#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321757.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_4321757
loop_
_publ_author_name
'Shinzi Kato'
'Nobuyuki Kitaoka'
'Osamu Niyomura'
'Yuka Kitoh'
'Takahiro Kanda'
'Masahiro Ebihara'
_publ_section_title
;
 Heavy Alkali Metal Arenedithiocarboxylates: A Facile Synthesis, Dimeric
 Structure, and Nonbonding Interaction between the Metals and Aromatic
 Ring Carbons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              496
_journal_page_last               506
_journal_paper_doi               10.1021/ic9808089
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C8 H7 Rb S2'
_chemical_formula_weight         252.73
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_creation_date             'Sat Jun 27 14:36:26 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.768(2)
_cell_length_b                   21.617(2)
_cell_length_c                   10.929(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      10.2
_cell_volume                     3961.5(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.04786
_diffrn_orient_matrix_UB_12      0.02207
_diffrn_orient_matrix_UB_13      -0.03280
_diffrn_orient_matrix_UB_21      0.01031
_diffrn_orient_matrix_UB_22      -0.03520
_diffrn_orient_matrix_UB_23      -0.05724
_diffrn_orient_matrix_UB_31      -0.03406
_diffrn_orient_matrix_UB_32      0.02035
_diffrn_orient_matrix_UB_33      -0.06341
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1267
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.4943
_diffrn_standards_decay_%        0.28
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.346
_exptl_absorpt_correction_T_max  1.177
_exptl_absorpt_correction_T_min  -0.695
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1984.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.0001(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   2.088
_refine_ls_goodness_of_fit_ref   1.468
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     54
_refine_ls_number_reflns         303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0000
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00010|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_gt          0.0000
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                0
_reflns_number_total             1267
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ic9808089_2.cif
_cod_data_source_block           4-tolCS2Rb
_cod_original_cell_volume        3961.3(8)
_cod_original_sg_symbol_H-M      'F d d d '
_cod_original_formula_sum        'C8 H7 Rb S2 '
_cod_database_code               4321757
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
-x,-y,-z
-x,1/4+y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/4+y,-z
x,1/2+y,1/2+z
x,3/4-y,3/4-z
1/4-x,1/2+y,3/4-z
1/4-x,3/4-y,1/2+z
-x,1/2-y,1/2-z
-x,3/4+y,3/4+z
1/4+x,1/2-y,3/4+z
1/4+x,3/4+y,1/2-z
1/2+x,y,1/2+z
1/2+x,1/4-y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/4-y,1/2+z
1/2-x,-y,1/2-z
1/2-x,1/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,1/4+y,1/2-z
1/2+x,1/2+y,z
1/2+x,3/4-y,1/4-z
3/4-x,1/2+y,1/4-z
3/4-x,3/4-y,z
1/2-x,1/2-y,-z
1/2-x,3/4+y,1/4+z
3/4+x,1/2-y,1/4+z
3/4+x,3/4+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb(1) Rb 0.0055(1) -0.1250 -0.1250 0.0867(7) Uani 1.00 d S . .
S(1) S -0.1242(3) -0.0218(1) 0.0123(3) 0.096(1) Uani 1.00 d . . .
C(1) C -0.1250 0.0134(8) -0.1250 0.069(6) Uani 1.00 d S . .
C(2) C -0.1250 0.0816(7) -0.1250 0.062(5) Uani 1.00 d S . .
C(3) C -0.1763(7) 0.1153(6) -0.055(1) 0.082(5) Uani 1.00 d . . .
C(4) C -0.1781(7) 0.1792(6) -0.056(1) 0.088(5) Uani 1.00 d . . .
C(5) C -0.1250 0.2128(7) -0.1250 0.071(6) Uani 1.00 d S . .
C(6) C -0.1250 0.2813(8) -0.1250 0.092(7) Uani 1.00 d S . .
H(1) H -0.2122 0.0946 -0.0028 0.0971 Uiso 1.00 calc . . .
H(2) H -0.2162 0.2010 -0.0085 0.1036 Uiso 1.00 calc . . .
H(3) H -0.1287 0.2977 -0.0432 0.1057 Uiso 0.50 calc P . .
H(4) H -0.0770 0.2977 -0.1609 0.1057 Uiso 0.50 calc P . .
