#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305470.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_4305470
loop_
_publ_author_name
'Angel B. Rivas'
'José M. Gascón'
'Fernando J. Lahoz'
'Ana I. Balana'
'Alvaro J. Pardey'
'Luis A. Oro'
'Jesús J. Pérez-Torrente'
_publ_contact_author_address
;
  Dr. Fernando J. Lahoz
  Departamento de Química Inorgánica - I.C.M.A.
  Facultad de Ciencias
  Universidad de Zaragoza - C.S.I.C.
  50009 Zaragoza, Spain
;
_publ_contact_author_email       lahoz@unizar.es
_publ_contact_author_fax         '+34 976 761187'
_publ_contact_author_name        'Dr. Fernando J. Lahoz'
_publ_contact_author_phone       '+34 976 761147'
_publ_section_title
;
Synthesis, Structural Characterization, and Ligand Replacement Reactions
of gem-Dithiolato-Bridged Rhodium and Iridium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6090
_journal_page_last               6104
_journal_paper_doi               10.1021/ic800464p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C21 H32 Rh2 S2'
_chemical_formula_sum            'C21 H32 Rh2 S2'
_chemical_formula_weight         554.41
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.7250(10)
_cell_angle_beta                 92.1170(10)
_cell_angle_gamma                108.5870(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5580(5)
_cell_length_b                   9.9802(6)
_cell_length_c                   15.1423(9)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      2.243
_cell_volume                     1012.90(11)
_computing_cell_refinement       'SAINT+ v. 6.22 (Bruker AXS, 2001)'
_computing_data_collection       'SMART v. 5.625 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT+ v. 6.22 (Bruker AXS, 2001)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_details
; 
 Full data completeness has been obtained considering the 2theta=50 
 degrees standard IUCr criterion. Addtional partial data, to a maximum
 2theta value of 56.57 degrees, has been measured to complete an overall
 0.939 fraction.
;
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12332
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         'no decay'
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.5423
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction. Bruker-AXS 
  within SAINT+ package, v. 6.22 (2001).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.336
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0160
_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)+(0.0186P)²+0.4895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                4539
_reflns_number_total             4718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800464p-file002_3.cif
_cod_data_source_block           compound_6
_cod_database_code               4305470
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
Rh2 Rh 0.586219(16) 0.470622(13) 0.220877(8) 0.01233(4) Uani 1 1 d . . .
Rh1 Rh 0.771932(16) 0.791290(13) 0.291451(8) 0.01165(4) Uani 1 1 d . . .
S1 S 0.44222(5) 0.65595(4) 0.25685(3) 0.01436(8) Uani 1 1 d . . .
S2 S 0.69643(5) 0.62716(4) 0.38057(3) 0.01352(8) Uani 1 1 d . . .
C14 C 0.5832(2) 0.41729(19) 0.07252(11) 0.0180(3) Uani 1 1 d . . .
H14 H 0.590(3) 0.505(2) 0.0626(13) 0.014(5) Uiso 1 1 d . . .
C13 C 0.4108(2) 0.32890(19) 0.08806(11) 0.0175(3) Uani 1 1 d . . .
H13 H 0.306(3) 0.362(2) 0.0859(13) 0.014(5) Uiso 1 1 d . . .
C12 C 0.3576(2) 0.16549(19) 0.07911(12) 0.0191(3) Uani 1 1 d . . .
H12B H 0.311(3) 0.104(3) 0.0157(16) 0.028(6) Uiso 1 1 d . . .
H12A H 0.250(3) 0.140(3) 0.1121(16) 0.029(6) Uiso 1 1 d . . .
C11 C 0.5198(2) 0.13368(19) 0.12295(12) 0.0187(3) Uani 1 1 d . . .
H11A H 0.473(3) 0.048(3) 0.1397(15) 0.027(5) Uiso 1 1 d . . .
H11B H 0.604(3) 0.110(2) 0.0759(14) 0.015(5) Uiso 1 1 d . . .
C10 C 0.6364(2) 0.26684(19) 0.21000(11) 0.0176(3) Uani 1 1 d . . .
H10 H 0.615(3) 0.257(2) 0.2687(14) 0.018(5) Uiso 1 1 d . . .
C9 C 0.8051(2) 0.37608(19) 0.20784(12) 0.0178(3) Uani 1 1 d . . .
