#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/88/4068803.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_4068803
loop_
_publ_author_name
'Tanabe, Yoshiaki'
'Kanao, Keiichiro'
'Miyake, Yoshihiro'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Remarkable Effect of Halogens on Catalytic Activities of Thiolato-Bridged
 Diruthenium Complexes in Propargylic Substitution Reactions
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1138
_journal_paper_doi               10.1021/om8011079
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C32 H40 I2 Ru2 S2 '
_chemical_formula_sum            'C32 H40 I2 Ru2 S2'
_chemical_formula_weight         944.74
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.5732(4)
_cell_length_b                   14.4347(5)
_cell_length_c                   14.0403(3)
_cell_measurement_reflns_used    31116
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.9
_cell_volume                     3358.85(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_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            31581
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.883
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.00
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3978
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo² + 1.0160σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                2647
_reflns_number_total             3982
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om8011079_si_001.cif
_cod_data_source_block           '_3c.I'
_cod_original_formula_sum        'C32 H40 I2 Ru2 S2 '
_cod_database_code               4068803
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-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
I(1) I 0.44478(2) 0.2500 0.44688(2) 0.03817(10) Uani 1.00 2 d S
I(2) I 0.52486(3) 0.2500 0.94596(2) 0.04801(12) Uani 1.00 2 d S
Ru(1) Ru 0.58358(2) 0.2500 0.56524(3) 0.02576(11) Uani 1.00 2 d S
Ru(2) Ru 0.60657(2) 0.2500 0.37633(3) 0.02483(11) Uani 1.00 2 d S
S(1) S 0.60565(5) 0.38077(7) 0.47325(6) 0.0308(2) Uani 1.00 1 d .
C(1) C 0.52305(19) 0.2996(2) 0.6936(2) 0.0307(9) Uani 1.00 1 d .
C(2) C 0.6044(2) 0.3296(3) 0.6984(2) 0.0372(11) Uani 1.00 1 d .
C(3) C 0.6543(3) 0.2500 0.6984(3) 0.0450(19) Uani 1.00 2 d S
C(4) C 0.4499(2) 0.3606(3) 0.6973(2) 0.0458(13) Uani 1.00 1 d .
C(5) C 0.6309(2) 0.4279(3) 0.7107(2) 0.0636(16) Uani 1.00 1 d .
C(6) C 0.7450(2) 0.250000(10) 0.7164(4) 0.082(2) Uani 1.00 2 d S
C(7) C 0.57905(18) 0.2993(2) 0.2328(2) 0.0283(9) Uani 1.00 1 d .
C(8) C 0.6584(2) 0.3298(3) 0.2559(2) 0.0337(11) Uani 1.00 1 d .
C(9) C 0.7072(2) 0.2500 0.2735(3) 0.0367(16) Uani 1.00 2 d S
C(10) C 0.51044(19) 0.3607(3) 0.2051(2) 0.0410(12) Uani 1.00 1 d .
C(11) C 0.6880(2) 0.4267(3) 0.2530(2) 0.0546(14) Uani 1.00 1 d .
C(12) C 0.7969(2) 0.250000(10) 0.2886(3) 0.056(2) Uani 1.00 2 d S
C(13) C 0.7013(2) 0.4359(3) 0.4871(2) 0.0328(11) Uani 1.00 1 d .
C(14) C 0.7027(2) 0.5308(3) 0.4824(2) 0.0438(12) Uani 1.00 1 d .
C(15) C 0.7747(3) 0.5781(3) 0.4859(2) 0.0566(15) Uani 1.00 1 d .
C(16) C 0.8470(2) 0.5295(4) 0.4953(2) 0.0518(15) Uani 1.00 1 d .
C(17) C 0.8458(2) 0.4340(3) 0.5026(2) 0.0459(14) Uani 1.00 1 d .
C(18) C 0.7731(2) 0.3875(3) 0.4991(2) 0.0394(12) Uani 1.00 1 d .