H(5) H -0.1693 0.2977 -0.1708 0.1057 Uiso 0.50 calc P . .
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 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Rb Rb -0.939 2.968
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 5 -3
0 6 -2
1 5 -3
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rb(1) Rb(1) S(1) 51.03(7) 19_454 1_555 1_555 yes
Rb(1) Rb(1) S(1) 50.69(7) 19_454 1_555 28_445 yes
Rb(1) Rb(1) S(1) 50.69(7) 19_454 1_555 19_454 yes
Rb(1) Rb(1) S(1) 51.03(7) 19_454 1_555 10_544 yes
Rb(1) Rb(1) C(2) 124.75(5) 19_454 1_555 5_555 yes
Rb(1) Rb(1) C(2) 124.75(5) 19_454 1_555 14_544 yes
Rb(1) Rb(1) C(3) 145.4(2) 19_454 1_555 5_555 yes
Rb(1) Rb(1) C(3) 145.4(2) 19_454 1_555 14_544 yes
S(1) Rb(1) S(1) 80.13(9) 1_555 1_555 28_445 yes
S(1) Rb(1) S(1) 51.29(10) 1_555 1_555 19_454 yes
S(1) Rb(1) S(1) 102.1(1) 1_555 1_555 10_544 yes
S(1) Rb(1) C(2) 81.3(2) 1_555 1_555 5_555 yes
S(1) Rb(1) C(2) 150.2(2) 1_555 1_555 14_544 yes
S(1) Rb(1) C(3) 103.5(2) 1_555 1_555 5_555 yes
S(1) Rb(1) C(3) 143.3(2) 1_555 1_555 14_544 yes
S(1) Rb(1) S(1) 101.4(1) 28_445 1_555 19_454 yes
S(1) Rb(1) S(1) 51.29(10) 28_445 1_555 10_544 yes
S(1) Rb(1) C(2) 101.4(2) 28_445 1_555 5_555 yes
S(1) Rb(1) C(2) 121.7(2) 28_445 1_555 14_544 yes
S(1) Rb(1) C(3) 108.5(2) 28_445 1_555 5_555 yes
S(1) Rb(1) C(3) 136.6(2) 28_445 1_555 14_544 yes
S(1) Rb(1) S(1) 80.13(9) 19_454 1_555 10_544 yes
S(1) Rb(1) C(2) 121.7(2) 19_454 1_555 5_555 yes
S(1) Rb(1) C(2) 101.4(2) 19_454 1_555 14_544 yes
S(1) Rb(1) C(3) 136.6(2) 19_454 1_555 5_555 yes
S(1) Rb(1) C(3) 108.5(2) 19_454 1_555 14_544 yes
S(1) Rb(1) C(2) 150.2(2) 10_544 1_555 5_555 yes
S(1) Rb(1) C(2) 81.3(2) 10_544 1_555 14_544 yes
S(1) Rb(1) C(3) 143.3(2) 10_544 1_555 5_555 yes
S(1) Rb(1) C(3) 103.5(2) 10_544 1_555 14_544 yes
C(2) Rb(1) C(2) 110.5(1) 5_555 1_555 14_544 yes
C(2) Rb(1) C(3) 22.5(2) 5_555 1_555 5_555 yes
C(2) Rb(1) C(3) 89.2(2) 5_555 1_555 14_544 yes
C(2) Rb(1) C(3) 89.2(2) 14_544 1_555 5_555 yes
C(2) Rb(1) C(3) 22.5(2) 14_544 1_555 14_544 yes
C(3) Rb(1) C(3) 69.2(4) 5_555 1_555 14_544 yes
Rb(1) S(1) Rb(1) 78.27(8) 1_555 1_555 19_454 yes
Rb(1) S(1) C(1) 84.8(4) 1_555 1_555 1_555 yes
Rb(1) S(1) C(1) 84.3(4) 19_454 1_555 1_555 yes
S(1) C(1) S(1) 126(1) 1_555 1_555 19_454 yes
S(1) C(1) C(2) 116.9(5) 1_555 1_555 1_555 yes
S(1) C(1) C(2) 116.9(5) 19_454 1_555 1_555 yes
Rb(1) C(2) Rb(1) 149.0(5) 5_555 1_555 23_454 yes
Rb(1) C(2) C(1) 105.5(2) 5_555 1_555 1_555 yes
Rb(1) C(2) C(3) 77.2(5) 5_555 1_555 1_555 yes
Rb(1) C(2) C(3) 86.3(6) 5_555 1_555 19_454 yes
Rb(1) C(2) C(1) 105.5(2) 23_454 1_555 1_555 yes
Rb(1) C(2) C(3) 86.3(6) 23_454 1_555 1_555 yes
