#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/28/4342823.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_4342823
loop_
_publ_author_name
'Weisser, Fritz'
'Plebst, Sebastian'
'Hohloch, Stephan'
'van der Meer, Margarethe'
'Manck, Sinja'
'Führer, Felix'
'Radtke, Vanessa'
'Leichnitz, Daniel'
'Sarkar, Biprajit'
_publ_section_title
;
 Tuning ligand effects and probing the inner-workings of bond activation
 steps: generation of ruthenium complexes with tailor-made properties.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4621
_journal_page_last               4635
_journal_paper_doi               10.1021/ic502807d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C37 H38 F12 N10 O P2 Ru'
_chemical_formula_weight         1029.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.782(4)
_cell_length_b                   17.532(5)
_cell_length_c                   33.900(9)
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      1.20
_cell_volume                     8191(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24101
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+31.0263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                4835
_reflns_number_total             8311
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic502807d_si_003.cif
_cod_data_source_block           sar420m
_cod_depositor_comments
'Adding full bibliography for 4342820--4342823.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4342823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.13195(3) 0.05533(3) 0.595069(13) 0.01786(13) Uani 1 1 d .
P1 P 0.57872(11) 0.15741(10) 0.50498(5) 0.0256(4) Uani 1 1 d .
P2 P 0.37995(13) -0.09469(10) 0.75563(5) 0.0313(4) Uani 1 1 d .
F1 F 0.4764(3) 0.1558(2) 0.52756(12) 0.0373(10) Uani 1 1 d .
F6 F 0.5992(3) 0.0714(2) 0.51857(12) 0.0404(10) Uani 1 1 d .
F3 F 0.5577(3) 0.2428(2) 0.49175(12) 0.0394(10) Uani 1 1 d .
F4 F 0.6803(3) 0.1576(3) 0.48250(12) 0.0460(11) Uani 1 1 d .
F5 F 0.6293(3) 0.1876(3) 0.54402(12) 0.0489(11) Uani 1 1 d .
F11 F 0.4417(3) -0.1375(3) 0.72195(12) 0.0528(12) Uani 1 1 d .
F8 F 0.2991(3) -0.1590(3) 0.75285(13) 0.0514(12) Uani 1 1 d .
F10 F 0.4628(3) -0.0311(2) 0.75818(12) 0.0463(11) Uani 1 1 d .
F9 F 0.3257(4) -0.0469(3) 0.72278(13) 0.0606(13) Uani 1 1 d .
F2 F 0.5271(3) 0.1269(3) 0.46606(12) 0.0470(11) Uani 1 1 d .
F7 F 0.3206(3) -0.0518(3) 0.78901(12) 0.0530(12) Uani 1 1 d .
F12 F 0.4349(4) -0.1427(3) 0.78859(13) 0.0605(13) Uani 1 1 d .
N52 N 0.4237(3) 0.0008(3) 0.61224(15) 0.0226(11) Uani 1 1 d .
N1 N 0.0923(3) 0.0404(3) 0.65374(14) 0.0224(11) Uani 1 1 d .
N20 N 0.1064(3) -0.0599(3) 0.59217(15) 0.0225(10) Uani 1 1 d .
N51 N 0.3353(3) 0.0112(3) 0.62828(14) 0.0215(11) Uani 1 1 d .
N41 N 0.1355(4) 0.0962(3) 0.50519(14) 0.0220(11) Uani 1 1 d .
N42 N 0.2052(3) 0.1020(3) 0.47762(14) 0.0202(11) Uani 1 1 d .
N40 N 0.1793(3) 0.0713(3) 0.53767(14) 0.0194(11) Uani 1 1 d .
N50 N 0.2795(3) 0.0337(3) 0.59894(13) 0.0183(10) Uani 1 1 d .
N10 N 0.1548(3) 0.1657(3) 0.61466(14) 0.0223(11) Uani 1 1 d .
