#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:45:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180354 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/23/7202375.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_7202375
loop_
_publ_author_name
'Khalaf, Majid S.'
'Oakley, Sarah H.'
'Coles, Martyn P.'
'Hitchcock, Peter B.'
_publ_section_title
;
 A strategy for the propagation of hydrogen-bonding in bicyclic
 guanidinium salts
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/b811191j
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C5 H10 N3, Cl'
_chemical_formula_sum            'C5 H10 Cl N3'
_chemical_formula_weight         147.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2008-05-14T13:56:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.462(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.5414(5)
_cell_length_b                   13.5232(5)
_cell_length_c                   16.1341(5)
_cell_measurement_reflns_used    11145
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     2895.60(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.65211E-1
_diffrn_orient_matrix_UB_12      -0.122747E-1
_diffrn_orient_matrix_UB_13      -0.184232E-1
_diffrn_orient_matrix_UB_21      0.101126E-1
_diffrn_orient_matrix_UB_22      0.729004E-1
_diffrn_orient_matrix_UB_23      -0.45407E-2
_diffrn_orient_matrix_UB_31      0.363721E-1
_diffrn_orient_matrix_UB_32      0.17385E-2
_diffrn_orient_matrix_UB_33      0.603282E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18447
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+1.7070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                3939
_reflns_number_total             5654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811191j.txt
_cod_data_source_block           may608
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7202375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.38697(6) 0.94019(5) 0.34747(5) 0.0497(2) Uani 1 1 d . . .
Cl2 Cl 0.51268(6) 0.62072(5) 0.35428(4) 0.0417(2) Uani 1 1 d . . .
Cl3 Cl 0.04621(6) 0.09847(5) 0.89544(4) 0.04185(19) Uani 1 1 d . . .
Cl4 Cl 0.14030(6) 0.02549(5) 0.62233(5) 0.0461(2) Uani 1 1 d . . .
N1 N 0.3844(2) 0.85390(19) 0.5255(2) 0.0488(7) Uani 1 1 d . . .
H1X H 0.389(2) 0.880(2) 0.4833(18) 0.038(9) Uiso 1 1 d . . .
N2 N 0.3825(2) 0.68133(18) 0.48703(16) 0.0429(6) Uani 1 1 d . . .
H2X H 0.408(3) 0.684(3) 0.445(2) 0.081(14) Uiso 1 1 d . . .
N3 N 0.37239(19) 0.7325(2) 0.61482(14) 0.0479(6) Uani 1 1 d . . .
N4 N 0.6123(2) 0.7564(2) 0.23861(16) 0.0452(6) Uani 1 1 d . . .
H4X H 0.587(3) 0.717(3) 0.267(2) 0.065(11) Uiso 1 1 d . . .
N5 N 0.6322(2) 0.6645(2) 0.11438(17) 0.0445(7) Uani 1 1 d . . .
H5X H 0.625(2) 0.614(2) 0.1278(18) 0.036(9) Uiso 1 1 d . . .
N6 N 0.63182(17) 0.82756(16) 0.11924(14) 0.0356(5) Uani 1 1 d . . .
N7 N -0.0686(2) 0.2055(2) 1.02044(18) 0.0510(7) Uani 1 1 d . . .
H7X H -0.050(3) 0.165(3) 0.995(2) 0.055(11) Uiso 1 1 d . . .
N8 N -0.1321(2) 0.11433(19) 1.12767(17) 0.0466(7) Uani 1 1 d . . .
H8X H -0.118(2) 0.060(2) 1.1206(18) 0.044(9) Uiso 1 1 d . . .
N9 N -0.15297(18) 0.27437(16) 1.10774(14) 0.0391(6) Uani 1 1 d . . .
N10 N 0.0851(2) 0.2935(2) 0.79665(17) 0.0443(7) Uani 1 1 d . . .
H10X H 0.075(2) 0.246(2) 0.8127(17) 0.029(9) Uiso 1 1 d . . .
N11 N 0.1390(2) 0.24443(19) 0.66817(16) 0.0476(7) Uani 1 1 d . . .
H11X H 0.139(2) 0.183(3) 0.666(2) 0.055(10) Uiso 1 1 d . . .
N12 N 0.1558(2) 0.39427(16) 0.71935(15) 0.0474(7) Uani 1 1 d . . .
C1 C 0.38164(19) 0.7588(2) 0.53646(16) 0.0335(6) Uani 1 1 d . . .