Rb(1) C(2) C(3) 77.2(5) 23_454 1_555 19_454 yes
C(1) C(2) C(3) 122.3(7) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 122.3(7) 1_555 1_555 19_454 yes
C(3) C(2) C(3) 115(1) 1_555 1_555 19_454 yes
Rb(1) C(3) C(2) 80.3(5) 5_555 1_555 1_555 yes
Rb(1) C(3) C(4) 88.0(8) 5_555 1_555 1_555 yes
Rb(1) C(3) H(1) 102.4(8) 5_555 1_555 1_555 no
C(2) C(3) C(4) 122(1) 1_555 1_555 1_555 yes
C(2) C(3) H(1) 119(1) 1_555 1_555 1_555 no
C(4) C(3) H(1) 117(1) 1_555 1_555 1_555 no
C(3) C(4) C(5) 121(1) 1_555 1_555 1_555 yes
C(3) C(4) H(2) 120(1) 1_555 1_555 1_555 no
C(5) C(4) H(2) 118(1) 1_555 1_555 1_555 no
C(4) C(5) C(4) 116(1) 1_555 1_555 19_454 yes
C(4) C(5) C(6) 121.9(8) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 121.9(8) 19_454 1_555 1_555 yes
C(5) C(6) H(3) 111.6(9) 1_555 1_555 1_555 no
C(5) C(6) H(3) 111.6(9) 1_555 1_555 19_454 no
C(5) C(6) H(4) 111.6(9) 1_555 1_555 1_555 no
C(5) C(6) H(4) 111.6(9) 1_555 1_555 19_454 no
C(5) C(6) H(5) 111.6(9) 1_555 1_555 1_555 no
C(5) C(6) H(5) 111.6(9) 1_555 1_555 19_454 no
H(3) C(6) H(3) 136(1) 1_555 1_555 19_454 no
H(3) C(6) H(4) 107(1) 1_555 1_555 1_555 no
H(3) C(6) H(4) 55.4(4) 1_555 1_555 19_454 no
H(3) C(6) H(5) 107(1) 1_555 1_555 1_555 no
H(3) C(6) H(5) 55.4(4) 1_555 1_555 19_454 no
H(3) C(6) H(4) 55.4(4) 19_454 1_555 1_555 no
H(3) C(6) H(4) 107(1) 19_454 1_555 19_454 no
H(3) C(6) H(5) 55.4(4) 19_454 1_555 1_555 no
H(3) C(6) H(5) 107(1) 19_454 1_555 19_454 no
H(4) C(6) H(4) 136(1) 1_555 1_555 19_454 no
H(4) C(6) H(5) 107(1) 1_555 1_555 1_555 no
H(4) C(6) H(5) 55.4(4) 1_555 1_555 19_454 no
H(4) C(6) H(5) 55.4(4) 19_454 1_555 1_555 no
H(4) C(6) H(5) 107(1) 19_454 1_555 19_454 no
H(5) C(6) H(5) 136(1) 1_555 1_555 19_454 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb(1) Rb(1) 4.376(3) 1_555 19_454 yes
Rb(1) S(1) 3.458(4) 1_555 1_555 yes
Rb(1) S(1) 3.475(4) 1_555 28_445 yes
Rb(1) S(1) 3.475(4) 1_555 19_454 yes
Rb(1) S(1) 3.458(4) 1_555 10_544 yes
Rb(1) C(2) 3.516(4) 1_555 5_555 yes
Rb(1) C(2) 3.516(4) 1_555 14_544 yes
Rb(1) C(3) 3.48(1) 1_555 5_555 yes
Rb(1) C(3) 3.48(1) 1_555 14_544 yes
S(1) C(1) 1.682(8) 1_555 1_555 yes
C(1) C(2) 1.47(2) 1_555 1_555 yes
C(2) C(3) 1.36(1) 1_555 1_555 yes
C(2) C(3) 1.36(1) 1_555 19_454 yes
C(3) C(4) 1.38(2) 1_555 1_555 yes
C(3) H(1) 0.941 1_555 1_555 no
C(4) C(5) 1.37(1) 1_555 1_555 yes
C(4) H(2) 0.950 1_555 1_555 no
C(5) C(6) 1.48(2) 1_555 1_555 yes
C(6) H(3) 0.964 1_555 1_555 no
C(6) H(3) 0.964 1_555 19_454 no
C(6) H(4) 0.964 1_555 1_555 no
C(6) H(4) 0.964 1_555 19_454 no
C(6) H(5) 0.964 1_555 1_555 no
C(6) H(5) 0.964 1_555 19_454 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Rb(1) S(1) 3.458(4) 1_555 1_555 ?
