#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:19:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178559 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/67/4066723.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_4066723
loop_
_publ_author_name
'Riederer, Stephanie K. U.'
'Gigler, Peter'
'Högerl, Manuel P.'
'Herdtweck, Eberhardt'
'Bechlars, Bettina'
'Herrmann, Wolfgang A.'
'Kühn, Fritz E.'
_publ_section_title
;
 Impact of Ligand Modification on Structures and Catalytic Activities of
 Chelating Bis-Carbene Rhodium(I) Complexes†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5681
_journal_paper_doi               10.1021/om1005897
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         '2(C28 H30 N4 Rh), C H2 Cl2, 2(F6 P)'
_chemical_formula_sum            'C57 H62 Cl2 F12 N8 P2 Rh2'
_chemical_formula_weight         1425.81
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                93.656(2)
_cell_angle_beta                 100.819(2)
_cell_angle_gamma                105.909(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2571(11)
_cell_length_b                   11.1549(12)
_cell_length_c                   13.746(2)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      1.52
_cell_volume                     1474.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21061
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.7225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0429P)²+1.8927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                4894
_reflns_number_total             5035
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om1005897_si_003.cif
_cod_data_source_block           compound_im-3-2-Ph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4066723
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Rh1 Rh Uani 0.48136(2) 0.67258(2) 0.25148(1) 1.000 0.0171(1) . .
N1 N Uani 0.5379(2) 0.82169(19) 0.46383(15) 1.000 0.0196(6) . .
N2 N Uani 0.3211(2) 0.75330(19) 0.39811(15) 1.000 0.0205(6) . .
N3 N Uani 0.7187(2) 0.66563(19) 0.40538(15) 1.000 0.0204(6) . .
N4 N Uani 0.6183(2) 0.47183(19) 0.35138(15) 1.000 0.0213(6) . .
C1 C Uani 0.3444(3) 0.7575(3) 0.1488(2) 1.000 0.0265(8) . .
C2 C Uani 0.4788(3) 0.8366(2) 0.17303(19) 1.000 0.0262(8) . .
C3 C Uani 0.5841(3) 0.8507(3) 0.1078(2) 1.000 0.0333(9) . .
C4 C Uani 0.5898(3) 0.7264(3) 0.0576(2) 1.000 0.0327(9) . .
C5 C Uani 0.5615(3) 0.6206(3) 0.12184(19) 1.000 0.0256(8) . .
C6 C Uani 0.4322(3) 0.5383(3) 0.11838(19) 1.000 0.0262(8) . .
C7 C Uani 0.2961(3) 0.5404(3) 0.0553(2) 1.000 0.0340(9) . .
C8 C Uani 0.2789(3) 0.6720(3) 0.0511(2) 1.000 0.0341(9) . .
C9 C Uani 0.4481(3) 0.7549(2) 0.37930(18) 1.000 0.0196(7) . .
C10 C Uani 0.4681(3) 0.8596(2) 0.53163(19) 1.000 0.0238(8) . .
C11 C Uani 0.3327(3) 0.8171(2) 0.49068(19) 1.000 0.0238(8) . .
C12 C Uani 0.6052(3) 0.5889(2) 0.34050(18) 1.000 0.0193(7) . .
C13 C Uani 0.8004(3) 0.5994(2) 0.4551(2) 1.000 0.0258(8) . .
C14 C Uani 0.7379(3) 0.4779(3) 0.4211(2) 1.000 0.0272(8) . .
C15 C Uani 0.6905(3) 0.8584(2) 0.48704(19) 1.000 0.0225(7) . .
C16 C Uani 0.7542(3) 0.8030(2) 0.41234(19) 1.000 0.0213(7) . .
C17 C Uani 0.1879(3) 0.6875(2) 0.33544(18) 1.000 0.0222(7) . .
C18 C Uani 0.0895(3) 0.7503(3) 0.3127(2) 1.000 0.0294(9) . .
C19 C Uani -0.0392(3) 0.6862(3) 0.2521(2) 1.000 0.0359(10) . .