C2 C 0.3721(2) 0.9024(3) 0.6053(3) 0.0685(11) Uani 1 1 d . . .
H2A H 0.3211 0.9557 0.5942 0.082 Uiso 1 1 calc R . .
H2B H 0.4367 0.9305 0.6357 0.082 Uiso 1 1 calc R . .
C3 C 0.3376(3) 0.8191(3) 0.6549(2) 0.0654(11) Uani 1 1 d . . .
H3A H 0.3694 0.823 0.7156 0.079 Uiso 1 1 calc R . .
H3B H 0.2634 0.8189 0.6489 0.079 Uiso 1 1 calc R . .
C4 C 0.3391(3) 0.6309(3) 0.6121(2) 0.0633(10) Uani 1 1 d . . .
H4A H 0.2648 0.6263 0.6031 0.076 Uiso 1 1 calc R . .
H4B H 0.3693 0.5951 0.6646 0.076 Uiso 1 1 calc R . .
C5 C 0.3779(3) 0.5920(2) 0.5370(2) 0.0617(10) Uani 1 1 d . . .
H5A H 0.4454 0.5617 0.5546 0.074 Uiso 1 1 calc R . .
H5B H 0.3311 0.5428 0.5051 0.074 Uiso 1 1 calc R . .
C6 C 0.62234(19) 0.7426(2) 0.16043(17) 0.0352(6) Uani 1 1 d . . .
C7 C 0.6114(3) 0.8637(2) 0.25460(19) 0.0527(8) Uani 1 1 d . . .
H7A H 0.6529 0.8805 0.3105 0.063 Uiso 1 1 calc R . .
H7B H 0.5419 0.8883 0.2517 0.063 Uiso 1 1 calc R . .
C8 C 0.6571(2) 0.9060(2) 0.18274(18) 0.0442(7) Uani 1 1 d . . .
H8A H 0.6256 0.9697 0.162 0.053 Uiso 1 1 calc R . .
H8B H 0.7309 0.915 0.2001 0.053 Uiso 1 1 calc R . .
C9 C 0.6796(2) 0.8050(2) 0.04748(18) 0.0424(7) Uani 1 1 d . . .
H9A H 0.7538 0.8121 0.0627 0.051 Uiso 1 1 calc R . .
H9B H 0.653 0.8472 -0.002 0.051 Uiso 1 1 calc R . .
C10 C 0.6482(2) 0.6964(2) 0.03111(19) 0.0465(7) Uani 1 1 d . . .
H10A H 0.5855 0.6908 -0.0123 0.056 Uiso 1 1 calc R . .
H10B H 0.702 0.6574 0.013 0.056 Uiso 1 1 calc R . .
C11 C -0.1151(2) 0.19131(19) 1.08302(17) 0.0339(6) Uani 1 1 d . . .
C12 C -0.0663(2) 0.3110(2) 1.00096(19) 0.0449(7) Uani 1 1 d . . .
H12A H -0.1079 0.3256 0.9446 0.054 Uiso 1 1 calc R . .
H12B H 0.0034 0.3339 1.0026 0.054 Uiso 1 1 calc R . .
C13 C -0.1108(2) 0.3592(2) 1.07137(19) 0.0413(7) Uani 1 1 d . . .
H13A H -0.0579 0.3921 1.1136 0.05 Uiso 1 1 calc R . .
H13B H -0.1636 0.408 1.0482 0.05 Uiso 1 1 calc R . .
C14 C -0.1797(2) 0.2588(2) 1.19035(18) 0.0416(7) Uani 1 1 d . . .
H14A H -0.2443 0.2912 1.1938 0.05 Uiso 1 1 calc R . .
H14B H -0.1262 0.283 1.2369 0.05 Uiso 1 1 calc R . .
C15 C -0.1887(2) 0.1454(2) 1.19169(19) 0.0474(8) Uani 1 1 d . . .
H15A H -0.1584 0.1183 1.248 0.057 Uiso 1 1 calc R . .
H15B H -0.26 0.1241 1.1764 0.057 Uiso 1 1 calc R . .
C16 C 0.12529(19) 0.30286(18) 0.72921(16) 0.0317(6) Uani 1 1 d . . .
C17 C 0.0905(3) 0.3883(2) 0.8415(2) 0.0533(8) Uani 1 1 d . . .
H17A H 0.1398 0.3853 0.8957 0.064 Uiso 1 1 calc R . .