Rb(1) S(1) 3.475(4) 1_555 28_445 ?
Rb(1) S(1) 3.475(4) 1_555 19_454 ?
Rb(1) S(1) 3.458(4) 1_555 10_544 ?
Rb(1) C(2) 3.516(4) 1_555 5_555 ?
Rb(1) C(2) 3.516(4) 1_555 14_544 ?
Rb(1) C(3) 3.48(1) 1_555 5_555 ?
Rb(1) C(3) 3.48(1) 1_555 14_544 ?
Rb(1) S(1) 3.458(4) 1_555 1_555 ?
Rb(1) S(1) 3.458(4) 1_555 10_544 ?
Rb(1) S(1) 3.475(4) 1_555 19_454 ?
Rb(1) S(1) 3.475(4) 1_555 28_445 ?
Rb(1) C(3) 3.48(1) 1_555 5_555 ?
Rb(1) C(3) 3.48(1) 1_555 14_544 ?
Rb(1) C(2) 3.516(4) 1_555 5_555 ?
Rb(1) C(2) 3.516(4) 1_555 14_544 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb(1) Rb(1) S(1) C(1) 85.9(4) 1_555 19_454 1_555 1_555 yes
Rb(1) Rb(1) S(1) C(1) -85.2(4) 1_555 19_454 28_445 10_544 yes
Rb(1) Rb(1) S(1) C(1) -85.2(4) 1_555 19_454 19_454 1_555 yes
Rb(1) Rb(1) S(1) C(1) 85.9(4) 1_555 19_454 10_544 10_544 yes
Rb(1) Rb(1) C(2) C(1) -78.9(2) 1_555 19_454 30_445 30_445 yes
Rb(1) Rb(1) C(2) C(3) 43.6(8) 1_555 19_454 30_445 30_445 yes
Rb(1) Rb(1) C(2) C(3) 160.7(6) 1_555 19_454 30_445 32_445 yes
Rb(1) Rb(1) C(2) C(1) -78.9(2) 1_555 19_454 21_454 21_454 yes
Rb(1) Rb(1) C(2) C(3) 43.6(8) 1_555 19_454 21_454 21_454 yes
Rb(1) Rb(1) C(2) C(3) 160.7(6) 1_555 19_454 21_454 23_454 yes
Rb(1) Rb(1) C(3) C(2) -28.6(9) 1_555 19_454 32_445 30_445 yes
Rb(1) Rb(1) C(3) C(4) 95.1(8) 1_555 19_454 32_445 32_445 yes
Rb(1) Rb(1) C(3) C(2) -28.6(9) 1_555 19_454 23_454 21_454 yes
Rb(1) Rb(1) C(3) C(4) 95.1(8) 1_555 19_454 23_454 23_454 yes
Rb(1) S(1) Rb(1) S(1) 46.95(9) 1_555 1_555 19_454 28_445 yes
Rb(1) S(1) Rb(1) S(1) -67.3(1) 1_555 1_555 19_454 19_454 yes
Rb(1) S(1) Rb(1) S(1) 0.0 1_555 1_555 19_454 10_544 yes
Rb(1) S(1) Rb(1) C(2) 125.9(2) 1_555 1_555 19_454 30_445 yes
Rb(1) S(1) Rb(1) C(2) -111.1(1) 1_555 1_555 19_454 21_454 yes
Rb(1) S(1) Rb(1) C(3) 148.0(2) 1_555 1_555 19_454 32_445 yes
Rb(1) S(1) Rb(1) C(3) -133.1(3) 1_555 1_555 19_454 23_454 yes
Rb(1) S(1) C(1) S(1) 39.44(6) 1_555 1_555 1_555 19_454 yes
Rb(1) S(1) C(1) C(2) -140.56(6) 1_555 1_555 1_555 1_555 yes
Rb(1) S(1) Rb(1) S(1) -46.66(9) 1_555 28_445 19_454 1_555 yes
Rb(1) S(1) Rb(1) S(1) 0.0 1_555 28_445 19_454 19_454 yes
Rb(1) S(1) Rb(1) S(1) 66.7(1) 1_555 28_445 19_454 10_544 yes