C20 C Uani -0.0669(3) 0.5606(3) 0.2164(2) 1.000 0.0350(9) . .
C21 C Uani 0.0320(3) 0.4987(3) 0.2400(2) 1.000 0.0339(9) . .
C22 C Uani 0.1607(3) 0.5616(3) 0.3004(2) 1.000 0.0270(8) . .
C23 C Uani 0.5334(3) 0.3560(2) 0.29285(18) 1.000 0.0212(7) . .
C24 C Uani 0.5980(3) 0.2856(2) 0.24279(19) 1.000 0.0221(7) . .
C25 C Uani 0.5193(3) 0.1720(2) 0.18698(19) 1.000 0.0247(8) . .
C26 C Uani 0.3772(3) 0.1301(2) 0.1806(2) 1.000 0.0280(8) . .
C27 C Uani 0.3135(3) 0.2014(3) 0.2310(2) 1.000 0.0286(8) . .
C28 C Uani 0.3913(3) 0.3143(2) 0.2883(2) 1.000 0.0251(8) . .
Cl1 Cl Uani 1.0160(2) 0.8849(2) 0.03789(19) 1.000 0.1359(9) . .
C29 C Uani 0.9510(9) 1.0073(11) 0.0350(6) 0.500 0.072(4) . .
P1 P Uani 0.91144(7) 0.13267(6) 0.32382(5) 1.000 0.0227(2) . .
F1 F Uani 0.75086(16) 0.06048(14) 0.31670(12) 1.000 0.0294(5) . .
F2 F Uani 0.94615(18) 0.09512(16) 0.43456(12) 1.000 0.0355(5) . .
F3 F Uani 0.88894(16) 0.25957(14) 0.37038(12) 1.000 0.0278(5) . .
F4 F Uani 0.9350(2) 0.00692(17) 0.27923(15) 1.000 0.0434(6) . .
F5 F Uani 0.8749(2) 0.17116(17) 0.21482(12) 1.000 0.0388(5) . .
F6 F Uani 1.07229(17) 0.20662(17) 0.33405(14) 1.000 0.0396(6) . .
H11 H Uiso 0.28870 0.75640 0.19700 1.000 0.0320 calc R
H21 H Uiso 0.50740 0.88640 0.23620 1.000 0.0310 calc R
H31 H Uiso 0.67700 0.89570 0.14890 1.000 0.0400 calc R
H32 H Uiso 0.56200 0.90330 0.05530 1.000 0.0400 calc R
H41 H Uiso 0.52060 0.70260 -0.00630 1.000 0.0390 calc R
H42 H Uiso 0.68270 0.73800 0.04240 1.000 0.0390 calc R
H51 H Uiso 0.63810 0.61010 0.16770 1.000 0.0310 calc R
H61 H Uiso 0.42870 0.47340 0.16030 1.000 0.0310 calc R
H71 H Uiso 0.21940 0.48790 0.08210 1.000 0.0410 calc R
H72 H Uiso 0.28790 0.50230 -0.01340 1.000 0.0410 calc R
H81 H Uiso 0.32170 0.71060 -0.00250 1.000 0.0410 calc R
H82 H Uiso 0.17880 0.66500 0.03390 1.000 0.0410 calc R
H101 H Uiso 0.50910 0.90700 0.59530 1.000 0.0290 calc R
H111 H Uiso 0.25880 0.82830 0.51930 1.000 0.0290 calc R
H131 H Uiso 0.88420 0.63320 0.50380 1.000 0.0310 calc R
H141 H Uiso 0.76950 0.40880 0.44100 1.000 0.0330 calc R
H151 H Uiso 0.72210 0.83330 0.55310 1.000 0.0270 calc R
H152 H Uiso 0.72570 0.95110 0.49240 1.000 0.0270 calc R
H161 H Uiso 0.72230 0.82710 0.34590 1.000 0.0260 calc R
H162 H Uiso 0.85630 0.83880 0.43120 1.000 0.0260 calc R
H181 H Uiso 0.10930 0.83600 0.33800 1.000 0.0350 calc R
H191 H Uiso -0.10770 0.72830 0.23540 1.000 0.0430 calc R
H201 H Uiso -0.15480 0.51690 0.17530 1.000 0.0420 calc R
H211 H Uiso 0.01210 0.41280 0.21490 1.000 0.0410 calc R
H221 H Uiso 0.22900 0.51930 0.31740 1.000 0.0320 calc R
H241 H Uiso 0.69520 0.31470 0.24660 1.000 0.0260 calc R
H251 H Uiso 0.56310 0.12280 0.15300 1.000 0.0300 calc R
H261 H Uiso 0.32370 0.05270 0.14190 1.000 0.0340 calc R
H271 H Uiso 0.21610 0.17280 0.22620 1.000 0.0340 calc R
H281 H Uiso 0.34800 0.36240 0.32400 1.000 0.0300 calc R
H291 H Uiso 0.84880 0.97160 0.02070 0.500 0.0870 calc .