H17B H 0.0238 0.4073 0.8528 0.064 Uiso 1 1 calc R . .
C18 C 0.1250(2) 0.4608(2) 0.78001(18) 0.0436(7) Uani 1 1 d . . .
H18A H 0.0691 0.5042 0.7527 0.052 Uiso 1 1 calc R . .
H18B H 0.1819 0.502 0.8089 0.052 Uiso 1 1 calc R . .
C19 C 0.1859(3) 0.4068(2) 0.63990(19) 0.0485(8) Uani 1 1 d . . .
H19A H 0.2533 0.4379 0.6471 0.058 Uiso 1 1 calc R . .
H19B H 0.1365 0.4472 0.6005 0.058 Uiso 1 1 calc R . .
C20 C 0.1877(2) 0.2994(2) 0.60916(18) 0.0445(7) Uani 1 1 d . . .
H20A H 0.1497 0.2925 0.5504 0.053 Uiso 1 1 calc R . .
H20B H 0.2577 0.2763 0.6121 0.053 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 0 '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'
N N 0.0061 0.0033 '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 N1 C2 108.0(3) . . ?
C1 N1 H1X 125(2) . . ?
C2 N1 H1X 127(2) . . ?
C1 N2 C5 108.5(2) . . ?
C1 N2 H2X 121(3) . . ?
C5 N2 H2X 124(3) . . ?
C1 N3 C4 108.1(2) . . ?
C1 N3 C3 107.7(3) . . ?
C4 N3 C3 130.5(3) . . ?
C6 N4 C7 108.4(2) . . ?
C6 N4 H4X 125(3) . . ?
C7 N4 H4X 122(3) . . ?
C6 N5 C10 109.3(2) . . ?
C6 N5 H5X 123(2) . . ?
C10 N5 H5X 127(2) . . ?
C6 N6 C9 108.2(2) . . ?
C6 N6 C8 107.7(2) . . ?
C9 N6 C8 128.6(2) . . ?
C11 N7 C12 110.0(2) . . ?
C11 N7 H7X 125(3) . . ?
C12 N7 H7X 124(3) . . ?
C11 N8 C15 109.5(2) . . ?
C11 N8 H8X 126(2) . . ?
C15 N8 H8X 124(2) . . ?
C11 N9 C13 109.8(2) . . ?
C11 N9 C14 109.4(2) . . ?
C13 N9 C14 131.9(2) . . ?
C16 N10 C17 109.6(2) . . ?
C16 N10 H10X 122(2) . . ?
C17 N10 H10X 127(2) . . ?
C16 N11 C20 109.5(2) . . ?
C16 N11 H11X 129(2) . . ?
C20 N11 H11X 119(2) . . ?
C16 N12 C19 111.7(2) . . ?
C16 N12 C18 111.0(2) . . ?
C19 N12 C18 134.6(2) . . ?
N1 C1 N2 134.5(3) . . ?
N1 C1 N3 113.6(3) . . ?
N2 C1 N3 111.9(2) . . ?
N1 C2 C3 103.3(3) . . ?
N1 C2 H2A 111.1 . . ?
C3 C2 H2A 111.1 . . ?
N1 C2 H2B 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
N3 C3 C2 101.6(2) . . ?
N3 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
N3 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
N3 C4 C5 101.5(3) . . ?
N3 C4 H4A 111.5 . . ?
C5 C4 H4A 111.5 . . ?
N3 C4 H4B 111.5 . . ?
C5 C4 H4B 111.5 . . ?
H4A C4 H4B 109.3 . . ?
N2 C5 C4 102.4(3) . . ?
N2 C5 H5A 111.3 . . ?
C4 C5 H5A 111.3 . . ?
N2 C5 H5B 111.3 . . ?
C4 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
N4 C6 N5 134.6(3) . . ?
N4 C6 N6 113.1(3) . . ?
N5 C6 N6 112.1(2) . . ?
N4 C7 C8 102.5(2) . . ?
N4 C7 H7A 111.3 . . ?
C8 C7 H7A 111.3 . . ?
N4 C7 H7B 111.3 . . ?
C8 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
N6 C8 C7 100.7(2) . . ?
N6 C8 H8A 111.6 . . ?
C7 C8 H8A 111.6 . . ?
N6 C8 H8B 111.6 . . ?
C7 C8 H8B 111.6 . . ?
H8A C8 H8B 109.4 . . ?