Rb(1) S(1) Rb(1) C(2) -149.9(2) 1_555 28_445 19_454 30_445 yes
Rb(1) S(1) Rb(1) C(2) 93.6(3) 1_555 28_445 19_454 21_454 yes
Rb(1) S(1) Rb(1) C(3) -153.4(2) 1_555 28_445 19_454 32_445 yes
Rb(1) S(1) Rb(1) C(3) 133.3(3) 1_555 28_445 19_454 23_454 yes
Rb(1) S(1) C(1) S(1) -39.26(6) 1_555 28_445 10_544 10_544 yes
Rb(1) S(1) C(1) C(2) 140.74(6) 1_555 28_445 10_544 10_544 yes
Rb(1) S(1) Rb(1) S(1) 66.7(1) 1_555 19_454 19_454 1_555 yes
Rb(1) S(1) Rb(1) S(1) 0.0 1_555 19_454 19_454 28_445 yes
Rb(1) S(1) Rb(1) S(1) -46.66(9) 1_555 19_454 19_454 10_544 yes
Rb(1) S(1) Rb(1) C(2) 93.6(3) 1_555 19_454 19_454 30_445 yes
Rb(1) S(1) Rb(1) C(2) -149.9(2) 1_555 19_454 19_454 21_454 yes
Rb(1) S(1) Rb(1) C(3) 133.3(3) 1_555 19_454 19_454 32_445 yes
Rb(1) S(1) Rb(1) C(3) -153.4(2) 1_555 19_454 19_454 23_454 yes
Rb(1) S(1) C(1) S(1) -39.26(6) 1_555 19_454 1_555 1_555 yes
Rb(1) S(1) C(1) C(2) 140.74(6) 1_555 19_454 1_555 1_555 yes
Rb(1) S(1) Rb(1) S(1) 0.0 1_555 10_544 19_454 1_555 yes
Rb(1) S(1) Rb(1) S(1) -67.3(1) 1_555 10_544 19_454 28_445 yes
Rb(1) S(1) Rb(1) S(1) 46.95(9) 1_555 10_544 19_454 19_454 yes
Rb(1) S(1) Rb(1) C(2) -111.1(1) 1_555 10_544 19_454 30_445 yes
Rb(1) S(1) Rb(1) C(2) 125.9(2) 1_555 10_544 19_454 21_454 yes
Rb(1) S(1) Rb(1) C(3) -133.1(3) 1_555 10_544 19_454 32_445 yes
Rb(1) S(1) Rb(1) C(3) 148.0(2) 1_555 10_544 19_454 23_454 yes
Rb(1) S(1) C(1) S(1) 39.44(6) 1_555 10_544 10_544 28_445 yes
Rb(1) S(1) C(1) C(2) -140.56(6) 1_555 10_544 10_544 10_544 yes
Rb(1) C(2) Rb(1) S(1) 129.42(7) 1_555 5_555 3_555 3_555 yes
Rb(1) C(2) Rb(1) S(1) 30.3(3) 1_555 5_555 3_555 12_545 yes
Rb(1) C(2) Rb(1) C(2) -78.9(2) 1_555 5_555 3_555 16_545 yes
Rb(1) C(2) Rb(1) C(3) -59.6(7) 1_555 5_555 3_555 7_555 yes
Rb(1) C(2) Rb(1) C(3) -86.2(2) 1_555 5_555 3_555 16_545 yes
Rb(1) C(2) C(1) S(1) -35.8(2) 1_555 5_555 5_555 5_555 yes
Rb(1) C(2) C(1) S(1) 144.2(2) 1_555 5_555 5_555 7_555 yes
Rb(1) C(2) C(3) C(4) -81(1) 1_555 5_555 5_555 5_555 yes
Rb(1) C(2) C(3) C(4) 72(1) 1_555 5_555 7_555 7_555 yes
Rb(1) C(2) Rb(1) S(1) 129.42(7) 1_555 14_544 3_554 12_544 yes
Rb(1) C(2) Rb(1) S(1) 30.3(3) 1_555 14_544 3_554 3_554 yes
Rb(1) C(2) C(1) S(1) -35.8(2) 1_555 14_544 14_544 14_544 yes
