#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/19/7011953.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_7011953
loop_
_publ_author_name
'Baldamus, Jens'
'Berghof, Christiane'
'Cole, Marcus L.'
'Evans, David J.'
'Hey-Hawkins, Evamarie'
'Junk, Peter C.'
_publ_section_title
;
 N,N???-Di(tolyl)formamidinate complexes of potassium: studies of
 ancillary donor imposed molecular and supramolecular structure
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4185
_journal_paper_doi               10.1039/b206165a
_journal_year                    2002
_chemical_formula_moiety         'C27 H39 K N2 O6'
_chemical_formula_sum            'C27 H39 K N2 O6'
_chemical_formula_weight         526.70
_chemical_name_common            '[K(FTolP)(18-crown-6)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3213(19)
_cell_length_b                   23.917(5)
_cell_length_c                   13.559(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2848.4(12)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.2991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14959
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.2265
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2383
_reflns_number_total             6990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206165a.txt
_cod_data_source_block           Compound_4
_cod_original_cell_volume        2848.4(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
K1 K 0.26347(7) 0.17398(2) 0.99126(5) 0.02825(19) Uani 1 1 d . . .
O1A O -0.0723(2) 0.16448(7) 0.92779(13) 0.0302(5) Uani 1 1 d . . .
O2A O 0.1115(2) 0.06517(7) 0.98342(14) 0.0317(5) Uani 1 1 d . . .
O3A O 0.4339(2) 0.07087(7) 1.06948(15) 0.0360(5) Uani 1 1 d . . .
O4A O 0.5376(2) 0.17175(8) 1.17178(14) 0.0374(5) Uani 1 1 d . . .
O5A O 0.3640(2) 0.27058(7) 1.11274(15) 0.0330(5) Uani 1 1 d . . .
O6A O 0.0540(2) 0.26197(7) 1.03154(15) 0.0323(5) Uani 1 1 d . . .
N1 N 0.4109(2) 0.22451(8) 0.86252(16) 0.0242(6) Uani 1 1 d . . .
N2 N 0.3086(2) 0.13809(8) 0.79764(16) 0.0246(6) Uani 1 1 d . . .
C1 C 0.4843(3) 0.27319(11) 0.8461(2) 0.0230(7) Uani 1 1 d . . .
C1A C -0.1291(3) 0.10968(11) 0.9304(2) 0.0392(8) Uani 1 1 d . . .
H1A1 H -0.2345 0.1068 0.8807 0.047 Uiso 1 1 calc R . .
H1A2 H -0.1306 0.1012 1.0015 0.047 Uiso 1 1 calc R . .
C2 C 0.5066(3) 0.31613(10) 0.9204(2) 0.0286(8) Uani 1 1 d . . .
H2 H 0.4733 0.3106 0.9786 0.034 Uiso 1 1 calc R . .
C2A C -0.0291(3) 0.06886(11) 0.9011(2) 0.0361(8) Uani 1 1 d . . .
H2A1 H -0.0787 0.0317 0.8880 0.043 Uiso 1 1 calc R . .
H2A2 H -0.0122 0.0813 0.8362 0.043 Uiso 1 1 calc R . .
C3 C 0.5755(3) 0.36607(11) 0.9114(2) 0.0327(8) Uani 1 1 d . . .
H3 H 0.5899 0.3937 0.9641 0.039 Uiso 1 1 calc R . .
C3A C 0.2115(3) 0.02568(11) 0.9618(2) 0.0346(8) Uani 1 1 d . . .
H3A1 H 0.2408 0.0385 0.9018 0.042 Uiso 1 1 calc R . .
H3A2 H 0.1602 -0.0110 0.9438 0.042 Uiso 1 1 calc R . .
C4 C 0.6244(3) 0.37694(11) 0.8272(2) 0.0308(8) Uani 1 1 d . . .
C4A C 0.3500(3) 0.02032(11) 1.0574(2) 0.0377(9) Uani 1 1 d . . .
H4A1 H 0.3198 0.0136 1.1198 0.045 Uiso 1 1 calc R . .
H4A2 H 0.4131 -0.0115 1.0495 0.045 Uiso 1 1 calc R . .
C5 C 0.6001(3) 0.33489(11) 0.7526(2) 0.0336(8) Uani 1 1 d . . .
H5 H 0.6320 0.3408 0.6938 0.040 Uiso 1 1 calc R . .
C5A C 0.5571(3) 0.07361(12) 1.1658(2) 0.0431(9) Uani 1 1 d . . .