H(1) H 0.4662 0.4237 0.6990 0.055 Uiso 1.00 1 c R
H(2) H 0.4195 0.3466 0.7528 0.055 Uiso 1.00 1 c R
H(3) H 0.4176 0.3501 0.6424 0.055 Uiso 1.00 1 c R
H(4) H 0.6882 0.4305 0.7126 0.076 Uiso 1.00 1 c R
H(5) H 0.6096 0.4518 0.7686 0.076 Uiso 1.00 1 c R
H(6) H 0.6118 0.4640 0.6588 0.076 Uiso 1.00 1 c R
H(7) H 0.7637 0.1880 0.7206 0.099 Uiso 0.50 1 c R
H(8) H 0.7561 0.2814 0.7744 0.099 Uiso 0.50 1 c R
H(9) H 0.7716 0.2806 0.6654 0.099 Uiso 0.50 1 c R
H(10) H 0.4650 0.3239 0.1888 0.049 Uiso 1.00 1 c R
H(11) H 0.5257 0.3974 0.1519 0.049 Uiso 1.00 1 c R
H(12) H 0.4970 0.4000 0.2571 0.049 Uiso 1.00 1 c R
H(13) H 0.6448 0.4669 0.2368 0.065 Uiso 1.00 1 c R
H(14) H 0.7295 0.4319 0.2065 0.065 Uiso 1.00 1 c R
H(15) H 0.7088 0.4433 0.3137 0.065 Uiso 1.00 1 c R
H(16) H 0.8158 0.3120 0.2918 0.067 Uiso 0.50 1 c R
H(17) H 0.8225 0.2191 0.2370 0.067 Uiso 0.50 1 c R
H(18) H 0.8092 0.2189 0.3464 0.067 Uiso 0.50 1 c R
H(19) H 0.6536 0.5642 0.4768 0.053 Uiso 1.00 1 c R
H(20) H 0.7752 0.6438 0.4818 0.068 Uiso 1.00 1 c R
H(21) H 0.8969 0.5619 0.4967 0.062 Uiso 1.00 1 c R
H(22) H 0.8947 0.4006 0.5099 0.055 Uiso 1.00 1 c R
H(23) H 0.7720 0.3220 0.5050 0.047 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ru(1) I(1) Ru(2) 56.120(13) yes . .
I(1) Ru(1) Ru(2) 62.330(12) yes . .
I(1) Ru(1) S(1) 78.55(2) yes . .
I(1) Ru(1) S(1) 78.55(2) yes . 3_555
I(1) Ru(1) C(1) 96.36(8) yes . .
I(1) Ru(1) C(1) 96.36(8) yes . 3_555
I(1) Ru(1) C(2) 128.23(9) yes . .
I(1) Ru(1) C(2) 128.23(9) yes . 3_555
I(1) Ru(1) C(3) 157.95(12) yes . .
Ru(2) Ru(1) S(1) 54.94(2) yes . .
Ru(2) Ru(1) S(1) 54.94(2) yes . 3_555
Ru(2) Ru(1) C(1) 151.93(9) yes . .
Ru(2) Ru(1) C(1) 151.93(9) yes . 3_555
Ru(2) Ru(1) C(2) 144.19(10) yes . .
Ru(2) Ru(1) C(2) 144.19(10) yes . 3_555
Ru(2) Ru(1) C(3) 139.72(12) yes . .
S(1) Ru(1) S(1) 109.16(3) yes . 3_555
S(1) Ru(1) C(1) 105.40(10) yes . .
S(1) Ru(1) C(1) 143.13(10) yes . 3_555
S(1) Ru(1) C(2) 91.33(11) yes . .
S(1) Ru(1) C(2) 150.03(10) yes . 3_555
S(1) Ru(1) C(3) 112.86(6) yes . .
S(1) Ru(1) C(1) 143.13(10) yes 3_555 .
S(1) Ru(1) C(1) 105.40(10) yes 3_555 3_555
S(1) Ru(1) C(2) 150.03(10) yes 3_555 .
S(1) Ru(1) C(2) 91.33(11) yes 3_555 3_555
S(1) Ru(1) C(3) 112.86(6) yes 3_555 .
C(1) Ru(1) C(1) 38.28(14) yes . 3_555
C(1) Ru(1) C(2) 37.55(12) yes . .
C(1) Ru(1) C(2) 63.02(13) yes . 3_555
C(1) Ru(1) C(3) 62.94(14) yes . .
C(1) Ru(1) C(2) 63.02(13) yes 3_555 .
C(1) Ru(1) C(2) 37.55(12) yes 3_555 3_555
C(1) Ru(1) C(3) 62.94(14) yes 3_555 .
C(2) Ru(1) C(2) 62.29(15) yes . 3_555
C(2) Ru(1) C(3) 37.30(12) yes . .