Rb(1) C(2) C(1) S(1) 144.2(2) 1_555 14_544 14_544 16_544 yes
Rb(1) C(2) C(3) C(4) -81(1) 1_555 14_544 14_544 14_544 yes
Rb(1) C(2) C(3) C(4) 72(1) 1_555 14_544 16_544 16_544 yes
Rb(1) C(3) C(2) C(1) -100.4(3) 1_555 5_555 5_555 5_555 yes
Rb(1) C(3) C(2) C(3) 79.6(3) 1_555 5_555 5_555 7_555 yes
Rb(1) C(3) C(4) C(5) -73(1) 1_555 5_555 5_555 5_555 yes
Rb(1) C(3) C(2) C(1) -100.4(3) 1_555 14_544 14_544 14_544 yes
Rb(1) C(3) C(2) C(3) 79.6(3) 1_555 14_544 14_544 16_544 yes
Rb(1) C(3) C(4) C(5) -73(1) 1_555 14_544 14_544 14_544 yes
S(1) Rb(1) Rb(1) S(1) -112.2(1) 1_555 1_555 19_454 28_445 yes
S(1) Rb(1) Rb(1) S(1) 67.8(1) 1_555 1_555 19_454 19_454 yes
S(1) Rb(1) Rb(1) S(1) -180.0 1_555 1_555 19_454 10_544 yes
S(1) Rb(1) Rb(1) C(2) -75.0(3) 1_555 1_555 19_454 30_445 yes
S(1) Rb(1) Rb(1) C(2) 105.0(3) 1_555 1_555 19_454 21_454 yes
S(1) Rb(1) Rb(1) C(3) -62.2(4) 1_555 1_555 19_454 32_445 yes
S(1) Rb(1) Rb(1) C(3) 117.8(4) 1_555 1_555 19_454 23_454 yes
S(1) Rb(1) S(1) Rb(1) 46.95(9) 1_555 1_555 28_445 19_454 yes
S(1) Rb(1) S(1) C(1) 132.8(4) 1_555 1_555 28_445 10_544 yes
S(1) Rb(1) S(1) Rb(1) -67.3(1) 1_555 1_555 19_454 19_454 yes
S(1) Rb(1) S(1) C(1) 18.5(3) 1_555 1_555 19_454 1_555 yes
S(1) Rb(1) S(1) Rb(1) 0.0 1_555 1_555 10_544 19_454 yes
S(1) Rb(1) S(1) C(1) -85.2(4) 1_555 1_555 10_544 10_544 yes
S(1) Rb(1) C(2) C(1) -50.58(7) 1_555 1_555 5_555 5_555 yes
S(1) Rb(1) C(2) C(3) -171.0(7) 1_555 1_555 5_555 5_555 yes
S(1) Rb(1) C(2) C(3) 71.9(7) 1_555 1_555 5_555 7_555 yes
S(1) Rb(1) C(2) C(1) -149.7(3) 1_555 1_555 14_544 14_544 yes
S(1) Rb(1) C(2) C(3) 89.9(6) 1_555 1_555 14_544 14_544 yes
S(1) Rb(1) C(2) C(3) -27.2(9) 1_555 1_555 14_544 16_544 yes
S(1) Rb(1) C(3) C(2) 9.2(8) 1_555 1_555 5_555 5_555 yes
S(1) Rb(1) C(3) C(4) 132.9(7) 1_555 1_555 5_555 5_555 yes
S(1) Rb(1) C(3) C(2) -123.8(6) 1_555 1_555 14_544 14_544 yes
S(1) Rb(1) C(3) C(4) -0.1(9) 1_555 1_555 14_544 14_544 yes
S(1) Rb(1) Rb(1) S(1) 112.2(1) 1_555 19_454 1_555 28_445 yes
S(1) Rb(1) Rb(1) S(1) -67.8(1) 1_555 19_454 1_555 19_454 yes
S(1) Rb(1) Rb(1) S(1) 180.0 1_555 19_454 1_555 10_544 yes
S(1) Rb(1) Rb(1) C(2) 37.1(3) 1_555 19_454 1_555 5_555 yes