H5A1 H 0.6274 0.0418 1.1714 0.052 Uiso 1 1 calc R . .
H5A2 H 0.5183 0.0717 1.2254 0.052 Uiso 1 1 calc R . .
C6 C 0.5313(3) 0.28492(11) 0.7607(2) 0.0288(8) Uani 1 1 d . . .
H6 H 0.5156 0.2578 0.7069 0.035 Uiso 1 1 calc R . .
C6A C 0.6381(3) 0.12747(12) 1.1680(2) 0.0452(9) Uani 1 1 d . . .
H6A1 H 0.7316 0.1290 1.2302 0.054 Uiso 1 1 calc R . .
H6A2 H 0.6675 0.1310 1.1046 0.054 Uiso 1 1 calc R . .
C7 C 0.7011(3) 0.43153(11) 0.8172(2) 0.0517(10) Uani 1 1 d . . .
H7A H 0.7356 0.4297 0.7565 0.078 Uiso 1 1 calc R . .
H7B H 0.7888 0.4378 0.8807 0.078 Uiso 1 1 calc R . .
H7C H 0.6286 0.4624 0.8080 0.078 Uiso 1 1 calc R . .
C7A C 0.6044(3) 0.22493(12) 1.1652(3) 0.0518(10) Uani 1 1 d . . .
H7A1 H 0.6084 0.2305 1.0938 0.062 Uiso 1 1 calc R . .
H7A2 H 0.7096 0.2264 1.2154 0.062 Uiso 1 1 calc R . .
C8 C 0.3084(3) 0.09377(10) 0.7294(2) 0.0253(7) Uani 1 1 d . . .
C8A C 0.5105(4) 0.26983(12) 1.1900(2) 0.0498(9) Uani 1 1 d . . .
H8A1 H 0.5014 0.2629 1.2596 0.060 Uiso 1 1 calc R . .
H8A2 H 0.5605 0.3065 1.1920 0.060 Uiso 1 1 calc R . .
C9 C 0.1748(3) 0.06220(11) 0.6891(2) 0.0289(8) Uani 1 1 d . . .
H9 H 0.0873 0.0729 0.7055 0.035 Uiso 1 1 calc R . .
C9A C 0.2702(4) 0.31396(11) 1.1277(2) 0.0393(9) Uani 1 1 d . . .
H9A1 H 0.3228 0.3504 1.1331 0.047 Uiso 1 1 calc R . .
H9A2 H 0.2481 0.3076 1.1933 0.047 Uiso 1 1 calc R . .
C10 C 0.1664(3) 0.01605(10) 0.6262(2) 0.0301(8) Uani 1 1 d . . .
H10 H 0.0744 -0.0048 0.6023 0.036 Uiso 1 1 calc R . .
C10A C 0.1257(4) 0.31459(10) 1.0370(2) 0.0378(8) Uani 1 1 d . . .
H10A H 0.0580 0.3446 1.0461 0.045 Uiso 1 1 calc R . .
H10B H 0.1474 0.3218 0.9715 0.045 Uiso 1 1 calc R . .
C11 C 0.2892(4) -0.00043(10) 0.5975(2) 0.0271(7) Uani 1 1 d . . .
C11A C -0.0973(3) 0.26133(11) 0.9582(2) 0.0378(8) Uani 1 1 d . . .
H11A H -0.0960 0.2700 0.8871 0.045 Uiso 1 1 calc R . .
H11B H -0.1605 0.2897 0.9775 0.045 Uiso 1 1 calc R . .
C12 C 0.4207(3) 0.03103(11) 0.6352(2) 0.0329(8) Uani 1 1 d . . .
H12 H 0.5062 0.0210 0.6158 0.039 Uiso 1 1 calc R . .
C12A C -0.1610(3) 0.20450(11) 0.9603(2) 0.0376(8) Uani 1 1 d . . .
H12A H -0.1592 0.1956 1.0321 0.045 Uiso 1 1 calc R . .
H12B H -0.2680 0.2032 0.9129 0.045 Uiso 1 1 calc R . .
C13 C 0.4321(3) 0.07690(10) 0.7005(2) 0.0303(8) Uani 1 1 d . . .
H13 H 0.5252 0.0970 0.7257 0.036 Uiso 1 1 calc R . .
C14 C 0.2796(3) -0.05197(10) 0.5298(2) 0.0437(9) Uani 1 1 d . . .