C(2) Ru(1) C(3) 37.30(12) yes 3_555 .
I(1) Ru(2) Ru(1) 61.550(12) yes . .
I(1) Ru(2) S(1) 77.95(2) yes . .
I(1) Ru(2) S(1) 77.95(2) yes . 3_555
I(1) Ru(2) C(7) 97.11(7) yes . .
I(1) Ru(2) C(7) 97.11(7) yes . 3_555
I(1) Ru(2) C(8) 128.84(9) yes . .
I(1) Ru(2) C(8) 128.84(9) yes . 3_555
I(1) Ru(2) C(9) 159.37(12) yes . .
Ru(1) Ru(2) S(1) 54.57(2) yes . .
Ru(1) Ru(2) S(1) 54.57(2) yes . 3_555
Ru(1) Ru(2) C(7) 152.03(8) yes . .
Ru(1) Ru(2) C(7) 152.03(8) yes . 3_555
Ru(1) Ru(2) C(8) 144.04(10) yes . .
Ru(1) Ru(2) C(8) 144.04(10) yes . 3_555
Ru(1) Ru(2) C(9) 139.08(12) yes . .
S(1) Ru(2) S(1) 108.42(3) yes . 3_555
S(1) Ru(2) C(7) 105.90(9) yes . .
S(1) Ru(2) C(7) 143.31(9) yes . 3_555
S(1) Ru(2) C(8) 91.56(10) yes . .
S(1) Ru(2) C(8) 150.36(10) yes . 3_555
S(1) Ru(2) C(9) 112.82(6) yes . .
S(1) Ru(2) C(7) 143.31(9) yes 3_555 .
S(1) Ru(2) C(7) 105.90(9) yes 3_555 3_555
S(1) Ru(2) C(8) 150.36(10) yes 3_555 .
S(1) Ru(2) C(8) 91.56(10) yes 3_555 3_555
S(1) Ru(2) C(9) 112.82(6) yes 3_555 .
C(7) Ru(2) C(7) 37.99(13) yes . 3_555
C(7) Ru(2) C(8) 37.72(11) yes . .
C(7) Ru(2) C(8) 63.05(13) yes . 3_555
C(7) Ru(2) C(9) 63.50(14) yes . .
C(7) Ru(2) C(8) 63.05(13) yes 3_555 .
C(7) Ru(2) C(8) 37.72(11) yes 3_555 3_555
C(7) Ru(2) C(9) 63.50(14) yes 3_555 .
C(8) Ru(2) C(8) 62.52(15) yes . 3_555
C(8) Ru(2) C(9) 37.66(11) yes . .
C(8) Ru(2) C(9) 37.66(12) yes 3_555 .
Ru(1) S(1) Ru(2) 70.49(3) yes . .
Ru(1) S(1) C(13) 116.29(12) yes . .
Ru(2) S(1) C(13) 114.81(13) yes . .
Ru(1) C(1) C(1) 70.86(18) yes . 3_555
Ru(1) C(1) C(2) 72.71(18) yes . .
Ru(1) C(1) C(4) 126.4(2) yes . .
C(1) C(1) C(2) 107.8(3) yes 3_555 .
C(1) C(1) C(4) 126.0(3) yes 3_555 .
C(2) C(1) C(4) 126.0(3) yes . .
Ru(1) C(2) C(1) 69.74(19) yes . .
Ru(1) C(2) C(3) 70.8(2) yes . .
Ru(1) C(2) C(5) 129.3(2) yes . .
C(1) C(2) C(3) 107.9(3) yes . .
C(1) C(2) C(5) 125.1(3) yes . .
C(3) C(2) C(5) 126.8(3) yes . .
Ru(1) C(3) C(2) 71.9(2) yes . .
Ru(1) C(3) C(2) 71.9(2) yes . 3_555
Ru(1) C(3) C(6) 131.7(3) yes . .
C(2) C(3) C(2) 108.5(3) yes . 3_555
C(2) C(3) C(6) 125.2(2) yes . .
C(2) C(3) C(6) 125.2(2) yes 3_555 .
Ru(2) C(7) C(7) 71.01(17) yes . 3_555
Ru(2) C(7) C(8) 72.43(18) yes . .
Ru(2) C(7) C(10) 126.3(2) yes . .
C(7) C(7) C(8) 108.0(3) yes 3_555 .
C(7) C(7) C(10) 126.4(2) yes 3_555 .
