#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/75/4107505.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_4107505
loop_
_publ_author_name
'Shinji Kanegawa'
'Satoru Karasawa'
'Masataka Maeyama'
'Motohiro Nakano'
'Noboru Koga'
_publ_contact_author_address
;Graduate School of Pharmaceutical Sciences
 Kyushu University
 3-1-1 Maidashi, Higashi-ku, Fukuoka
 Japan
;
_publ_contact_author_email       koga@fc.phar.kyushu-u.ac.jp
_publ_contact_author_fax         +81-92-642-6590
_publ_contact_author_name        'Noboru Koga'
_publ_contact_author_phone       +81-92-642-6590
_publ_section_title
;
 Crystal Design of Monometallic Single-Molecule Magnets Consisting of
 Cobalt-Aminoxyl Heterospins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3079
_journal_page_last               3094
_journal_paper_doi               10.1021/ja0767579
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C23 H33 N2 O '
_chemical_formula_sum            'C23 H33 N2 O'
_chemical_formula_weight         353.53
_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'
_audit_creation_date             2006-10-14
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.3259(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9900(4)
_cell_length_b                   19.4317(8)
_cell_length_c                   11.8283(5)
_cell_measurement_reflns_used    13688
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     2058.00(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19794
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       block
_exptl_crystal_F_000             772.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2728
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0163Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2685
_reflns_number_gt                2728
_reflns_number_total             4669
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja0767579-file007.cif
_cod_data_source_block           '_060907TBBNOpy'
_cod_original_formula_sum        'C23 H33 N2 O '
_cod_database_code               4107505
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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
O(1) O 0.2089(3) 0.21584(14) -0.0773(2) 0.0228(7) Uani 1.00 1 d .
N(1) N 0.4886(4) 0.41046(18) 0.1992(3) 0.0257(9) Uani 1.00 1 d .
N(2) N 0.2395(3) 0.23156(16) 0.0377(2) 0.0154(7) Uani 1.00 1 d .
C(1) C 0.4542(5) 0.3905(2) 0.0818(4) 0.0259(11) Uani 1.00 1 d .
C(2) C 0.3700(4) 0.3325(2) 0.0230(4) 0.0213(10) Uani 1.00 1 d .
C(3) C 0.3187(4) 0.29233(19) 0.0912(3) 0.0154(9) Uani 1.00 1 d .
C(4) C 0.3515(4) 0.3115(2) 0.2147(4) 0.0200(10) Uani 1.00 1 d .
C(5) C 0.4349(5) 0.3700(2) 0.2626(4) 0.0255(11) Uani 1.00 1 d .
C(6) C 0.1964(4) 0.18099(18) 0.1063(3) 0.0148(9) Uani 1.00 1 d .
C(7) C 0.2941(4) 0.12578(19) 0.1632(3) 0.0153(9) Uani 1.00 1 d .
C(8) C 0.2401(4) 0.07335(19) 0.2133(3) 0.0160(9) Uani 1.00 1 d .
C(9) C 0.0981(4) 0.07404(18) 0.2096(3) 0.0145(9) Uani 1.00 1 d .
C(10) C 0.0086(4) 0.13115(19) 0.1560(3) 0.0171(9) Uani 1.00 1 d .
C(11) C 0.0517(4) 0.18550(18) 0.1007(3) 0.0142(9) Uani 1.00 1 d .
C(12) C 0.4509(4) 0.1127(2) 0.1715(3) 0.0162(9) Uani 1.00 1 d .
C(13) C 0.5253(4) 0.1706(2) 0.1314(4) 0.0226(10) Uani 1.00 1 d .
C(14) C 0.4357(4) 0.0495(2) 0.0866(4) 0.0206(10) Uani 1.00 1 d .
C(15) C 0.5588(4) 0.0951(2) 0.3086(4) 0.0229(10) Uani 1.00 1 d .
C(16) C 0.0435(4) 0.01072(19) 0.2559(4) 0.0183(9) Uani 1.00 1 d .
