#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316453.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_4316453
loop_
_publ_author_name
'José Vicente'
'María-Teresa Chicote'
'Eloísa Martínez-Viviente'
'Antonio-Jesús Martínez-Martínez'
'Nicolás Sánchez-Moya'
'Peter G. Jones'
_publ_section_title
;
 2-(Aminomethyl)phenyl Complexes of Au(III), Mixed Au(III)/Ag(I), and
 Pd(II) with the 2,2-Diacetyl-1,1-Ethylenedithiolato Ligand: Dancing of
 Palladacycles around a Juggler Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8099
_journal_page_last               8111
_journal_paper_doi               10.1021/ic101188z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C34 H44 Cl3 N3 O6 Pd3 S2'
_chemical_formula_weight         1080.39
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.137(4)
_cell_angle_beta                 95.079(4)
_cell_angle_gamma                105.373(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0425(11)
_cell_length_b                   13.1177(11)
_cell_length_c                   13.2231(11)
_cell_measurement_reflns_used    6278
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.16
_cell_volume                     2002.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43418
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_correction_T_min  0.7309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tapering prism'
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         12150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0347
_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)+(0.0292P)²+3.6655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                9035
_reflns_number_total             12150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101188z_si_002_3.cif
_cod_data_source_block           geell
_cod_database_code               4316453
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 0.858722(19) 0.559679(17) 0.794312(18) 0.01549(5) Uani 1 1 d . . .
Pd2 Pd 1.000571(19) 0.274655(18) 0.875406(19) 0.01570(5) Uani 1 1 d . . .
Pd3 Pd 0.576656(19) 0.336113(18) 0.668978(18) 0.01590(5) Uani 1 1 d . . .
S1 S 0.90155(6) 0.39532(6) 0.85248(7) 0.02137(17) Uani 1 1 d . . .
S2 S 0.68718(6) 0.43628(6) 0.80765(6) 0.01554(14) Uani 1 1 d . . .
O1 O 0.84861(18) 0.15485(17) 0.88975(18) 0.0203(5) Uani 1 1 d . . .
O2 O 0.50808(17) 0.24068(16) 0.79242(17) 0.0180(4) Uani 1 1 d . . .
N1 N 1.0078(2) 0.6756(2) 0.7616(2) 0.0204(5) Uani 1 1 d . . .
N2 N 1.1036(2) 0.1672(2) 0.8753(2) 0.0195(5) Uani 1 1 d . . .
N3 N 0.4550(2) 0.2503(2) 0.5521(2) 0.0210(6) Uani 1 1 d . . .
C1 C 0.7557(2) 0.3373(2) 0.8448(2) 0.0154(6) Uani 1 1 d . . .
C2 C 0.6940(2) 0.2371(2) 0.8690(2) 0.0153(6) Uani 1 1 d . . .
C3 C 0.7446(3) 0.1519(2) 0.8945(2) 0.0173(6) Uani 1 1 d . . .
C4 C 0.6702(3) 0.0485(2) 0.9252(3) 0.0229(7) Uani 1 1 d . . .
H4A H 0.7067 -0.0082 0.9110 0.027 Uiso 1 1 calc R . .
H4B H 0.5937 0.0325 0.8864 0.027 Uiso 1 1 calc R . .
H4C H 0.6618 0.0541 0.9980 0.027 Uiso 1 1 calc R . .
C5 C 0.5659(3) 0.2183(2) 0.8658(2) 0.0168(6) Uani 1 1 d . . .
C6 C 0.5030(3) 0.1806(3) 0.9564(3) 0.0236(7) Uani 1 1 d . . .
H6A H 0.4640 0.2330 0.9787 0.028 Uiso 1 1 calc R . .
H6B H 0.5585 0.1716 1.0119 0.028 Uiso 1 1 calc R . .
H6C H 0.4455 0.1127 0.9377 0.028 Uiso 1 1 calc R . .
C11 C 0.7865(3) 0.6774(2) 0.7728(2) 0.0185(6) Uani 1 1 d . . .
C12 C 0.8544(3) 0.7623(2) 0.7255(2) 0.0201(6) Uani 1 1 d . . .
C13 C 0.8164(3) 0.8525(3) 0.7105(3) 0.0263(7) Uani 1 1 d . . .
H13 H 0.8624 0.9102 0.6784 0.032 Uiso 1 1 calc R . .
C14 C 0.7111(3) 0.8584(3) 0.7426(3) 0.0279(8) Uani 1 1 d . . .
H14 H 0.6847 0.9195 0.7314 0.034 Uiso 1 1 calc R . .
C15 C 0.6449(3) 0.7754(3) 0.7909(3) 0.0255(7) Uani 1 1 d . . .