N30 N -0.0149(3) 0.0705(3) 0.58803(13) 0.0205(11) Uani 1 1 d .
C52 C 0.5046(4) -0.0223(4) 0.6377(2) 0.0276(14) Uani 1 1 d .
H54A H 0.5490 -0.0535 0.6225 0.033 Uiso 1 1 calc R
H54B H 0.4795 -0.0535 0.6590 0.033 Uiso 1 1 calc R
C21 C 0.0934(4) -0.0913(4) 0.62812(18) 0.0227(13) Uani 1 1 d .
O100 O 0.5164(5) -0.2986(3) 0.72854(16) 0.0568(15) Uani 1 1 d .
H100 H 0.4880 -0.2595 0.7351 0.085 Uiso 1 1 calc R
C11 C 0.1615(4) 0.1701(3) 0.65479(18) 0.0227(13) Uani 1 1 d .
C42 C 0.1755(4) 0.1280(4) 0.43843(17) 0.0259(14) Uani 1 1 d .
H61A H 0.1282 0.1685 0.4416 0.031 Uiso 1 1 calc R
H61B H 0.1434 0.0861 0.4251 0.031 Uiso 1 1 calc R
C55 C 0.6628(5) 0.0915(5) 0.7068(2) 0.0382(18) Uani 1 1 d .
H58 H 0.6971 0.0833 0.7301 0.046 Uiso 1 1 calc R
C56 C 0.6672(5) 0.1615(5) 0.6890(2) 0.0421(19) Uani 1 1 d .
H59 H 0.7020 0.2011 0.7006 0.051 Uiso 1 1 calc R
C22 C 0.0708(5) -0.1686(4) 0.6317(2) 0.0303(15) Uani 1 1 d .
H22 H 0.0593 -0.1899 0.6564 0.036 Uiso 1 1 calc R
C50 C 0.3314(4) 0.0387(3) 0.56479(17) 0.0209(13) Uani 1 1 d .
C40 C 0.2766(4) 0.0625(3) 0.53047(16) 0.0185(12) Uani 1 1 d .
C53 C 0.5598(4) 0.0441(3) 0.65508(18) 0.0220(13) Uani 1 1 d .
C43 C 0.2559(4) 0.1568(4) 0.41240(17) 0.0233(13) Uani 1 1 d .
C41 C 0.2935(4) 0.0813(3) 0.49180(17) 0.0217(13) Uani 1 1 d .
H50 H 0.3522 0.0801 0.4783 0.026 Uiso 1 1 calc R
C12 C 0.1743(4) 0.2382(4) 0.67358(18) 0.0269(14) Uani 1 1 d .
H32 H 0.1782 0.2398 0.7010 0.032 Uiso 1 1 calc R
C10 C 0.1538(4) 0.0944(3) 0.67643(18) 0.0254(14) Uani 1 1 d .
H30A H 0.2180 0.0728 0.6799 0.030 Uiso 1 1 calc R
H30B H 0.1258 0.1026 0.7023 0.030 Uiso 1 1 calc R
C30 C -0.0127(4) 0.0609(4) 0.65960(17) 0.0236(13) Uani 1 1 d .
H10A H -0.0425 0.0236 0.6769 0.028 Uiso 1 1 calc R
H10B H -0.0167 0.1103 0.6724 0.028 Uiso 1 1 calc R
C51 C 0.4245(4) 0.0168(3) 0.57356(18) 0.0222(13) Uani 1 1 d .
H53 H 0.4769 0.0138 0.5564 0.027 Uiso 1 1 calc R
C33 C -0.2159(5) 0.0731(4) 0.5854(2) 0.0359(17) Uani 1 1 d .
H13 H -0.2833 0.0744 0.5844 0.043 Uiso 1 1 calc R
C44 C 0.3264(5) 0.2069(4) 0.42631(19) 0.0310(15) Uani 1 1 d .