C(17) C 0.0311(6) -0.0495(2) 0.1687(5) 0.0360(14) Uani 1.00 1 d .
C(18) C 0.1518(5) -0.0068(2) 0.3914(4) 0.0373(13) Uani 1.00 1 d .
C(19) C -0.1106(5) 0.0232(2) 0.2526(5) 0.0324(13) Uani 1.00 1 d .
C(20) C -0.0694(4) 0.24152(19) 0.0365(3) 0.0177(9) Uani 1.00 1 d .
C(21) C -0.1175(5) 0.2707(2) 0.1337(4) 0.0253(10) Uani 1.00 1 d .
C(22) C -0.0282(5) 0.3034(2) -0.0206(4) 0.0279(11) Uani 1.00 1 d .
C(23) C -0.2036(5) 0.2070(2) -0.0720(4) 0.0268(11) Uani 1.00 1 d .
H(1) H 0.4918 0.4175 0.0353 0.033 Uiso 1.00 1 c R
H(2) H 0.3466 0.3220 -0.0621 0.026 Uiso 1.00 1 c R
H(3) H 0.3154 0.2854 0.2634 0.023 Uiso 1.00 1 c R
H(4) H 0.4559 0.3832 0.3461 0.030 Uiso 1.00 1 c R
H(5) H 0.3034 0.0352 0.2520 0.018 Uiso 1.00 1 c R
H(6) H -0.0859 0.1338 0.1567 0.019 Uiso 1.00 1 c R
H(7) H 0.4920 0.2140 0.1461 0.029 Uiso 1.00 1 c R
H(8) H 0.4998 0.1661 0.0443 0.029 Uiso 1.00 1 c R
H(9) H 0.6306 0.1675 0.1792 0.029 Uiso 1.00 1 c R
H(10) H 0.3432 0.0512 0.0127 0.026 Uiso 1.00 1 c R
H(11) H 0.5155 0.0503 0.0636 0.026 Uiso 1.00 1 c R
H(12) H 0.4406 0.0084 0.1318 0.026 Uiso 1.00 1 c R
H(13) H 0.6317 0.0632 0.3101 0.026 Uiso 1.00 1 c R
H(14) H 0.5048 0.0756 0.3495 0.027 Uiso 1.00 1 c R
H(15) H 0.6068 0.1361 0.3511 0.027 Uiso 1.00 1 c R
H(16) H 0.1030 -0.0442 0.1372 0.047 Uiso 1.00 1 c R
H(17) H 0.0487 -0.0914 0.2144 0.047 Uiso 1.00 1 c R
H(18) H -0.0662 -0.0502 0.1003 0.047 Uiso 1.00 1 c R
H(19) H 0.2255 -0.0377 0.3914 0.042 Uiso 1.00 1 c R
H(20) H 0.0989 -0.0278 0.4321 0.042 Uiso 1.00 1 c R
H(21) H 0.1986 0.0341 0.4352 0.042 Uiso 1.00 1 c R
H(22) H -0.1633 -0.0191 0.2369 0.043 Uiso 1.00 1 c R
H(23) H -0.0980 0.0413 0.3314 0.043 Uiso 1.00 1 c R
H(24) H -0.1656 0.0550 0.1874 0.043 Uiso 1.00 1 c R
H(25) H -0.0359 0.2683 0.2155 0.031 Uiso 1.00 1 c R
H(26) H -0.1984 0.2443 0.1319 0.031 Uiso 1.00 1 c R
H(27) H -0.1479 0.3173 0.1139 0.030 Uiso 1.00 1 c R
H(28) H 0.0120 0.3385 0.0413 0.033 Uiso 1.00 1 c R
H(29) H 0.0442 0.2901 -0.0480 0.033 Uiso 1.00 1 c R
H(30) H -0.1147 0.3202 -0.0905 0.033 Uiso 1.00 1 c R
H(31) H -0.2926 0.2302 -0.0836 0.029 Uiso 1.00 1 c R
H(32) H -0.1927 0.2093 -0.1477 0.029 Uiso 1.00 1 c R