N6 C9 C10 100.6(2) . . ?
N6 C9 H9A 111.7 . . ?
C10 C9 H9A 111.7 . . ?
N6 C9 H9B 111.7 . . ?
C10 C9 H9B 111.7 . . ?
H9A C9 H9B 109.4 . . ?
N5 C10 C9 102.1(2) . . ?
N5 C10 H10A 111.3 . . ?
C9 C10 H10A 111.3 . . ?
N5 C10 H10B 111.3 . . ?
C9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
N7 C11 N8 134.8(3) . . ?
N7 C11 N9 112.5(2) . . ?
N8 C11 N9 112.7(2) . . ?
N7 C12 C13 103.2(2) . . ?
N7 C12 H12A 111.1 . . ?
C13 C12 H12A 111.1 . . ?
N7 C12 H12B 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
N9 C13 C12 101.9(2) . . ?
N9 C13 H13A 111.4 . . ?
C12 C13 H13A 111.4 . . ?
N9 C13 H13B 111.4 . . ?
C12 C13 H13B 111.4 . . ?
H13A C13 H13B 109.2 . . ?
N9 C14 C15 101.0(2) . . ?
N9 C14 H14A 111.6 . . ?
C15 C14 H14A 111.6 . . ?
N9 C14 H14B 111.6 . . ?
C15 C14 H14B 111.6 . . ?
H14A C14 H14B 109.4 . . ?
N8 C15 C14 102.8(2) . . ?
N8 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
N8 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
N11 C16 N10 135.3(3) . . ?
N11 C16 N12 112.3(2) . . ?
N10 C16 N12 112.3(2) . . ?
N10 C17 C18 103.4(2) . . ?
N10 C17 H17A 111.1 . . ?
C18 C17 H17A 111.1 . . ?
N10 C17 H17B 111.1 . . ?
C18 C17 H17B 111.1 . . ?
H17A C17 H17B 109 . . ?
N12 C18 C17 101.9(2) . . ?
N12 C18 H18A 111.4 . . ?
C17 C18 H18A 111.4 . . ?
N12 C18 H18B 111.4 . . ?
C17 C18 H18B 111.4 . . ?
H18A C18 H18B 109.3 . . ?
N12 C19 C20 101.7(2) . . ?
N12 C19 H19A 111.4 . . ?
C20 C19 H19A 111.4 . . ?
N12 C19 H19B 111.4 . . ?
C20 C19 H19B 111.4 . . ?
H19A C19 H19B 109.3 . . ?
N11 C20 C19 103.4(2) . . ?
N11 C20 H20A 111.1 . . ?
C19 C20 H20A 111.1 . . ?
N11 C20 H20B 111.1 . . ?
C19 C20 H20B 111.1 . . ?
H20A C20 H20B 109 . . ?
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
N1 C1 1.300(4) . ?
N1 C2 1.483(4) . ?
N1 H1X 0.78(3) . ?
N2 C1 1.318(4) . ?
N2 C5 1.460(4) . ?
N2 H2X 0.83(4) . ?
N3 C1 1.343(3) . ?
N3 C4 1.445(4) . ?
N3 C3 1.460(4) . ?
N4 C6 1.309(4) . ?
N4 C7 1.474(4) . ?
N4 H4X 0.82(4) . ?
N5 C6 1.314(4) . ?
N5 C10 1.467(4) . ?
N5 H5X 0.73(3) . ?
N6 C6 1.346(3) . ?
N6 C9 1.467(4) . ?
N6 C8 1.467(4) . ?
N7 C11 1.306(4) . ?
N7 C12 1.463(4) . ?
N7 H7X 0.75(3) . ?
N8 C11 1.312(4) . ?
N8 C15 1.464(4) . ?
N8 H8X 0.78(3) . ?
N9 C11 1.329(3) . ?
N9 C13 1.456(3) . ?
N9 C14 1.464(3) . ?
N10 C16 1.316(4) . ?
N10 C17 1.466(4) . ?
N10 H10X 0.71(3) . ?
N11 C16 1.305(4) . ?
N11 C20 1.464(4) . ?
N11 H11X 0.83(3) . ?
N12 C16 1.323(3) . ?
N12 C19 1.430(4) . ?
N12 C18 1.450(3) . ?
C2 C3 1.509(5) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.509(5) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C7 C8 1.530(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.537(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C12 C13 1.533(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.539(4) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C17 C18 1.532(4) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.537(4) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