H15 H 0.5740 0.7804 0.8142 0.031 Uiso 1 1 calc R . .
C16 C 0.6817(3) 0.6842(3) 0.8055(3) 0.0211(6) Uani 1 1 d . . .
H16 H 0.6354 0.6268 0.8376 0.025 Uiso 1 1 calc R . .
C17 C 0.9654(3) 0.7479(3) 0.6920(3) 0.0249(7) Uani 1 1 d . . .
H17A H 0.9521 0.7169 0.6211 0.030 Uiso 1 1 calc R . .
H17B H 1.0239 0.8173 0.6945 0.030 Uiso 1 1 calc R . .
C18 C 1.0702(3) 0.7370(3) 0.8560(3) 0.0253(7) Uani 1 1 d . . .
H18A H 1.0953 0.6891 0.9026 0.030 Uiso 1 1 calc R . .
H18B H 1.0185 0.7712 0.8889 0.030 Uiso 1 1 calc R . .
H18C H 1.1380 0.7912 0.8389 0.030 Uiso 1 1 calc R . .
C19 C 1.0885(3) 0.6285(3) 0.7090(3) 0.0263(7) Uani 1 1 d . . .
H19A H 1.1535 0.6852 0.6910 0.032 Uiso 1 1 calc R . .
H19B H 1.0473 0.5873 0.6471 0.032 Uiso 1 1 calc R . .
H19C H 1.1177 0.5819 0.7544 0.032 Uiso 1 1 calc R . .
C21 C 1.1525(3) 0.3800(2) 0.8826(2) 0.0179(6) Uani 1 1 d . . .
C22 C 1.2431(3) 0.3366(3) 0.8612(3) 0.0205(6) Uani 1 1 d . . .
C23 C 1.3568(3) 0.4000(3) 0.8715(3) 0.0240(7) Uani 1 1 d . . .
H23 H 1.4179 0.3700 0.8578 0.029 Uiso 1 1 calc R . .
C24 C 1.3812(3) 0.5064(3) 0.9016(3) 0.0244(7) Uani 1 1 d . . .
H24 H 1.4588 0.5496 0.9078 0.029 Uiso 1 1 calc R . .
C25 C 1.2919(3) 0.5499(3) 0.9227(3) 0.0238(7) Uani 1 1 d . . .
H25 H 1.3082 0.6232 0.9423 0.029 Uiso 1 1 calc R . .
C26 C 1.1783(3) 0.4860(2) 0.9151(3) 0.0212(6) Uani 1 1 d . . .
H26 H 1.1180 0.5155 0.9323 0.025 Uiso 1 1 calc R . .
C27 C 1.2076(3) 0.2221(3) 0.8243(3) 0.0242(7) Uani 1 1 d . . .
H27A H 1.2717 0.1895 0.8410 0.029 Uiso 1 1 calc R . .
H27B H 1.1885 0.2153 0.7495 0.029 Uiso 1 1 calc R . .
C28 C 1.1385(3) 0.1438(3) 0.9796(3) 0.0304(8) Uani 1 1 d . . .
H28A H 1.0694 0.1123 1.0134 0.036 Uiso 1 1 calc R . .
H28B H 1.1831 0.2095 1.0177 0.036 Uiso 1 1 calc R . .
H28C H 1.1863 0.0940 0.9771 0.036 Uiso 1 1 calc R . .
C29 C 1.0417(3) 0.0659(3) 0.8168(3) 0.0277(8) Uani 1 1 d . . .
H29A H 1.0944 0.0209 0.8121 0.033 Uiso 1 1 calc R . .
H29B H 1.0147 0.0809 0.7483 0.033 Uiso 1 1 calc R . .
H29C H 0.9752 0.0294 0.8515 0.033 Uiso 1 1 calc R . .
C31 C 0.6407(3) 0.4156(2) 0.5542(2) 0.0195(6) Uani 1 1 d . . .
C32 C 0.5636(3) 0.3981(3) 0.4653(3) 0.0221(7) Uani 1 1 d . . .
C33 C 0.5994(3) 0.4414(3) 0.3754(3) 0.0268(7) Uani 1 1 d . . .
H33 H 0.5467 0.4296 0.3156 0.032 Uiso 1 1 calc R . .
C34 C 0.7132(3) 0.5024(3) 0.3737(3) 0.0283(8) Uani 1 1 d . . .
H34 H 0.7378 0.5326 0.3125 0.034 Uiso 1 1 calc R . .
C35 C 0.7901(3) 0.5190(3) 0.4601(3) 0.0258(7) Uani 1 1 d . . .
H35 H 0.8677 0.5601 0.4581 0.031 Uiso 1 1 calc R . .
C36 C 0.7545(3) 0.4758(3) 0.5503(3) 0.0231(7) Uani 1 1 d . . .
