 1.535(7) .
C5 H5 1.0000 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.527(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.528(6) .
C8 C10 1.528(6) .
C8 H8 1.0000 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C17 1.539(6) .
C11 C16 1.540(7) .
C11 C12 1.549(6) .
C12 C13 1.537(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.520(7) .
C13 C19 1.532(7) .
C13 H13 1.0000 .
C14 C15 1.530(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.529(7) .
C15 C16 1.540(7) .
C15 H15 1.0000 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.532(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.523(7) .
C18 C20 1.534(7) .
C18 H18 1.0000 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.404(6) .
C21 C26 1.420(6) .
C22 O1 1.369(5) .
C22 C23 1.376(7) .
C23 C24 1.389(7) .
C23 H23 0.9500 .
C24 C25 1.368(7) .
C24 H24 0.9500 .
C25 C26 1.408(7) .
C25 H25 0.9500 .
C26 C31 1.527(6) .
O1 C27 1.435(5) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C31 C36 1.422(7) .
C31 C32 1.444(6) .
C32 C33 1.409(6) .
C32 C37 1.518(7) .
C33 C34 1.398(7) .
C33 C51 1.505(7) .
C34 C35 1.386(7) .
C34 C40 1.520(6) .
C35 C36 1.396(6) .
C35 H35 0.9500 .
C36 C43 1.535(7) .
C37 C38 1.525(7) .
C37 C39 1.546(7) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.514(7) .
C40 C42 1.531(7) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.524(7) .
C43 C45 1.531(7) .
C43 H43 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C51 C56 1.383(7) .
C51 C52 1.386(7) .
C52 F1 1.351(6) .
C52 C53 1.384(7) .
C53 F2 1.360(6) .
C53 C54 1.365(7) .
C54 C55 1.381(7) .
C54 C57 1.510(7) .
C55 F3 1.361(6) .
C55 C56 1.378(7) .
C56 F4 1.345(6) .
C57 C58 1.539(8) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.485(8) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.526(7) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.501(7) .
C61 C64 1.543(6) 2_666
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.374(7) .
C62 H62 0.947(19) .
C63 C64 1.533(7) .
C63 H63 0.942(19) .
C64 C61 1.543(6) 2_666
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C11S C12S 1.354(7) .
C11S C16S 1.361(8) .
C11S H11S 0.9500 .
C12S C13S 1.360(7) .
C12S H12S 0.9500 .
C13S C14S 1.362(7) .
C13S H13S 0.9500 .
C14S C15S 1.367(7) .
C14S H14S 0.9500 .
C15S C16S 1.373(8) .
C15S H15S 0.9500 .
C16S H16S 0.9500 .
C21S C22S 1.347(7) .
C21S C26S 1.369(7) .
C21S H21S 0.9500 .
C22S C23S 1.367(7) .
C22S H22S 0.9500 .
C23S C24S 1.352(8) .
C23S H23S 0.9500 .
C24S C25S 1.355(8) .
C24S H24S 0.9500 .
C25S C26S 1.371(8) .
C25S H25S 0.9500 .
C26S H26S 0.9500 .
C31S C32S 1.366(11) .
C31S C36S 1.380(11) .
C31S H31S 0.9500 .
C32S C33S 1.386(11) .
C32S H32S 0.9500 .
C33S C34S 1.358(12) .
C33S H33S 0.9500 .
C34S C35S 1.375(12) .
C34S H34S 0.9500 .
C35S C36S 1.368(11) .
C35S H35S 0.9500 .
C36S H36S 0.9500 .
C31T C32T 1.362(12) .
C31T C36T 1.370(12) .
C31T H31T 0.9500 .
C32T C33T 1.378(13) .
C32T H32T 0.9500 .
C33T C34T 1.359(12) .
C33T H33T 0.9500 .
C34T C35T 1.376(12) .
C34T H34T 0.9500 .
C35T C36T 1.373(12) .
C35T H35T 0.9500 .
C36T H36T 0.9500 .