H14A H 0.3824 -0.0636 0.5343 0.066 Uiso 1 1 calc R . .
H14B H 0.2202 -0.0432 0.4570 0.066 Uiso 1 1 calc R . .
H14C H 0.2300 -0.0824 0.5547 0.066 Uiso 1 1 calc R . .
C15 C 0.3950(3) 0.18194(10) 0.7974(2) 0.0253(7) Uani 1 1 d . . .
H15 H 0.4478 0.1829 0.7484 0.030 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 0.0000 0.0000 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O5A K1 N1 82.81(6) . . ?
O5A K1 O4A 59.43(6) . . ?
N1 K1 O4A 93.21(6) . . ?
O5A K1 N2 130.38(6) . . ?
N1 K1 N2 47.59(6) . . ?
O4A K1 N2 113.78(6) . . ?
O5A K1 O3A 116.45(7) . . ?
N1 K1 O3A 105.43(6) . . ?
O4A K1 O3A 57.27(6) . . ?
N2 K1 O3A 81.63(6) . . ?
O5A K1 O2A 144.00(5) . . ?
N1 K1 O2A 132.98(6) . . ?
O4A K1 O2A 107.01(6) . . ?
N2 K1 O2A 85.42(6) . . ?
O3A K1 O2A 57.74(6) . . ?
O5A K1 O1A 110.23(6) . . ?
N1 K1 O1A 122.52(6) . . ?
O4A K1 O1A 142.52(5) . . ?
N2 K1 O1A 99.92(6) . . ?
O3A K1 O1A 115.60(5) . . ?
O2A K1 O1A 58.26(5) . . ?
O5A K1 O6A 55.53(6) . . ?
N1 K1 O6A 106.79(6) . . ?
O4A K1 O6A 107.44(6) . . ?
N2 K1 O6A 131.18(6) . . ?
O3A K1 O6A 145.01(5) . . ?
O2A K1 O6A 106.72(5) . . ?
O1A K1 O6A 54.99(5) . . ?
C1A O1A C12A 110.6(2) . . ?
C1A O1A K1 115.48(15) . . ?
C12A O1A K1 121.56(15) . . ?
C2A O2A C3A 112.1(2) . . ?
C2A O2A K1 106.32(14) . . ?
C3A O2A K1 104.67(14) . . ?
C4A O3A C5A 112.9(2) . . ?
C4A O3A K1 117.64(16) . . ?
C5A O3A K1 117.78(15) . . ?
C6A O4A C7A 110.7(2) . . ?
C6A O4A K1 112.88(16) . . ?
C7A O4A K1 102.16(16) . . ?
C9A O5A C8A 113.1(2) . . ?
C9A O5A K1 125.89(17) . . ?
C8A O5A K1 118.23(16) . . ?
C10A O6A C11A 112.6(2) . . ?
C10A O6A K1 107.73(15) . . ?
C11A O6A K1 114.28(15) . . ?
C15 N1 C1 118.9(2) . . ?
C15 N1 K1 96.55(16) . . ?
C1 N1 K1 144.55(16) . . ?
C15 N2 C8 117.6(2) . . ?
C15 N2 K1 92.31(16) . . ?
C8 N2 K1 147.46(16) . . ?
C6 C1 C2 115.8(2) . . ?
C6 C1 N1 127.0(2) . . ?
C2 C1 N1 117.1(2) . . ?
O1A C1A C2A 109.1(2) . . ?
O1A C1A H1A1 109.9 . . ?
C2A C1A H1A1 109.9 . . ?
O1A C1A H1A2 109.9 . . ?
C2A C1A H1A2 109.9 . . ?
H1A1 C1A H1A2 108.3 . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
O2A C2A C1A 109.1(2) . . ?
O2A C2A H2A1 109.9 . . ?
C1A C2A H2A1 109.9 . . ?
O2A C2A H2A2 109.9 . . ?
C1A C2A H2A2 109.9 . . ?
H2A1 C2A H2A2 108.3 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
O2A C3A C4A 108.2(2) . . ?
O2A C3A H3A1 110.1 . . ?
C4A C3A H3A1 110.1 . . ?
O2A C3A H3A2 110.1 . . ?
C4A C3A H3A2 110.1 . . ?
H3A1 C3A H3A2 108.4 . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 C7 122.0(3) . . ?
C5 C4 C7 121.7(3) . . ?
O3A C4A C3A 108.0(2) . . ?
O3A C4A H4A1 110.1 . . ?