H9 H 0.890(3) 0.428(2) 0.2632(14) 0.017(5) Uiso 1 1 d . . .
C16 C 0.8882(3) 0.3822(2) 0.11910(13) 0.0230(4) Uani 1 1 d . . .
H16A H 0.988(3) 0.478(3) 0.1346(15) 0.025(5) Uiso 1 1 d . . .
H16B H 0.954(3) 0.310(2) 0.0978(15) 0.025(5) Uiso 1 1 d . . .
C15 C 0.7410(3) 0.3597(2) 0.03736(12) 0.0222(3) Uani 1 1 d . . .
H15B H 0.683(3) 0.252(2) -0.0040(14) 0.016(5) Uiso 1 1 d . . .
H15A H 0.802(3) 0.415(2) -0.0025(15) 0.022(5) Uiso 1 1 d . . .
C5 C 0.7902(2) 0.84702(19) 0.16638(11) 0.0172(3) Uani 1 1 d . . .
H5 H 0.675(3) 0.788(2) 0.1252(14) 0.018(5) Uiso 1 1 d . . .
C6 C 0.7918(2) 0.97340(18) 0.24189(11) 0.0168(3) Uani 1 1 d . . .
H6 H 0.676(3) 0.989(2) 0.2483(13) 0.016(5) Uiso 1 1 d . . .
C7 C 0.9676(2) 1.11234(19) 0.29027(12) 0.0187(3) Uani 1 1 d . . .
H7B H 1.054(3) 1.123(2) 0.2455(14) 0.018(5) Uiso 1 1 d . . .
H7A H 0.931(3) 1.196(2) 0.3075(15) 0.025(5) Uiso 1 1 d . . .
C8 C 1.0679(2) 1.10250(19) 0.37699(12) 0.0195(3) Uani 1 1 d . . .
H8A H 1.023(3) 1.148(2) 0.4328(15) 0.022(5) Uiso 1 1 d . . .
H8B H 1.200(3) 1.163(3) 0.3902(15) 0.030(6) Uiso 1 1 d . . .
C1 C 1.0438(2) 0.94224(18) 0.36897(11) 0.0160(3) Uani 1 1 d . . .
H1 H 1.053(3) 0.930(2) 0.4287(14) 0.018(5) Uiso 1 1 d . . .
C2 C 1.0682(2) 0.83309(19) 0.29024(11) 0.0165(3) Uani 1 1 d . . .
H2 H 1.088(3) 0.750(2) 0.2994(13) 0.015(5) Uiso 1 1 d . . .
C3 C 1.1309(2) 0.8651(2) 0.20231(12) 0.0201(3) Uani 1 1 d . . .
H3A H 1.217(3) 0.811(2) 0.1764(15) 0.026(5) Uiso 1 1 d . . .
H3B H 1.209(3) 0.978(2) 0.2201(14) 0.021(5) Uiso 1 1 d . . .
C4 C 0.9624(2) 0.8228(2) 0.12604(12) 0.0202(3) Uani 1 1 d . . .
H4A H 0.921(3) 0.715(2) 0.0871(14) 0.021(5) Uiso 1 1 d . . .
H4B H 1.003(3) 0.878(2) 0.0825(14) 0.018(5) Uiso 1 1 d . . .
C17 C 0.4677(2) 0.66108(18) 0.38074(11) 0.0146(3) Uani 1 1 d . . .
C18 C 0.4796(2) 0.81413(18) 0.45350(11) 0.0163(3) Uani 1 1 d . . .
H18A H 0.607(3) 0.881(2) 0.4723(15) 0.023(5) Uiso 1 1 d . . .
H18B H 0.411(3) 0.858(2) 0.4244(15) 0.022(5) Uiso 1 1 d . . .
C19 C 0.3816(2) 0.7749(2) 0.53304(12) 0.0221(3) Uani 1 1 d . . .
H19A H 0.464(3) 0.756(2) 0.5742(15) 0.028(6) Uiso 1 1 d . . .
H19B H 0.345(3) 0.853(3) 0.5704(16) 0.027(6) Uiso 1 1 d . . .
C20 C 0.2177(3) 0.6276(2) 0.47968(14) 0.0243(4) Uani 1 1 d . . .