H(33) H -0.2089 0.1603 -0.0510 0.029 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, 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
C(1) N(1) C(5) 115.3(3)
O(1) N(2) C(3) 119.7(3)
O(1) N(2) C(6) 115.9(2)
C(3) N(2) C(6) 124.2(3)
N(1) C(1) C(2) 125.1(4)
N(1) C(1) H(1) 117.2
C(2) C(1) H(1) 117.7
C(1) C(2) C(3) 117.8(4)
C(1) C(2) H(2) 120.9
C(3) C(2) H(2) 121.3
N(2) C(3) C(2) 119.6(3)
N(2) C(3) C(4) 121.2(4)
C(2) C(3) C(4) 119.1(3)
C(3) C(4) C(5) 118.0(4)
C(3) C(4) H(3) 121.0
C(5) C(4) H(3) 121.0
N(1) C(5) C(4) 124.8(4)
N(1) C(5) H(4) 117.5
C(4) C(5) H(4) 117.7
N(2) C(6) C(7) 117.9(4)
N(2) C(6) C(11) 118.6(3)
C(7) C(6) C(11) 123.1(3)
C(6) C(7) C(8) 116.2(3)
C(6) C(7) C(12) 128.7(4)
C(8) C(7) C(12) 115.0(3)
C(7) C(8) C(9) 123.7(3)
C(7) C(8) H(5) 118.1
C(9) C(8) H(5) 118.2
C(8) C(9) C(10) 117.4(3)
C(8) C(9) C(16) 119.6(3)
C(10) C(9) C(16) 122.8(4)
C(9) C(10) C(11) 123.0(4)
C(9) C(10) H(6) 118.8
C(11) C(10) H(6) 118.2
C(6) C(11) C(10) 116.5(3)
C(6) C(11) C(20) 128.5(3)
C(10) C(11) C(20) 114.9(3)
C(7) C(12) C(13) 118.4(3)
C(7) C(12) C(14) 106.5(3)
C(7) C(12) C(15) 108.7(3)
C(13) C(12) C(14) 107.6(4)
C(13) C(12) C(15) 106.3(3)
C(14) C(12) C(15) 109.2(3)
C(12) C(13) H(7) 109.8
C(12) C(13) H(8) 109.5
C(12) C(13) H(9) 109.2
H(7) C(13) H(8) 109.5
H(7) C(13) H(9) 109.5
H(8) C(13) H(9) 109.5
C(12) C(14) H(10) 110.2
C(12) C(14) H(11) 108.7
C(12) C(14) H(12) 109.6
H(10) C(14) H(11) 109.5
H(10) C(14) H(12) 109.5
H(11) C(14) H(12) 109.5
C(12) C(15) H(13) 109.8
C(12) C(15) H(14) 109.6
C(12) C(15) H(15) 109.0
H(13) C(15) H(14) 109.5
H(13) C(15) H(15) 109.5
H(14) C(15) H(15) 109.5
C(9) C(16) C(17) 107.9(4)
C(9) C(16) C(18) 110.7(3)
C(9) C(16) C(19) 111.8(3)
C(17) C(16) C(18) 110.3(3)
C(17) C(16) C(19) 108.8(3)
C(18) C(16) C(19) 107.3(4)
C(16) C(17) H(16) 109.5
C(16) C(17) H(17) 109.4
C(16) C(17) H(18) 109.4
H(16) C(17) H(17) 109.5
H(16) C(17) H(18) 109.5
H(17) C(17) H(18) 109.5
C(16) C(18) H(19) 109.2
C(16) C(18) H(20) 109.5
C(16) C(18) H(21) 109.6
H(19) C(18) H(20) 109.5
H(19) C(18) H(21) 109.5
H(20) C(18) H(21) 109.5
C(16) C(19) H(22) 109.2
C(16) C(19) H(23) 109.7