C(8) C(7) C(10) 125.3(3) yes . .
Ru(2) C(8) C(7) 69.85(19) yes . .
Ru(2) C(8) C(9) 70.7(2) yes . .
Ru(2) C(8) C(11) 129.7(2) yes . .
C(7) C(8) C(9) 108.2(3) yes . .
C(7) C(8) C(11) 126.2(3) yes . .
C(9) C(8) C(11) 125.3(3) yes . .
Ru(2) C(9) C(8) 71.7(2) yes . .
Ru(2) C(9) C(8) 71.7(2) yes . 3_555
Ru(2) C(9) C(12) 131.0(3) yes . .
C(8) C(9) C(8) 107.5(3) yes . 3_555
C(8) C(9) C(12) 125.8(2) yes . .
C(8) C(9) C(12) 125.8(2) yes 3_555 .
S(1) C(13) C(14) 117.1(2) yes . .
S(1) C(13) C(18) 123.3(3) yes . .
C(14) C(13) C(18) 119.6(3) yes . .
C(13) C(14) C(15) 120.6(4) yes . .
C(14) C(15) C(16) 120.0(4) yes . .
C(15) C(16) C(17) 119.7(4) yes . .
C(16) C(17) C(18) 119.7(4) yes . .
C(13) C(18) C(17) 120.5(4) yes . .
C(1) C(4) H(1) 109.5 no . .
C(1) C(4) H(2) 109.5 no . .
C(1) C(4) H(3) 109.5 no . .
H(1) C(4) H(2) 109.5 no . .
H(1) C(4) H(3) 109.5 no . .
H(2) C(4) H(3) 109.5 no . .
C(2) C(5) H(4) 109.5 no . .
C(2) C(5) H(5) 109.5 no . .
C(2) C(5) H(6) 109.5 no . .
H(4) C(5) H(5) 109.5 no . .
H(4) C(5) H(6) 109.5 no . .
H(5) C(5) H(6) 109.5 no . .
C(3) C(6) H(7) 109.5 no . .
C(3) C(6) H(7) 109.5 no . 3_555
C(3) C(6) H(8) 109.5 no . .
C(3) C(6) H(8) 109.5 no . 3_555
C(3) C(6) H(9) 109.5 no . .
C(3) C(6) H(9) 109.5 no . 3_555
H(7) C(6) H(7) 141.1 no . 3_555
H(7) C(6) H(8) 109.5 no . .
H(7) C(6) H(8) 55.4 no . 3_555
H(7) C(6) H(9) 109.5 no . .
H(7) C(6) H(9) 57.1 no . 3_555
H(7) C(6) H(8) 55.4 no 3_555 .
H(7) C(6) H(8) 109.5 no 3_555 3_555
H(7) C(6) H(9) 57.1 no 3_555 .
H(7) C(6) H(9) 109.5 no 3_555 3_555
H(8) C(6) H(8) 57.1 no . 3_555
H(8) C(6) H(9) 109.5 no . .
H(8) C(6) H(9) 141.0 no . 3_555
H(8) C(6) H(9) 141.0 no 3_555 .
H(8) C(6) H(9) 109.5 no 3_555 3_555
H(9) C(6) H(9) 55.4 no . 3_555
C(7) C(10) H(10) 109.5 no . .
C(7) C(10) H(11) 109.5 no . .
C(7) C(10) H(12) 109.5 no . .
H(10) C(10) H(11) 109.5 no . .
H(10) C(10) H(12) 109.5 no . .
H(11) C(10) H(12) 109.5 no . .
C(8) C(11) H(13) 109.5 no . .
C(8) C(11) H(14) 109.5 no . .
C(8) C(11) H(15) 109.5 no . .
H(13) C(11) H(14) 109.5 no . .
H(13) C(11) H(15) 109.5 no . .
H(14) C(11) H(15) 109.5 no . .
C(9) C(12) H(16) 109.5 no . .
C(9) C(12) H(16) 109.5 no . 3_555
C(9) C(12) H(17) 109.5 no . .
C(9) C(12) H(17) 109.5 no . 3_555
C(9) C(12) H(18) 109.5 no . .
C(9) C(12) H(18) 109.5 no . 3_555
H(16) C(12) H(16) 141.1 no . 3_555
H(16) C(12) H(17) 109.5 no . .