H20A H 0.118(3) 0.647(3) 0.4494(16) 0.031(6) Uiso 1 1 d . . .
H20B H 0.164(3) 0.571(3) 0.5193(16) 0.034(6) Uiso 1 1 d . . .
C21 C 0.3071(2) 0.5406(2) 0.40326(13) 0.0202(3) Uani 1 1 d . . .
H21A H 0.220(3) 0.472(3) 0.3499(16) 0.026(5) Uiso 1 1 d . . .
H21B H 0.359(3) 0.484(2) 0.4294(15) 0.025(5) Uiso 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
C14 Rh2 C9 82.37(6) . . ?
C14 Rh2 C13 38.19(6) . . ?
C9 Rh2 C13 98.81(6) . . ?
C14 Rh2 C10 89.62(6) . . ?
C9 Rh2 C10 38.16(6) . . ?
C13 Rh2 C10 81.87(6) . . ?
C14 Rh2 S2 153.75(5) . . ?
C9 Rh2 S2 95.20(4) . . ?
C13 Rh2 S2 163.74(5) . . ?
C10 Rh2 S2 104.61(4) . . ?
C14 Rh2 S1 101.65(5) . . ?
C9 Rh2 S1 159.05(5) . . ?
C13 Rh2 S1 96.70(5) . . ?
C10 Rh2 S1 159.93(5) . . ?
S2 Rh2 S1 72.017(13) . . ?
C14 Rh2 Rh1 101.98(5) . . ?
C9 Rh2 Rh1 106.17(5) . . ?
C13 Rh2 Rh1 128.87(5) . . ?
C10 Rh2 Rh1 141.11(5) . . ?
S2 Rh2 Rh1 53.425(10) . . ?
S1 Rh2 Rh1 52.901(11) . . ?
C5 Rh1 C1 98.65(6) . . ?
C5 Rh1 C6 38.20(6) . . ?
C1 Rh1 C6 82.08(6) . . ?
C5 Rh1 C2 82.80(6) . . ?
C1 Rh1 C2 38.06(6) . . ?
C6 Rh1 C2 90.43(6) . . ?
C5 Rh1 S1 95.69(5) . . ?
C1 Rh1 S1 160.44(4) . . ?
C6 Rh1 S1 101.52(4) . . ?
C2 Rh1 S1 158.71(5) . . ?
C5 Rh1 S2 155.82(5) . . ?
C1 Rh1 S2 99.25(4) . . ?
C6 Rh1 S2 161.94(5) . . ?
C2 Rh1 S2 101.74(4) . . ?
S1 Rh1 S2 71.420(13) . . ?
C5 Rh1 Rh2 103.32(5) . . ?
C1 Rh1 Rh2 134.93(4) . . ?
C6 Rh1 Rh2 136.36(4) . . ?
C2 Rh1 Rh2 106.82(5) . . ?
S1 Rh1 Rh2 52.700(10) . . ?
S2 Rh1 Rh2 52.537(10) . . ?
C17 S1 Rh2 86.86(5) . . ?
C17 S1 Rh1 84.66(5) . . ?
Rh2 S1 Rh1 74.399(12) . . ?
C17 S2 Rh2 86.83(5) . . ?
C17 S2 Rh1 84.02(5) . . ?
Rh2 S2 Rh1 74.038(12) . . ?
C13 C14 C15 124.90(15) . . ?
C13 C14 Rh2 71.20(9) . . ?
C15 C14 Rh2 112.92(11) . . ?
C13 C14 H14 118.3(12) . . ?
C15 C14 H14 113.4(12) . . ?
Rh2 C14 H14 104.6(12) . . ?
C14 C13 C12 125.38(15) . . ?
C14 C13 Rh2 70.60(9) . . ?
C12 C13 Rh2 109.73(11) . . ?
C14 C13 H13 117.5(12) . . ?
C12 C13 H13 114.5(11) . . ?
Rh2 C13 H13 106.2(11) . . ?
C13 C12 C11 112.32(14) . . ?
C13 C12 H12B 109.0(14) . . ?
C11 C12 H12B 113.9(13) . . ?
C13 C12 H12A 108.8(13) . . ?
C11 C12 H12A 107.8(13) . . ?
H12B C12 H12A 104.6(18) . . ?
C10 C11 C12 111.84(13) . . ?