H67 H 0.3266 0.2214 0.4527 0.037 Uiso 1 1 calc R
C31 C -0.0676(4) 0.0636(3) 0.62156(17) 0.0227(13) Uani 1 1 d .
C15 C 0.1621(4) 0.2303(3) 0.59352(19) 0.0225(13) Uani 1 1 d .
H35 H 0.1577 0.2278 0.5662 0.027 Uiso 1 1 calc R
C45 C 0.3964(5) 0.2353(4) 0.4007(2) 0.0366(17) Uani 1 1 d .
H66 H 0.4454 0.2667 0.4103 0.044 Uiso 1 1 calc R
C24 C 0.0819(5) -0.1804(4) 0.5621(2) 0.0316(16) Uani 1 1 d .
H24 H 0.0803 -0.2101 0.5394 0.038 Uiso 1 1 calc R
C32 C -0.1683(4) 0.0632(4) 0.62127(19) 0.0296(15) Uani 1 1 d .
H12 H -0.2032 0.0564 0.6445 0.036 Uiso 1 1 calc R
C20 C 0.1131(5) -0.0410(3) 0.66322(18) 0.0260(14) Uani 1 1 d .
H20A H 0.0728 -0.0570 0.6852 0.031 Uiso 1 1 calc R
H20B H 0.1804 -0.0462 0.6711 0.031 Uiso 1 1 calc R
C34 C -0.1625(5) 0.0809(4) 0.55136(19) 0.0321(16) Uani 1 1 d .
H14 H -0.1936 0.0868 0.5272 0.038 Uiso 1 1 calc R
C58 C 0.5663(5) 0.1147(4) 0.6368(2) 0.0310(15) Uani 1 1 d .
H56 H 0.5348 0.1233 0.6130 0.037 Uiso 1 1 calc R
C48 C 0.2538(5) 0.1389(4) 0.37239(17) 0.0275(14) Uani 1 1 d .
H63 H 0.2065 0.1060 0.3627 0.033 Uiso 1 1 calc R
C47 C 0.3217(5) 0.1698(4) 0.3470(2) 0.0329(16) Uani 1 1 d .
H64 H 0.3190 0.1585 0.3202 0.039 Uiso 1 1 calc R
C46 C 0.3937(5) 0.2175(4) 0.3613(2) 0.0364(17) Uani 1 1 d .
H65 H 0.4401 0.2374 0.3442 0.044 Uiso 1 1 calc R
C57 C 0.6201(5) 0.1726(4) 0.6542(2) 0.0367(17) Uani 1 1 d .
H57 H 0.6240 0.2199 0.6418 0.044 Uiso 1 1 calc R
C14 C 0.1758(5) 0.3002(4) 0.6114(2) 0.0317(15) Uani 1 1 d .
H34 H 0.1812 0.3441 0.5961 0.038 Uiso 1 1 calc R
C54 C 0.6084(4) 0.0326(4) 0.69083(19) 0.0310(15) Uani 1 1 d .
H60 H 0.6042 -0.0141 0.7038 0.037 Uiso 1 1 calc R
C25 C 0.1002(4) -0.1038(4) 0.55962(18) 0.0243(14) Uani 1 1 d .
H25 H 0.1086 -0.0815 0.5349 0.029 Uiso 1 1 calc R
C35 C -0.0622(4) 0.0800(4) 0.55340(18) 0.0260(14) Uani 1 1 d .
H15 H -0.0263 0.0861 0.5304 0.031 Uiso 1 1 calc R
C23 C 0.0657(5) -0.2130(4) 0.5984(2) 0.0346(16) Uani 1 1 d .
H23 H 0.0514 -0.2647 0.6003 0.041 Uiso 1 1 calc R
C13 C 0.1815(5) 0.3048(4) 0.6518(2) 0.0311(15) Uani 1 1 d .
H33 H 0.1899 0.3516 0.6643 0.037 Uiso 1 1 calc R
C100 C 0.5801(6) -0.3216(6) 0.7593(3) 0.066(3) Uani 1 1 d .