S(1) Rb(1) Rb(1) C(2) -142.9(3) 1_555 19_454 1_555 14_544 yes
S(1) Rb(1) Rb(1) C(3) 50.0(4) 1_555 19_454 1_555 5_555 yes
S(1) Rb(1) Rb(1) C(3) -130.0(4) 1_555 19_454 1_555 14_544 yes
S(1) Rb(1) S(1) Rb(1) -46.66(9) 1_555 19_454 28_445 1_555 yes
S(1) Rb(1) S(1) C(1) -131.9(4) 1_555 19_454 28_445 10_544 yes
S(1) Rb(1) S(1) Rb(1) 66.7(1) 1_555 19_454 19_454 1_555 yes
S(1) Rb(1) S(1) C(1) -18.5(3) 1_555 19_454 19_454 1_555 yes
S(1) Rb(1) S(1) Rb(1) 0.0 1_555 19_454 10_544 1_555 yes
S(1) Rb(1) S(1) C(1) 85.9(4) 1_555 19_454 10_544 10_544 yes
S(1) Rb(1) C(2) C(1) -128.61(7) 1_555 19_454 30_445 30_445 yes
S(1) Rb(1) C(2) C(3) -6.1(7) 1_555 19_454 30_445 30_445 yes
S(1) Rb(1) C(2) C(3) 111.0(7) 1_555 19_454 30_445 32_445 yes
S(1) Rb(1) C(2) C(1) -17.46(10) 1_555 19_454 21_454 21_454 yes
S(1) Rb(1) C(2) C(3) 105.1(7) 1_555 19_454 21_454 21_454 yes
S(1) Rb(1) C(2) C(3) -137.8(7) 1_555 19_454 21_454 23_454 yes
S(1) Rb(1) C(3) C(2) -74.7(7) 1_555 19_454 32_445 30_445 yes
S(1) Rb(1) C(3) C(4) 48.9(7) 1_555 19_454 32_445 32_445 yes
S(1) Rb(1) C(3) C(2) 56.2(8) 1_555 19_454 23_454 21_454 yes
S(1) Rb(1) C(3) C(4) 179.9(6) 1_555 19_454 23_454 23_454 yes
S(1) C(1) C(2) C(3) -48.7(6) 1_555 1_555 1_555 1_555 yes
S(1) C(1) C(2) C(3) 131.3(6) 1_555 1_555 1_555 19_454 yes
C(1) S(1) Rb(1) C(2) 124.9(3) 1_555 1_555 1_555 5_555 yes
C(1) S(1) Rb(1) C(2) 8.4(4) 1_555 1_555 1_555 14_544 yes
C(1) S(1) Rb(1) C(3) 121.4(4) 1_555 1_555 1_555 5_555 yes
C(1) S(1) Rb(1) C(3) 48.1(5) 1_555 1_555 1_555 14_544 yes
C(1) S(1) Rb(1) C(2) -148.2(4) 1_555 1_555 19_454 30_445 yes
C(1) S(1) Rb(1) C(2) -25.3(4) 1_555 1_555 19_454 21_454 yes
C(1) S(1) Rb(1) C(3) -126.1(4) 1_555 1_555 19_454 32_445 yes
C(1) S(1) Rb(1) C(3) -47.2(4) 1_555 1_555 19_454 23_454 yes
C(1) S(1) Rb(1) C(2) -25.3(4) 1_555 19_454 1_555 5_555 yes
C(1) S(1) Rb(1) C(2) -148.2(4) 1_555 19_454 1_555 14_544 yes
C(1) S(1) Rb(1) C(3) -47.2(4) 1_555 19_454 1_555 5_555 yes
C(1) S(1) Rb(1) C(3) -126.1(4) 1_555 19_454 1_555 14_544 yes
C(1) S(1) Rb(1) C(2) 8.4(4) 1_555 19_454 19_454 30_445 yes
C(1) S(1) Rb(1) C(2) 124.9(3) 1_555 19_454 19_454 21_454 yes
C(1) S(1) Rb(1) C(3) 48.1(5) 1_555 19_454 19_454 32_445 yes