C(16) C(19) H(24) 109.5
H(22) C(19) H(23) 109.5
H(22) C(19) H(24) 109.5
H(23) C(19) H(24) 109.5
C(11) C(20) C(21) 109.1(3)
C(11) C(20) C(22) 117.7(3)
C(11) C(20) C(23) 107.7(2)
C(21) C(20) C(22) 106.0(3)
C(21) C(20) C(23) 109.8(3)
C(22) C(20) C(23) 106.3(3)
C(20) C(21) H(25) 109.4
C(20) C(21) H(26) 109.2
C(20) C(21) H(27) 109.8
H(25) C(21) H(26) 109.5
H(25) C(21) H(27) 109.5
H(26) C(21) H(27) 109.5
C(20) C(22) H(28) 109.3
C(20) C(22) H(29) 109.4
C(20) C(22) H(30) 109.7
H(28) C(22) H(29) 109.5
H(28) C(22) H(30) 109.5
H(29) C(22) H(30) 109.5
C(20) C(23) H(31) 109.1
C(20) C(23) H(32) 110.2
C(20) C(23) H(33) 109.1
H(31) C(23) H(32) 109.5
H(31) C(23) H(33) 109.5
H(32) C(23) H(33) 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) N(2) 1.292(4)
N(1) C(1) 1.331(6)
N(1) C(5) 1.351(7)
N(2) C(3) 1.406(4)
N(2) C(6) 1.456(5)
C(1) C(2) 1.394(5)
C(1) H(1) 0.950
C(2) C(3) 1.375(7)
C(2) H(2) 0.950
C(3) C(4) 1.398(6)
C(4) C(5) 1.374(5)
C(4) H(3) 0.950
C(5) H(4) 0.950
C(6) C(7) 1.405(4)
C(6) C(11) 1.420(6)
C(7) C(8) 1.402(6)
C(7) C(12) 1.547(6)
C(8) C(9) 1.399(6)
C(8) H(5) 0.950
C(9) C(10) 1.389(5)
C(9) C(16) 1.542(6)
C(10) C(11) 1.406(6)
C(10) H(6) 0.950
C(11) C(20) 1.553(5)
C(12) C(13) 1.535(6)
C(12) C(14) 1.550(6)
C(12) C(15) 1.536(5)
C(13) H(7) 0.950
C(13) H(8) 0.950
C(13) H(9) 0.950
C(14) H(10) 0.950
C(14) H(11) 0.950
C(14) H(12) 0.950
C(15) H(13) 0.950
C(15) H(14) 0.950
C(15) H(15) 0.950
C(16) C(17) 1.527(6)
C(16) C(18) 1.522(5)
C(16) C(19) 1.542(7)
C(17) H(16) 0.950
C(17) H(17) 0.950
C(17) H(18) 0.950
C(18) H(19) 0.950
C(18) H(20) 0.950
C(18) H(21) 0.950
C(19) H(22) 0.950
C(19) H(23) 0.950
C(19) H(24) 0.950
C(20) C(21) 1.537(7)
C(20) C(22) 1.523(6)
C(20) C(23) 1.539(5)
C(21) H(25) 0.950
C(21) H(26) 0.950
C(21) H(27) 0.950
C(22) H(28) 0.950
C(22) H(29) 0.950
C(22) H(30) 0.950
C(23) H(31) 0.950
C(23) H(32) 0.950
C(23) H(33) 0.950
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
C(1) N(1) C(5) C(4) 0.7(6)
C(1) N(1) C(5) H(4) -179.0
C(5) N(1) C(1) C(2) -0.3(5)
C(5) N(1) C(1) H(1) -179.0
O(1) N(2) C(3) C(2) -3.6(5)
O(1) N(2) C(3) C(4) 178.9(3)
O(1) N(2) C(6) C(7) 83.5(3)