H36 H 0.8081 0.4875 0.6096 0.028 Uiso 1 1 calc R . .
C37 C 0.4444(3) 0.3297(3) 0.4748(3) 0.0231(7) Uani 1 1 d . . .
H37A H 0.4093 0.2927 0.4084 0.028 Uiso 1 1 calc R . .
H37B H 0.3946 0.3735 0.4974 0.028 Uiso 1 1 calc R . .
C38 C 0.3413(3) 0.2052(3) 0.5896(3) 0.0321(8) Uani 1 1 d . . .
H38A H 0.2848 0.1707 0.5323 0.039 Uiso 1 1 calc R . .
H38B H 0.3154 0.2621 0.6221 0.039 Uiso 1 1 calc R . .
H38C H 0.3482 0.1531 0.6392 0.039 Uiso 1 1 calc R . .
C39 C 0.4949(3) 0.1635(3) 0.5053(3) 0.0307(8) Uani 1 1 d . . .
H39A H 0.5089 0.1161 0.5577 0.037 Uiso 1 1 calc R . .
H39B H 0.5668 0.1935 0.4748 0.037 Uiso 1 1 calc R . .
H39C H 0.4354 0.1234 0.4526 0.037 Uiso 1 1 calc R . .
Cl1 Cl 0.35450(7) -0.07418(6) 0.74491(7) 0.02641(17) Uani 1 1 d . . .
O3 O 0.4613(2) -0.0106(2) 0.7154(3) 0.0491(8) Uani 1 1 d . . .
O4 O 0.3739(3) -0.1536(3) 0.8080(3) 0.0792(13) Uani 1 1 d . . .
O5 O 0.2794(4) -0.1220(4) 0.6602(3) 0.0859(14) Uani 1 1 d . . .
O6 O 0.3012(3) -0.0105(3) 0.8021(4) 0.0840(14) Uani 1 1 d . . .
C99 C 1.1711(5) 0.7827(4) 0.4300(5) 0.0639(15) Uani 1 1 d . . .
H99A H 1.1930 0.7201 0.4030 0.077 Uiso 1 1 calc R . .
H99B H 1.1974 0.7930 0.5036 0.077 Uiso 1 1 calc R . .
Cl2 Cl 1.24187(12) 0.89166(12) 0.37113(12) 0.0706(4) Uani 1 1 d . . .
Cl3 Cl 1.02507(16) 0.7574(2) 0.41448(14) 0.1357(11) Uani 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'
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'
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'
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
_geom_angle_publ_flag
C11 Pd1 N1 82.06(11) . . ?
C11 Pd1 S2 94.39(9) . . ?
N1 Pd1 S2 172.20(8) . . ?
C11 Pd1 S1 163.14(9) . . ?
N1 Pd1 S1 113.00(8) . . ?
S2 Pd1 S1 71.56(3) . . ?
C21 Pd2 O1 170.89(11) . . ?
C21 Pd2 N2 82.47(11) . . ?
O1 Pd2 N2 93.01(9) . . ?
C21 Pd2 S1 93.72(9) . . ?
O1 Pd2 S1 91.83(6) . . ?
N2 Pd2 S1 171.19(8) . . ?
C31 Pd3 N3 81.92(12) . . ?
C31 Pd3 O2 176.91(10) . . ?
N3 Pd3 O2 96.79(9) . . ?
C31 Pd3 S2 102.26(10) . . ?
N3 Pd3 S2 171.41(8) . . ?
O2 Pd3 S2 79.40(6) . . ?
C1 S1 Pd2 110.77(10) . . ?
C1 S1 Pd1 88.60(10) . . ?
Pd2 S1 Pd1 157.91(4) . . ?
C1 S2 Pd1 93.42(10) . . ?
C1 S2 Pd3 94.72(10) . . ?
Pd1 S2 Pd3 122.64(3) . . ?
C3 O1 Pd2 135.1(2) . . ?
C5 O2 Pd3 125.85(19) . . ?
C18 N1 C19 109.3(3) . . ?
C18 N1 C17 109.6(3) . . ?
C19 N1 C17 108.8(3) . . ?
C18 N1 Pd1 110.9(2) . . ?
C19 N1 Pd1 112.16(19) . . ?
C17 N1 Pd1 105.97(19) . . ?
C28 N2 C29 108.8(3) . . ?
C28 N2 C27 110.6(3) . . ?
C29 N2 C27 109.8(3) . . ?
C28 N2 Pd2 111.4(2) . . ?
C29 N2 Pd2 111.51(19) . . ?
C27 N2 Pd2 104.81(18) . . ?
C38 N3 C39 109.1(3) . . ?
C38 N3 C37 109.6(3) . . ?