C10 C11 H11A 108.9(13) . . ?
C12 C11 H11A 110.6(13) . . ?
C10 C11 H11B 109.2(11) . . ?
C12 C11 H11B 110.5(11) . . ?
H11A C11 H11B 105.6(17) . . ?
C9 C10 C11 123.43(15) . . ?
C9 C10 Rh2 70.72(9) . . ?
C11 C10 Rh2 112.67(11) . . ?
C9 C10 H10 117.1(12) . . ?
C11 C10 H10 116.3(12) . . ?
Rh2 C10 H10 103.6(12) . . ?
C10 C9 C16 124.62(15) . . ?
C10 C9 Rh2 71.12(9) . . ?
C16 C9 Rh2 109.61(11) . . ?
C10 C9 H9 117.4(12) . . ?
C16 C9 H9 115.0(13) . . ?
Rh2 C9 H9 106.7(12) . . ?
C9 C16 C15 113.14(14) . . ?
C9 C16 H16A 108.1(13) . . ?
C15 C16 H16A 110.4(13) . . ?
C9 C16 H16B 112.3(12) . . ?
C15 C16 H16B 109.8(12) . . ?
H16A C16 H16B 102.6(18) . . ?
C14 C15 C16 112.26(14) . . ?
C14 C15 H15B 108.4(11) . . ?
C16 C15 H15B 112.0(11) . . ?
C14 C15 H15A 107.6(12) . . ?
C16 C15 H15A 109.8(12) . . ?
H15B C15 H15A 106.5(16) . . ?
C6 C5 C4 125.41(15) . . ?
C6 C5 Rh1 71.24(9) . . ?
C4 C5 Rh1 108.74(11) . . ?
C6 C5 H5 117.2(12) . . ?
C4 C5 H5 114.4(12) . . ?
Rh1 C5 H5 107.7(12) . . ?
C5 C6 C7 124.24(15) . . ?
C5 C6 Rh1 70.57(9) . . ?
C7 C6 Rh1 112.93(10) . . ?
C5 C6 H6 116.7(12) . . ?
C7 C6 H6 115.3(12) . . ?
Rh1 C6 H6 105.5(12) . . ?
C6 C7 C8 112.38(14) . . ?
C6 C7 H7B 108.8(12) . . ?
C8 C7 H7B 109.1(12) . . ?
C6 C7 H7A 107.9(13) . . ?
C8 C7 H7A 110.5(13) . . ?
H7B C7 H7A 108.2(18) . . ?
C1 C8 C7 113.34(13) . . ?
C1 C8 H8A 108.5(13) . . ?
C7 C8 H8A 110.5(13) . . ?
C1 C8 H8B 109.5(13) . . ?
C7 C8 H8B 111.7(13) . . ?
H8A C8 H8B 102.6(18) . . ?
C2 C1 C8 125.28(15) . . ?
C2 C1 Rh1 71.14(9) . . ?
C8 C1 Rh1 110.08(10) . . ?
C2 C1 H1 118.4(12) . . ?
C8 C1 H1 113.2(12) . . ?
Rh1 C1 H1 107.2(12) . . ?
C1 C2 C3 122.97(15) . . ?
C1 C2 Rh1 70.80(9) . . ?
C3 C2 Rh1 111.88(11) . . ?
C1 C2 H2 117.4(12) . . ?
C3 C2 H2 116.2(12) . . ?
Rh1 C2 H2 105.0(12) . . ?
C2 C3 C4 112.25(14) . . ?
C2 C3 H3A 110.3(12) . . ?
C4 C3 H3A 110.1(12) . . ?
C2 C3 H3B 109.7(11) . . ?
C4 C3 H3B 109.0(11) . . ?
H3A C3 H3B 105.4(17) . . ?
C5 C4 C3 113.22(14) . . ?
C5 C4 H4A 105.5(12) . . ?
C3 C4 H4A 110.7(12) . . ?
C5 C4 H4B 112.1(12) . . ?
C3 C4 H4B 109.3(11) . . ?
H4A C4 H4B 105.7(16) . . ?
C18 C17 C21 105.48(13) . . ?
C18 C17 S1 112.84(11) . . ?
C21 C17 S1 115.42(11) . . ?
C18 C17 S2 113.49(11) . . ?