O(1) N(2) C(6) C(11) -89.7(4)
C(3) N(2) C(6) C(7) -92.4(4)
C(3) N(2) C(6) C(11) 94.5(4)
C(6) N(2) C(3) C(2) 172.1(3)
C(6) N(2) C(3) C(4) -5.4(5)
N(1) C(1) C(2) C(3) -0.4(6)
N(1) C(1) C(2) H(2) 177.9
H(1) C(1) C(2) C(3) 178.5
H(1) C(1) C(2) H(2) -3.3
C(1) C(2) C(3) N(2) -176.9(3)
C(1) C(2) C(3) C(4) 0.6(6)
H(2) C(2) C(3) N(2) 4.9
H(2) C(2) C(3) C(4) -177.6
N(2) C(3) C(4) C(5) 177.2(3)
N(2) C(3) C(4) H(3) -4.2
C(2) C(3) C(4) C(5) -0.2(5)
C(2) C(3) C(4) H(3) 178.3
C(3) C(4) C(5) N(1) -0.5(6)
C(3) C(4) C(5) H(4) 179.2
H(3) C(4) C(5) N(1) -179.0
H(3) C(4) C(5) H(4) 0.8
N(2) C(6) C(7) C(8) -171.6(3)
N(2) C(6) C(7) C(12) 4.5(5)
N(2) C(6) C(11) C(10) 172.8(3)
N(2) C(6) C(11) C(20) -4.5(5)
C(7) C(6) C(11) C(10) 0.1(4)
C(7) C(6) C(11) C(20) -177.2(3)
C(11) C(6) C(7) C(8) 1.3(5)
C(11) C(6) C(7) C(12) 177.3(3)
C(6) C(7) C(8) C(9) -0.4(5)
C(6) C(7) C(8) H(5) 179.6
C(6) C(7) C(12) C(13) 10.2(5)
C(6) C(7) C(12) C(14) -111.1(4)
C(6) C(7) C(12) C(15) 131.4(4)
C(8) C(7) C(12) C(13) -173.8(3)
C(8) C(7) C(12) C(14) 65.0(4)
C(8) C(7) C(12) C(15) -52.5(4)
C(12) C(7) C(8) C(9) -177.0(3)
C(12) C(7) C(8) H(5) 3.1
C(7) C(8) C(9) C(10) -1.8(5)
C(7) C(8) C(9) C(16) 174.2(3)
H(5) C(8) C(9) C(10) 178.2
H(5) C(8) C(9) C(16) -5.8
C(8) C(9) C(10) C(11) 3.3(5)
C(8) C(9) C(10) H(6) -176.5
C(8) C(9) C(16) C(17) -64.2(4)
C(8) C(9) C(16) C(18) 56.6(5)
C(8) C(9) C(16) C(19) 176.2(3)
C(10) C(9) C(16) C(17) 111.5(4)
C(10) C(9) C(16) C(18) -127.6(4)
C(10) C(9) C(16) C(19) -8.1(5)
C(16) C(9) C(10) C(11) -172.5(3)
C(16) C(9) C(10) H(6) 7.7
C(9) C(10) C(11) C(6) -2.4(5)
C(9) C(10) C(11) C(20) 175.2(3)
H(6) C(10) C(11) C(6) 177.4
H(6) C(10) C(11) C(20) -4.9
C(6) C(11) C(20) C(21) -125.9(4)
C(6) C(11) C(20) C(22) -5.1(5)
C(6) C(11) C(20) C(23) 115.0(4)
C(10) C(11) C(20) C(21) 56.8(4)
C(10) C(11) C(20) C(22) 177.6(3)
C(10) C(11) C(20) C(23) -62.4(5)
C(7) C(12) C(13) H(7) 29.4
C(7) C(12) C(13) H(8) -90.8
C(7) C(12) C(13) H(9) 149.4
C(7) C(12) C(14) H(10) 38.4
C(7) C(12) C(14) H(11) 158.3
C(7) C(12) C(14) H(12) -82.1
C(7) C(12) C(15) H(13) 146.8
C(7) C(12) C(15) H(14) 26.5
C(7) C(12) C(15) H(15) -93.3
C(13) C(12) C(14) H(10) -89.5