H10C H 0.6304 -0.2842 0.7625 0.098 Uiso 1 1 calc R
H10D H 0.6086 -0.3699 0.7528 0.098 Uiso 1 1 calc R
H10E H 0.5443 -0.3262 0.7835 0.098 Uiso 1 1 calc R
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'
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'
Ru Ru -1.2594 0.8363 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N20 Ru1 N30 87.31(18)
N20 Ru1 N10 164.0(2)
N30 Ru1 N10 93.78(19)
N20 Ru1 N40 98.18(19)
N30 Ru1 N40 100.58(18)
N10 Ru1 N40 97.29(19)
N20 Ru1 N50 89.49(18)
N30 Ru1 N50 175.68(18)
N10 Ru1 N50 90.09(18)
N40 Ru1 N50 77.00(18)
N20 Ru1 N1 82.93(19)
N30 Ru1 N1 82.45(18)
N10 Ru1 N1 81.41(19)
N40 Ru1 N1 176.80(19)
N50 Ru1 N1 100.04(18)
F5 P1 F3 90.1(2)
F5 P1 F2 179.4(3)
F3 P1 F2 90.0(2)
F5 P1 F4 90.7(2)
F3 P1 F4 91.3(2)
F2 P1 F4 89.8(2)
F5 P1 F6 89.8(2)
F3 P1 F6 179.5(2)
F2 P1 F6 90.1(2)
F4 P1 F6 89.1(2)
F5 P1 F1 89.6(2)
F3 P1 F1 89.5(2)
F2 P1 F1 89.8(2)
F4 P1 F1 179.1(3)
F6 P1 F1 90.1(2)
F9 P2 F7 90.4(3)
F9 P2 F8 90.1(3)
F7 P2 F8 91.0(2)
F9 P2 F12 179.8(3)
F7 P2 F12 89.7(3)
F8 P2 F12 90.0(3)
F9 P2 F10 90.4(3)
F7 P2 F10 90.0(2)
F8 P2 F10 178.9(3)
F12 P2 F10 89.5(2)
F9 P2 F11 89.9(3)
F7 P2 F11 179.1(3)
F8 P2 F11 89.9(2)
F12 P2 F11 90.0(3)
F10 P2 F11 89.2(2)
C51 N52 N51 112.0(5)
C51 N52 C52 128.8(5)
N51 N52 C52 119.2(5)
C10 N1 C20 112.9(5)
C10 N1 C30 109.2(5)
C20 N1 C30 112.6(5)
C10 N1 Ru1 105.4(4)
C20 N1 Ru1 106.0(3)
C30 N1 Ru1 110.4(3)
C25 N20 C21 119.9(5)
C25 N20 Ru1 127.7(4)
C21 N20 Ru1 112.4(4)
N50 N51 N52 105.3(4)
N40 N41 N42 106.0(4)
N41 N42 C41 112.0(5)
N41 N42 C42 117.0(5)
C41 N42 C42 131.0(5)
N41 N40 C40 109.5(5)
N41 N40 Ru1 132.8(4)
C40 N40 Ru1 117.4(4)
N51 N50 C50 110.7(5)
N51 N50 Ru1 132.5(4)
C50 N50 Ru1 116.7(4)
C15 N10 C11 118.5(5)
C15 N10 Ru1 128.9(4)
C11 N10 Ru1 112.5(4)
C35 N30 C31 118.7(5)
C35 N30 Ru1 126.2(4)
C31 N30 Ru1 114.8(4)
N52 C52 C53 113.6(5)
N20 C21 C22 120.3(6)
N20 C21 C20 116.8(5)
C22 C21 C20 122.7(6)
C12 C11 N10 121.6(6)
C12 C11 C10 123.2(5)
N10 C11 C10 115.2(5)
N42 C42 C43 115.6(5)
C56 C55 C54 121.3(7)
C57 C56 C55 119.3(7)
C23 C22 C21 119.3(6)