C21 C17 S2 113.41(11) . . ?
S1 C17 S2 96.42(7) . . ?
C19 C18 C17 104.96(14) . . ?
C19 C18 H18A 114.9(13) . . ?
C17 C18 H18A 110.8(13) . . ?
C19 C18 H18B 109.7(13) . . ?
C17 C18 H18B 108.3(12) . . ?
H18A C18 H18B 108.1(18) . . ?
C18 C19 C20 102.76(14) . . ?
C18 C19 H19A 111.4(13) . . ?
C20 C19 H19A 109.1(13) . . ?
C18 C19 H19B 111.7(14) . . ?
C20 C19 H19B 114.5(14) . . ?
H19A C19 H19B 107.5(18) . . ?
C21 C20 C19 103.45(14) . . ?
C21 C20 H20A 108.7(13) . . ?
C19 C20 H20A 110.8(13) . . ?
C21 C20 H20B 111.6(14) . . ?
C19 C20 H20B 113.5(14) . . ?
H20A C20 H20B 108.7(19) . . ?
C20 C21 C17 106.17(14) . . ?
C20 C21 H21A 113.3(14) . . ?
C17 C21 H21A 113.1(14) . . ?
C20 C21 H21B 107.6(13) . . ?
C17 C21 H21B 109.7(13) . . ?
H21A C21 H21B 106.9(18) . . ?
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
Rh2 C14 2.1334(16) . ?
Rh2 C9 2.1367(16) . ?
Rh2 C13 2.1411(15) . ?
Rh2 C10 2.1419(16) . ?
Rh2 S2 2.3618(4) . ?
Rh2 S1 2.3627(4) . ?
Rh2 Rh1 2.8608(2) . ?
Rh1 C5 2.1358(16) . ?
Rh1 C1 2.1406(15) . ?
Rh1 C6 2.1444(16) . ?
Rh1 C2 2.1449(16) . ?
Rh1 S1 2.3690(4) . ?
Rh1 S2 2.3896(4) . ?
S1 C17 1.8613(16) . ?
S2 C17 1.8640(16) . ?
C14 C13 1.398(2) . ?
C14 C15 1.524(2) . ?
C14 H14 0.92(2) . ?
C13 C12 1.509(2) . ?
C13 H13 0.954(19) . ?
C12 C11 1.539(2) . ?
C12 H12B 0.94(2) . ?
C12 H12A 0.98(2) . ?
C11 C10 1.524(2) . ?
C11 H11A 0.93(2) . ?
C11 H11B 1.00(2) . ?
C10 C9 1.398(2) . ?
C10 H10 0.94(2) . ?
C9 C16 1.515(2) . ?
C9 H9 0.92(2) . ?
C16 C15 1.543(2) . ?
C16 H16A 0.96(2) . ?
C16 H16B 0.98(2) . ?
C15 H15B 0.99(2) . ?
C15 H15A 0.97(2) . ?
C5 C6 1.400(2) . ?
C5 C4 1.513(2) . ?
C5 H5 0.94(2) . ?
C6 C7 1.525(2) . ?
C6 H6 0.94(2) . ?
C7 C8 1.538(2) . ?
C7 H7B 0.97(2) . ?
C7 H7A 0.92(2) . ?
C8 C1 1.515(2) . ?
C8 H8A 0.95(2) . ?
C8 H8B 0.96(2) . ?
C1 C2 1.397(2) . ?
C1 H1 0.95(2) . ?
C2 C3 1.524(2) . ?
C2 H2 0.94(2) . ?
C3 C4 1.539(2) . ?
C3 H3A 0.99(2) . ?
C3 H3B 1.03(2) . ?
C4 H4A 0.99(2) . ?
C4 H4B 0.99(2) . ?
C17 C18 1.543(2) . ?
C17 C21 1.549(2) . ?
C18 C19 1.528(2) . ?
C18 H18A 0.95(2) . ?
C18 H18B 0.95(2) . ?
C19 C20 1.533(3) . ?
C19 H19A 0.97(2) . ?
C19 H19B 0.94(2) . ?
C20 C21 1.528(3) . ?
C20 H20A 0.97(2) . ?
C20 H20B 0.97(2) . ?
C21 H21A 0.94(2) . ?
C21 H21B 0.96(2) . ?