H292 H Uiso 0.97850 1.05120 0.10380 0.500 0.0870 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh Rh -1.1178 0.9187 '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'
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'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 '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
C1 Rh1 C2 36.39(11) . . yes
C1 Rh1 C5 87.94(11) . . yes
C1 Rh1 C6 80.73(11) . . yes
C1 Rh1 C9 94.22(11) . . yes
C1 Rh1 C12 177.54(10) . . yes
C2 Rh1 C5 81.07(11) . . yes
C2 Rh1 C6 96.19(10) . . yes
C2 Rh1 C9 92.93(9) . . yes
C2 Rh1 C12 144.58(11) . . yes
C5 Rh1 C6 36.73(12) . . yes
C5 Rh1 C9 166.77(11) . . yes
C5 Rh1 C12 90.10(11) . . yes
C6 Rh1 C9 156.47(12) . . yes
C6 Rh1 C12 96.81(11) . . yes
C9 Rh1 C12 88.03(10) . . yes
C29 Cl1 C29 56.0(5) . 2_775 yes
F3 P1 F5 89.87(9) . . yes
F3 P1 F6 88.88(10) . . yes
F4 P1 F5 90.89(10) . . yes
F4 P1 F6 90.82(11) . . yes
F5 P1 F6 90.80(11) . . yes
F1 P1 F2 89.02(9) . . yes
F1 P1 F3 89.98(9) . . yes
F1 P1 F4 90.31(10) . . yes
F1 P1 F5 90.34(10) . . yes
F1 P1 F6 178.39(10) . . yes
F2 P1 F3 89.17(9) . . yes
F2 P1 F4 90.07(10) . . yes
F2 P1 F5 178.85(11) . . yes
F2 P1 F6 89.83(10) . . yes
F3 P1 F4 179.18(11) . . yes
C9 N1 C15 128.6(2) . . yes
C10 N1 C15 119.8(2) . . yes
C9 N1 C10 111.6(2) . . yes
C9 N2 C17 126.3(2) . . yes
C11 N2 C17 121.6(2) . . yes
C9 N2 C11 112.0(2) . . yes
C12 N3 C13 112.1(2) . . yes
C13 N3 C16 125.1(2) . . yes
C12 N3 C16 122.5(2) . . yes
C12 N4 C23 126.9(2) . . yes
C14 N4 C23 121.8(2) . . yes
C12 N4 C14 110.9(2) . . yes
Rh1 C1 C8 110.7(2) . . yes
Rh1 C1 C2 69.67(16) . . yes
C2 C1 C8 125.0(3) . . no
C1 C2 C3 125.7(2) . . no
Rh1 C2 C3 107.90(19) . . yes
Rh1 C2 C1 73.94(16) . . yes
C2 C3 C4 114.2(3) . . no
C3 C4 C5 112.8(2) . . no
Rh1 C5 C4 111.8(2) . . yes
C4 C5 C6 124.6(3) . . no
Rh1 C5 C6 70.45(17) . . yes
Rh1 C6 C5 72.82(17) . . yes
Rh1 C6 C7 108.6(2) . . yes
C5 C6 C7 126.9(3) . . no
C6 C7 C8 113.9(3) . . no
C1 C8 C7 113.0(2) . . no
Rh1 C9 N1 131.7(2) . . yes
N1 C9 N2 102.8(2) . . yes
Rh1 C9 N2 125.58(18) . . yes
N1 C10 C11 107.2(2) . . yes
N2 C11 C10 106.5(3) . . yes
Rh1 C12 N4 138.95(19) . . yes
N3 C12 N4 103.5(2) . . yes