C(1) S(1) Rb(1) C(3) 121.4(4) 1_555 19_454 19_454 23_454 yes
C(1) C(2) Rb(1) C(2) -101.1(2) 1_555 1_555 5_555 2_555 yes
C(1) C(2) Rb(1) C(3) -120.4(7) 1_555 1_555 5_555 1_555 yes
C(1) C(2) Rb(1) C(3) -93.8(2) 1_555 1_555 5_555 2_555 yes
C(1) C(2) Rb(1) C(2) -101.1(2) 1_555 1_555 23_454 2_554 yes
C(1) C(2) Rb(1) C(3) -120.4(7) 1_555 1_555 23_454 19_454 yes
C(1) C(2) Rb(1) C(3) -93.8(2) 1_555 1_555 23_454 20_454 yes
C(1) C(2) C(3) C(4) -178.3(9) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -178.3(9) 1_555 1_555 19_454 19_454 yes
C(2) Rb(1) Rb(1) C(2) -142.1(6) 1_555 5_555 7_555 3_555 yes
C(2) Rb(1) Rb(1) C(2) 37.9(6) 1_555 5_555 7_555 4_555 yes
C(2) Rb(1) Rb(1) C(3) -154.9(5) 1_555 5_555 7_555 3_555 yes
C(2) Rb(1) Rb(1) C(3) 25.1(5) 1_555 5_555 7_555 4_555 yes
C(2) Rb(1) C(2) Rb(1) 78.9(2) 1_555 5_555 2_555 24_455 yes
C(2) Rb(1) C(2) C(3) 19.3(6) 1_555 5_555 2_555 2_555 yes
C(2) Rb(1) C(2) C(3) 136.4(8) 1_555 5_555 2_555 20_455 yes
C(2) Rb(1) C(3) C(4) -123(1) 1_555 5_555 1_555 1_555 yes
C(2) Rb(1) C(3) C(4) 74.3(8) 1_555 5_555 2_555 2_555 yes
C(2) Rb(1) Rb(1) C(2) -142.1(6) 1_555 23_454 21_454 3_454 yes
C(2) Rb(1) Rb(1) C(2) 37.9(6) 1_555 23_454 21_454 4_455 yes
C(2) Rb(1) Rb(1) C(3) -154.9(5) 1_555 23_454 21_454 17_454 yes
C(2) Rb(1) Rb(1) C(3) 25.1(5) 1_555 23_454 21_454 18_454 yes
C(2) Rb(1) C(2) Rb(1) 78.9(2) 1_555 23_454 2_554 5_554 yes
C(2) Rb(1) C(2) C(3) 19.3(6) 1_555 23_454 2_554 20_454 yes
C(2) Rb(1) C(2) C(3) 136.4(8) 1_555 23_454 2_554 2_554 yes
C(2) Rb(1) C(3) C(4) -123(1) 1_555 23_454 19_454 19_454 yes
C(2) Rb(1) C(3) C(4) 74.3(8) 1_555 23_454 20_454 20_454 yes
C(2) C(3) Rb(1) C(3) -151.4(9) 1_555 1_555 5_555 2_555 yes
C(2) C(3) C(4) C(5) -3(1) 1_555 1_555 1_555 1_555 yes
C(2) C(3) Rb(1) C(3) -151.4(9) 1_555 19_454 23_454 20_454 yes
C(2) C(3) C(4) C(5) -3(1) 1_555 19_454 19_454 1_555 yes
C(3) Rb(1) Rb(1) C(3) -167.8(8) 1_555 5_555 7_555 3_555 yes
C(3) Rb(1) Rb(1) C(3) 12.2(8) 1_555 5_555 7_555 4_555 yes
C(3) Rb(1) C(3) C(4) 84.9(8) 1_555 5_555 2_555 2_555 yes
C(3) C(2) C(3) C(4) 1.7(9) 1_555 1_555 19_454 19_454 yes
C(3) C(4) C(5) C(4) 1.6(9) 1_555 1_555 1_555 19_454 yes
C(3) C(4) C(5) C(6) -178.4(9) 1_555 1_555 1_555 1_555 yes