C(13) C(12) C(14) H(11) 30.4
C(13) C(12) C(14) H(12) 150.0
C(14) C(12) C(13) H(7) 150.1
C(14) C(12) C(13) H(8) 29.9
C(14) C(12) C(13) H(9) -89.9
C(13) C(12) C(15) H(13) -84.8
C(13) C(12) C(15) H(14) 154.9
C(13) C(12) C(15) H(15) 35.1
C(15) C(12) C(13) H(7) -93.0
C(15) C(12) C(13) H(8) 146.8
C(15) C(12) C(13) H(9) 27.0
C(14) C(12) C(15) H(13) 31.1
C(14) C(12) C(15) H(14) -89.2
C(14) C(12) C(15) H(15) 151.0
C(15) C(12) C(14) H(10) 155.6
C(15) C(12) C(14) H(11) -84.5
C(15) C(12) C(14) H(12) 35.1
C(9) C(16) C(17) H(16) 30.2
C(9) C(16) C(17) H(17) 150.2
C(9) C(16) C(17) H(18) -89.8
C(9) C(16) C(18) H(19) -89.4
C(9) C(16) C(18) H(20) 150.7
C(9) C(16) C(18) H(21) 30.5
C(9) C(16) C(19) H(22) 149.1
C(9) C(16) C(19) H(23) -90.9
C(9) C(16) C(19) H(24) 29.3
C(17) C(16) C(18) H(19) 29.9
C(17) C(16) C(18) H(20) -90.0
C(17) C(16) C(18) H(21) 149.9
C(18) C(16) C(17) H(16) -90.8
C(18) C(16) C(17) H(17) 29.2
C(18) C(16) C(17) H(18) 149.2
C(17) C(16) C(19) H(22) 30.1
C(17) C(16) C(19) H(23) 150.1
C(17) C(16) C(19) H(24) -89.8
C(19) C(16) C(17) H(16) 151.8
C(19) C(16) C(17) H(17) -88.2
C(19) C(16) C(17) H(18) 31.7
C(18) C(16) C(19) H(22) -89.3
C(18) C(16) C(19) H(23) 30.7
C(18) C(16) C(19) H(24) 150.9
C(19) C(16) C(18) H(19) 148.4
C(19) C(16) C(18) H(20) 28.5
C(19) C(16) C(18) H(21) -91.7
C(11) C(20) C(21) H(25) 30.1
C(11) C(20) C(21) H(26) -89.7
C(11) C(20) C(21) H(27) 150.3
C(11) C(20) C(22) H(28) -90.1
C(11) C(20) C(22) H(29) 29.7
C(11) C(20) C(22) H(30) 149.9
C(11) C(20) C(23) H(31) 149.9
C(11) C(20) C(23) H(32) -89.9
C(11) C(20) C(23) H(33) 30.3
C(21) C(20) C(22) H(28) 32.2
C(21) C(20) C(22) H(29) 152.1
C(21) C(20) C(22) H(30) -87.8
C(22) C(20) C(21) H(25) -97.6
C(22) C(20) C(21) H(26) 142.7
C(22) C(20) C(21) H(27) 22.6
C(21) C(20) C(23) H(31) 31.2
C(21) C(20) C(23) H(32) 151.4
C(21) C(20) C(23) H(33) -88.4
C(23) C(20) C(21) H(25) 148.0
C(23) C(20) C(21) H(26) 28.2
C(23) C(20) C(21) H(27) -91.8
C(22) C(20) C(23) H(31) -83.1
C(22) C(20) C(23) H(32) 37.1
C(22) C(20) C(23) H(33) 157.4
C(23) C(20) C(22) H(28) 149.2
C(23) C(20) C(22) H(29) -91.0
C(23) C(20) C(22) H(30) 29.1