Rh1 C12 N3 117.29(16) . . yes
N3 C13 C14 106.3(2) . . yes
N4 C14 C13 107.2(3) . . yes
N1 C15 C16 115.1(2) . . yes
N3 C16 C15 112.9(2) . . yes
N2 C17 C22 119.2(3) . . yes
N2 C17 C18 119.3(2) . . yes
C18 C17 C22 121.5(3) . . no
C17 C18 C19 119.1(3) . . no
C18 C19 C20 119.8(3) . . no
C19 C20 C21 120.6(3) . . no
C20 C21 C22 120.2(3) . . no
C17 C22 C21 118.9(3) . . no
N4 C23 C28 121.2(2) . . yes
C24 C23 C28 121.0(2) . . no
N4 C23 C24 117.9(3) . . yes
C23 C24 C25 119.3(3) . . no
C24 C25 C26 120.4(3) . . no
C25 C26 C27 119.9(2) . . no
C26 C27 C28 120.4(3) . . no
C23 C28 C27 119.1(3) . . no
C2 C1 H11 118.00 . . no
C8 C1 H11 117.00 . . no
Rh1 C1 H11 90.00 . . no
Rh1 C2 H21 88.00 . . no
C3 C2 H21 117.00 . . no
C1 C2 H21 117.00 . . no
C2 C3 H31 109.00 . . no
C4 C3 H31 109.00 . . no
C4 C3 H32 109.00 . . no
H31 C3 H32 108.00 . . no
C2 C3 H32 109.00 . . no
C3 C4 H42 109.00 . . no
C5 C4 H41 109.00 . . no
C3 C4 H41 109.00 . . no
H41 C4 H42 108.00 . . no
C5 C4 H42 109.00 . . no
C6 C5 H51 118.00 . . no
Rh1 C5 H51 88.00 . . no
C4 C5 H51 118.00 . . no
Rh1 C6 H61 89.00 . . no
C5 C6 H61 117.00 . . no
C7 C6 H61 117.00 . . no
C6 C7 H72 109.00 . . no
H71 C7 H72 108.00 . . no
C8 C7 H71 109.00 . . no
C8 C7 H72 109.00 . . no
C6 C7 H71 109.00 . . no
C7 C8 H82 109.00 . . no
C7 C8 H81 109.00 . . no
C1 C8 H82 109.00 . . no
H81 C8 H82 108.00 . . no
C1 C8 H81 109.00 . . no
C11 C10 H101 126.00 . . no
N1 C10 H101 126.00 . . no
N2 C11 H111 127.00 . . no
C10 C11 H111 127.00 . . no
C14 C13 H131 127.00 . . no
N3 C13 H131 127.00 . . no
N4 C14 H141 126.00 . . no
C13 C14 H141 126.00 . . no
N1 C15 H152 108.00 . . no
C16 C15 H151 109.00 . . no
C16 C15 H152 108.00 . . no
H151 C15 H152 107.00 . . no
N1 C15 H151 108.00 . . no
C15 C16 H162 109.00 . . no
N3 C16 H162 109.00 . . no
N3 C16 H161 109.00 . . no
C15 C16 H161 109.00 . . no
H161 C16 H162 108.00 . . no
C17 C18 H181 120.00 . . no
C19 C18 H181 120.00 . . no
C20 C19 H191 120.00 . . no
C18 C19 H191 120.00 . . no
C21 C20 H201 120.00 . . no
C19 C20 H201 120.00 . . no
C22 C21 H211 120.00 . . no
C20 C21 H211 120.00 . . no
C21 C22 H221 121.00 . . no
C17 C22 H221 121.00 . . no
C23 C24 H241 120.00 . . no
C25 C24 H241 120.00 . . no