C39 N3 C37 110.1(3) . . ?
C38 N3 Pd3 111.4(2) . . ?
C39 N3 Pd3 111.3(2) . . ?
C37 N3 Pd3 105.17(19) . . ?
C2 C1 S1 130.9(2) . . ?
C2 C1 S2 122.6(2) . . ?
S1 C1 S2 106.35(16) . . ?
C1 C2 C3 124.9(3) . . ?
C1 C2 C5 116.0(2) . . ?
C3 C2 C5 119.0(2) . . ?
O1 C3 C2 124.6(3) . . ?
O1 C3 C4 115.0(3) . . ?
C2 C3 C4 120.3(3) . . ?
O2 C5 C2 122.0(3) . . ?
O2 C5 C6 116.7(3) . . ?
C2 C5 C6 121.1(3) . . ?
C16 C11 C12 119.7(3) . . ?
C16 C11 Pd1 126.1(2) . . ?
C12 C11 Pd1 114.0(2) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 C17 124.0(3) . . ?
C11 C12 C17 116.1(3) . . ?
C12 C13 C14 120.1(3) . . ?
C15 C14 C13 120.1(3) . . ?
C14 C15 C16 120.2(3) . . ?
C11 C16 C15 120.0(3) . . ?
N1 C17 C12 108.6(3) . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 Pd2 127.0(2) . . ?
C22 C21 Pd2 113.7(2) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 C27 124.2(3) . . ?
C21 C22 C27 115.6(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 119.7(3) . . ?
C24 C25 C26 120.0(3) . . ?
C21 C26 C25 120.8(3) . . ?
C22 C27 N2 108.2(3) . . ?
C36 C31 C32 118.8(3) . . ?
C36 C31 Pd3 127.0(3) . . ?
C32 C31 Pd3 113.9(2) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 C37 123.8(3) . . ?
C31 C32 C37 115.5(3) . . ?
C32 C33 C34 119.6(3) . . ?
C35 C34 C33 120.4(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C31 120.4(3) . . ?
C32 C37 N3 107.6(3) . . ?
O5 Cl1 O4 108.9(3) . . ?
O5 Cl1 O6 109.2(3) . . ?
O4 Cl1 O6 106.9(3) . . ?
O5 Cl1 O3 111.0(2) . . ?
O4 Cl1 O3 110.8(2) . . ?
O6 Cl1 O3 109.8(2) . . ?
Cl3 C99 Cl2 114.0(3) . . ?
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 C11 1.981(3) . ?
Pd1 N1 2.112(3) . ?
Pd1 S2 2.2873(8) . ?
Pd1 S1 2.4798(8) . ?
Pd2 C21 1.971(3) . ?
Pd2 O1 2.101(2) . ?
Pd2 N2 2.110(3) . ?
Pd2 S1 2.2342(8) . ?
Pd3 C31 1.971(3) . ?
Pd3 N3 2.097(3) . ?
Pd3 O2 2.181(2) . ?
Pd3 S2 2.3068(8) . ?
S1 C1 1.711(3) . ?
S2 C1 1.776(3) . ?
O1 C3 1.250(4) . ?
O2 C5 1.234(4) . ?
N1 C18 1.487(4) . ?
N1 C19 1.488(4) . ?
N1 C17 1.499(4) . ?
N2 C28 1.473(4) . ?
N2 C29 1.488(4) . ?
N2 C27 1.500(4) . ?
N3 C38 1.477(4) . ?
N3 C39 1.483(4) . ?
N3 C37 1.508(4) . ?
C1 C2 1.391(4) . ?
C2 C3 1.445(4) . ?
C2 C5 1.493(4) . ?
C3 C4 1.505(4) . ?
C5 C6 1.504(4) . ?
C11 C16 1.393(4) . ?
C11 C12 1.400(4) . ?
C12 C13 1.392(4) . ?
C12 C17 1.500(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.396(4) . ?
C21 C26 1.384(4) . ?
C21 C22 1.402(4) . ?
C22 C23 1.392(4) . ?
C22 C27 1.500(5) . ?
C23 C24 1.383(5) . ?
C24 C25 1.387(5) . ?
C25 C26 1.395(4) . ?
C31 C36 1.395(4) . ?
C31 C32 1.404(5) . ?
C32 C33 1.390(5) . ?
C32 C37 1.497(4) . ?
C33 C34 1.394(5) . ?
C34 C35 1.378(5) . ?
C35 C36 1.393(5) . ?
Cl1 O5 1.391(4) . ?
Cl1 O4 1.413(3) . ?
Cl1 O6 1.416(3) . ?
Cl1 O3 1.430(3) . ?
C99 Cl3 1.693(6) . ?
C99 Cl2 1.711(5) . ?