H(16) C(12) H(17) 56.4 no . 3_555
H(16) C(12) H(18) 109.5 no . .
H(16) C(12) H(18) 56.1 no . 3_555
H(16) C(12) H(17) 56.4 no 3_555 .
H(16) C(12) H(17) 109.5 no 3_555 3_555
H(16) C(12) H(18) 56.1 no 3_555 .
H(16) C(12) H(18) 109.5 no 3_555 3_555
H(17) C(12) H(17) 56.1 no . 3_555
H(17) C(12) H(18) 109.5 no . .
H(17) C(12) H(18) 141.1 no . 3_555
H(17) C(12) H(18) 141.1 no 3_555 .
H(17) C(12) H(18) 109.5 no 3_555 3_555
H(18) C(12) H(18) 56.4 no . 3_555
C(13) C(14) H(19) 119.7 no . .
C(15) C(14) H(19) 119.7 no . .
C(14) C(15) H(20) 120.0 no . .
C(16) C(15) H(20) 120.0 no . .
C(15) C(16) H(21) 120.2 no . .
C(17) C(16) H(21) 120.2 no . .
C(16) C(17) H(22) 120.2 no . .
C(18) C(17) H(22) 120.2 no . .
C(13) C(18) H(23) 119.8 no . .
C(17) C(18) H(23) 119.8 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
I(1) Ru(1) 2.8378(4) yes .
I(1) Ru(2) 2.8585(4) yes .
Ru(1) Ru(2) 2.6796(5) yes .
Ru(1) S(1) 2.3163(9) yes .
Ru(1) S(1) 2.3163(9) yes 3_555
Ru(1) C(1) 2.183(3) yes .
Ru(1) C(1) 2.183(3) yes 3_555
Ru(1) C(2) 2.222(3) yes .
Ru(1) C(2) 2.222(3) yes 3_555
Ru(1) C(3) 2.207(4) yes .
Ru(2) S(1) 2.3270(9) yes .
Ru(2) S(1) 2.3270(9) yes 3_555
Ru(2) C(7) 2.185(3) yes .
Ru(2) C(7) 2.185(3) yes 3_555
Ru(2) C(8) 2.219(3) yes .
Ru(2) C(8) 2.219(3) yes 3_555
Ru(2) C(9) 2.206(4) yes .
S(1) C(13) 1.785(3) yes .
C(1) C(1) 1.431(5) yes 3_555
C(1) C(2) 1.418(4) yes .
C(1) C(4) 1.500(5) yes .
C(2) C(3) 1.416(5) yes .
C(2) C(5) 1.496(6) yes .
C(3) C(6) 1.523(6) yes .
C(7) C(7) 1.422(5) yes 3_555
C(7) C(8) 1.424(4) yes .
C(7) C(10) 1.494(4) yes .
C(8) C(9) 1.428(4) yes .
C(8) C(11) 1.483(6) yes .
C(9) C(12) 1.503(6) yes .
C(13) C(14) 1.371(6) yes .
C(13) C(18) 1.389(5) yes .
C(14) C(15) 1.375(6) yes .
C(15) C(16) 1.394(6) yes .
C(16) C(17) 1.383(7) yes .
C(17) C(18) 1.380(5) yes .
C(4) H(1) 0.950 no .
C(4) H(2) 0.950 no .
C(4) H(3) 0.950 no .
C(5) H(4) 0.950 no .
C(5) H(5) 0.950 no .
C(5) H(6) 0.950 no .
C(6) H(7) 0.950 no .
C(6) H(7) 0.950 no 3_555
C(6) H(8) 0.950 no .
C(6) H(8) 0.950 no 3_555
C(6) H(9) 0.950 no .
C(6) H(9) 0.950 no 3_555
C(10) H(10) 0.950 no .
C(10) H(11) 0.950 no .
C(10) H(12) 0.950 no .
C(11) H(13) 0.950 no .
C(11) H(14) 0.950 no .
C(11) H(15) 0.950 no .
C(12) H(16) 0.950 no .
C(12) H(16) 0.950 no 3_555
C(12) H(17) 0.950 no .
C(12) H(17) 0.950 no 3_555
C(12) H(18) 0.950 no .
C(12) H(18) 0.950 no 3_555
C(14) H(19) 0.950 no .
C(15) H(20) 0.950 no .
C(16) H(21) 0.950 no .
C(17) H(22) 0.950 no .
C(18) H(23) 0.950 no .