C3A C4A H4A1 110.1 . . ?
O3A C4A H4A2 110.1 . . ?
C3A C4A H4A2 110.1 . . ?
H4A1 C4A H4A2 108.4 . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O3A C5A C6A 107.8(2) . . ?
O3A C5A H5A1 110.1 . . ?
C6A C5A H5A1 110.1 . . ?
O3A C5A H5A2 110.1 . . ?
C6A C5A H5A2 110.1 . . ?
H5A1 C5A H5A2 108.5 . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
O4A C6A C5A 108.0(2) . . ?
O4A C6A H6A1 110.1 . . ?
C5A C6A H6A1 110.1 . . ?
O4A C6A H6A2 110.1 . . ?
C5A C6A H6A2 110.1 . . ?
H6A1 C6A H6A2 108.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O4A C7A C8A 109.0(2) . . ?
O4A C7A H7A1 109.9 . . ?
C8A C7A H7A1 109.9 . . ?
O4A C7A H7A2 109.9 . . ?
C8A C7A H7A2 109.9 . . ?
H7A1 C7A H7A2 108.3 . . ?
C13 C8 C9 116.4(3) . . ?
C13 C8 N2 125.7(3) . . ?
C9 C8 N2 117.9(3) . . ?
O5A C8A C7A 109.6(2) . . ?
O5A C8A H8A1 109.7 . . ?
C7A C8A H8A1 109.7 . . ?
O5A C8A H8A2 109.7 . . ?
C7A C8A H8A2 109.7 . . ?
H8A1 C8A H8A2 108.2 . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
O5A C9A C10A 108.7(2) . . ?
O5A C9A H9A1 109.9 . . ?
C10A C9A H9A1 109.9 . . ?
O5A C9A H9A2 109.9 . . ?
C10A C9A H9A2 109.9 . . ?
H9A1 C9A H9A2 108.3 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
O6A C10A C9A 108.4(2) . . ?
O6A C10A H10A 110.0 . . ?
C9A C10A H10A 110.0 . . ?
O6A C10A H10B 110.0 . . ?
C9A C10A H10B 110.0 . . ?
H10A C10A H10B 108.4 . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C14 122.0(3) . . ?
C10 C11 C14 120.9(3) . . ?
O6A C11A C12A 107.7(2) . . ?
O6A C11A H11A 110.2 . . ?
C12A C11A H11A 110.2 . . ?
O6A C11A H11B 110.2 . . ?
C12A C11A H11B 110.2 . . ?
H11A C11A H11B 108.5 . . ?
C11 C12 C13 122.3(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
O1A C12A C11A 109.3(2) . . ?
O1A C12A H12A 109.8 . . ?
C11A C12A H12A 109.8 . . ?
O1A C12A H12B 109.8 . . ?
C11A C12A H12B 109.8 . . ?
H12A C12A H12B 108.3 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 N1 122.7(3) . . ?
N2 C15 H15 118.6 . . ?
N1 C15 H15 118.6 . . ?
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
K1 O5A 2.8100(19) . ?
K1 N1 2.829(2) . ?
K1 O4A 2.887(2) . ?
K1 N2 2.923(2) . ?
K1 O3A 2.9329(19) . ?
K1 O2A 2.9477(18) . ?
K1 O1A 2.964(2) . ?
K1 O6A 3.0419(18) . ?
O1A C1A 1.418(3) . ?
O1A C12A 1.428(3) . ?
O2A C2A 1.412(3) . ?
O2A C3A 1.425(3) . ?
O3A C4A 1.419(3) . ?
O3A C5A 1.423(3) . ?
O4A C6A 1.426(3) . ?
O4A C7A 1.432(3) . ?
O5A C9A 1.415(3) . ?
O5A C8A 1.416(3) . ?
O6A C10A 1.415(3) . ?
O6A C11A 1.428(3) . ?
N1 C15 1.323(3) . ?
N1 C1 1.405(3) . ?
N2 C15 1.323(3) . ?
N2 C8 1.406(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.405(3) . ?
C1A C2A 1.493(3) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C3A C4A 1.498(4) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4 C5 1.390(3) . ?
C4 C7 1.516(3) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C5A C6A 1.489(3) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6 H6 0.9500 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7A C8A 1.493(3) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8 C13 1.396(3) . ?
C8 C9 1.401(3) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C9A C10A 1.489(4) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11 C12 1.382(3) . ?
C11 C14 1.521(3) . ?
C11A C12A 1.488(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