N50 C50 C51 106.8(5)
N50 C50 C40 115.3(5)
C51 C50 C40 137.9(6)
C41 C40 N40 108.0(5)
C41 C40 C50 138.5(5)
N40 C40 C50 113.5(5)
C58 C53 C54 119.0(6)
C58 C53 C52 123.1(6)
C54 C53 C52 117.9(6)
C48 C43 C44 119.1(6)
C48 C43 C42 118.7(6)
C44 C43 C42 121.8(6)
N42 C41 C40 104.5(5)
C11 C12 C13 119.9(6)
N1 C10 C11 110.3(5)
C31 C30 N1 112.4(5)
N52 C51 C50 105.2(5)
C34 C33 C32 119.6(6)
C45 C44 C43 119.9(6)
N30 C31 C32 122.1(6)
N30 C31 C30 117.0(5)
C32 C31 C30 120.8(5)
N10 C15 C14 121.7(6)
C46 C45 C44 120.6(6)
C25 C24 C23 119.6(6)
C31 C32 C33 118.4(6)
N1 C20 C21 110.9(5)
C33 C34 C35 119.4(6)
C53 C58 C57 119.8(6)
C47 C48 C43 120.3(6)
C48 C47 C46 120.2(6)
C45 C46 C47 119.8(6)
C56 C57 C58 121.2(7)
C13 C14 C15 119.8(6)
C55 C54 C53 119.3(6)
N20 C25 C24 121.4(6)
N30 C35 C34 121.7(6)
C22 C23 C24 119.5(6)
C14 C13 C12 118.5(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru1 N20 2.053(5)
Ru1 N30 2.055(5)
Ru1 N10 2.069(5)
Ru1 N40 2.072(5)
Ru1 N50 2.072(5)
Ru1 N1 2.079(5)
P1 F5 1.586(4)
P1 F3 1.589(4)
P1 F2 1.592(4)
P1 F4 1.594(4)
P1 F6 1.601(4)
P1 F1 1.605(4)
P2 F9 1.581(5)
P2 F7 1.586(4)
P2 F8 1.588(4)
P2 F12 1.591(4)
P2 F10 1.599(4)
P2 F11 1.610(4)
N52 C51 1.341(7)
N52 N51 1.346(7)
N52 C52 1.467(7)
N1 C10 1.485(8)
N1 C20 1.490(7)
N1 C30 1.503(7)
N20 C25 1.348(8)
N20 C21 1.349(7)
N51 N50 1.318(6)
N41 N40 1.330(6)
N41 N42 1.345(6)
N42 C41 1.357(7)
N42 C42 1.463(7)
N40 C40 1.372(7)
N50 C50 1.364(7)
N10 C15 1.344(7)
N10 C11 1.366(7)
N30 C35 1.353(7)
N30 C31 1.355(7)
C52 C53 1.510(8)
C21 C22 1.397(9)
C21 C20 1.506(9)
O100 C100 1.423(9)
C11 C12 1.364(8)
C11 C10 1.521(8)
C42 C43 1.504(8)
C55 C56 1.369(11)
C55 C54 1.388(10)
C56 C57 1.361(10)
C22 C23 1.374(9)
C50 C51 1.372(8)
C50 C40 1.448(8)
C40 C41 1.371(8)
C53 C58 1.388(9)
C53 C54 1.399(9)
C43 C48 1.392(8)
C43 C44 1.392(9)
C12 C13 1.385(9)
C30 C31 1.496(8)
C33 C34 1.374(9)
C33 C32 1.394(9)
C44 C45 1.391(9)
C31 C32 1.387(8)
C15 C14 1.380(9)
C45 C46 1.372(10)
C24 C25 1.369(9)
C24 C23 1.374(9)
C34 C35 1.385(8)
C58 C57 1.388(9)
C48 C47 1.383(9)
C47 C46 1.386(10)
C14 C13 1.375(9)