C24 C25 H251 120.00 . . no
C26 C25 H251 120.00 . . no
C27 C26 H261 120.00 . . no
C25 C26 H261 120.00 . . no
C26 C27 H271 120.00 . . no
C28 C27 H271 120.00 . . no
C23 C28 H281 120.00 . . no
C27 C28 H281 120.00 . . no
Cl1 C29 Cl1 124.0(6) . 2_775 yes
Cl1 C29 H291 106.00 . . no
Cl1 C29 H292 106.00 . . no
H291 C29 H292 107.00 . . no
Cl1 C29 H291 106.00 2_775 . no
Cl1 C29 H292 106.00 2_775 . no
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
Rh1 C1 2.240(3) . yes
Rh1 C2 2.186(2) . yes
Rh1 C5 2.206(3) . yes
Rh1 C6 2.176(3) . yes
Rh1 C9 2.059(3) . yes
Rh1 C12 2.048(3) . yes
Cl1 C29 1.619(11) 2_775 yes
Cl1 C29 1.675(11) . yes
P1 F3 1.6080(17) . yes
P1 F2 1.6059(18) . yes
P1 F6 1.605(2) . yes
P1 F1 1.6041(18) . yes
P1 F5 1.5904(18) . yes
P1 F4 1.592(2) . yes
N1 C10 1.388(4) . yes
N1 C15 1.471(4) . yes
N1 C9 1.366(3) . yes
N2 C17 1.441(3) . yes
N2 C11 1.386(3) . yes
N2 C9 1.371(4) . yes
N3 C13 1.380(3) . yes
N3 C16 1.467(3) . yes
N3 C12 1.360(3) . yes
N4 C14 1.390(4) . yes
N4 C23 1.436(3) . yes
N4 C12 1.364(3) . yes
C1 C8 1.520(4) . no
C1 C2 1.383(4) . no
C2 C3 1.511(4) . no
C3 C4 1.530(4) . no
C4 C5 1.516(4) . no
C5 C6 1.381(5) . no
C6 C7 1.506(4) . no
C7 C8 1.529(5) . no
C10 C11 1.335(4) . no
C13 C14 1.340(4) . no
C15 C16 1.502(4) . no
C17 C22 1.390(4) . no
C17 C18 1.380(4) . no
C18 C19 1.393(4) . no
C19 C20 1.388(4) . no
C20 C21 1.378(5) . no
C21 C22 1.390(4) . no
C23 C28 1.391(4) . no
C23 C24 1.385(4) . no
C24 C25 1.389(3) . no
C25 C26 1.387(4) . no
C26 C27 1.387(4) . no
C27 C28 1.389(4) . no
C1 H11 0.9500 . no
C2 H21 0.9500 . no
C3 H31 0.9900 . no
C3 H32 0.9900 . no
C4 H41 0.9900 . no
C4 H42 0.9900 . no
C5 H51 0.9500 . no
C6 H61 0.9500 . no
C7 H72 0.9900 . no
C7 H71 0.9900 . no
C8 H82 0.9900 . no
C8 H81 0.9900 . no
C10 H101 0.9500 . no
C11 H111 0.9500 . no
C13 H131 0.9500 . no
C14 H141 0.9500 . no
C15 H152 0.9900 . no
C15 H151 0.9900 . no
C16 H161 0.9900 . no
C16 H162 0.9900 . no
C18 H181 0.9500 . no
C19 H191 0.9500 . no
C20 H201 0.9500 . no
C21 H211 0.9500 . no
C22 H221 0.9500 . no
C24 H241 0.9500 . no
C25 H251 0.9500 . no
C26 H261 0.9500 . no
C27 H271 0.9500 . no
C28 H281 0.9500 . no
C29 H292 0.9900 . no
C29 H291 0.9900 . no
