#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:57:42 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180365 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203441.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_7203441
loop_
_publ_author_name
'Rosamilia, Anthony E.'
'Giarrusso, Marilena A.'
'Scott, Janet L.'
'Strauss, Christopher R.'
_publ_section_title
;
 A direct, efficient synthesis of unsymmetrically substituted
 bis(arylidene)alkanones
;
_journal_issue                   12
_journal_name_full               'Green Chemistry'
_journal_page_first              1042
_journal_paper_doi               10.1039/b606042k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         '(C36 H37 N O) (H Cl)'
_chemical_formula_sum            'C36 H38 Cl N O'
_chemical_formula_weight         536.12
_chemical_name_systematic
;
(E)-N,N-dimethyl-9-(naphthalen-1-yl)-5-(naphthalen-2-ylmethylene)
-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-xanthen-4a-amine hydrochloride salt
;
_space_group_IT_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.8250(10)
_cell_angle_beta                 110.125(2)
_cell_angle_gamma                111.483(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5683(4)
_cell_length_b                   12.3023(4)
_cell_length_c                   13.6088(5)
_cell_measurement_temperature    123(2)
_cell_volume                     1603.30(11)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27554
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.9440
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.0644
_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)+(0.1033P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                3336
_reflns_number_total             7612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606042k.cif.txt
_cod_data_source_block           8a
_cod_original_cell_volume        1603.30(10)
_cod_database_code               7203441
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
Cl1 Cl -0.93164(7) 0.15751(7) 0.44028(6) 0.0552(3) Uani 1 1 d . . .
O10 O -0.52418(17) 0.27958(16) 0.82871(13) 0.0432(5) Uani 1 1 d . . .
N1 N -0.7203(2) 0.19333(19) 0.66656(16) 0.0369(5) Uani 1 1 d . . .
C9A C -0.4981(2) 0.3447(2) 0.67395(19) 0.0354(6) Uani 1 1 d . . .
H9A H -0.4916 0.2689 0.6436 0.042 Uiso 1 1 calc R . .
C4A C -0.5868(2) 0.3128(2) 0.73568(19) 0.0351(6) Uani 1 1 d . . .
C9' C -0.2162(3) 0.3440(3) 0.6926(2) 0.0399(7) Uani 1 1 d . . .
C8A C -0.3045(2) 0.4423(2) 0.87105(19) 0.0366(6) Uani 1 1 d . . .
C5 C -0.3475(3) 0.3501(3) 1.0127(2) 0.0421(7) Uani 1 1 d . . .
C4 C -0.6184(3) 0.4177(3) 0.7699(2) 0.0431(7) Uani 1 1 d . . .
H4A H -0.5313 0.4902 0.8238 0.052 Uiso 1 1 calc R . .
H4B H -0.6793 0.3930 0.8071 0.052 Uiso 1 1 calc R . .
C2 C -0.6006(3) 0.4869(3) 0.6100(2) 0.0501(8) Uani 1 1 d . . .
H2A H -0.5144 0.5633 0.6576 0.060 Uiso 1 1 calc R . .
H2B H -0.6510 0.5031 0.5433 0.060 Uiso 1 1 calc R . .
C10A C -0.3876(3) 0.3640(3) 0.9028(2) 0.0398(7) Uani 1 1 d . . .
C1' C -0.2471(3) 0.4454(2) 0.7078(2) 0.0384(7) Uani 1 1 d . . .
C2' C -0.1849(3) 0.5425(3) 0.6761(2) 0.0457(7) Uani 1 1 d . . .
H2' H -0.2038 0.6112 0.6874 0.055 Uiso 1 1 calc R . .
C8 C -0.1616(3) 0.5370(3) 0.9533(2) 0.0492(8) Uani 1 1 d . . .
H8A H -0.1413 0.6158 0.9371 0.059 Uiso 1 1 calc R . .
H8B H -0.0938 0.5094 0.9458 0.059 Uiso 1 1 calc R . .
C9 C -0.3499(2) 0.4460(2) 0.75364(19) 0.0355(6) Uani 1 1 d . . .
H9 H -0.3525 0.5268 0.7565 0.043 Uiso 1 1 calc R . .
C1 C -0.5650(3) 0.3845(3) 0.5760(2) 0.0434(7) Uani 1 1 d . . .
H1A H -0.5007 0.4128 0.5422 0.052 Uiso 1 1 calc R . .
H1B H -0.6501 0.3123 0.5194 0.052 Uiso 1 1 calc R . .
C1" C -0.4164(3) 0.2387(3) 1.1399(2) 0.0500(8) Uani 1 1 d . . .
C6 C -0.1987(3) 0.4355(3) 1.0926(2) 0.0554(8) Uani 1 1 d . . .
H6A H -0.1407 0.3946 1.0867 0.067 Uiso 1 1 calc R . .
H6B H -0.1902 0.4514 1.1690 0.067 Uiso 1 1 calc R . .
C11" C -0.4390(3) 0.2671(3) 1.0358(2) 0.0485(8) Uani 1 1 d . . .
H11" H -0.5296 0.2210 0.9777 0.058 Uiso 1 1 calc R . .
C7 C -0.1458(3) 0.5577(3) 1.0705(2) 0.0542(8) Uani 1 1 d . . .
H7A H -0.1981 0.6023 1.0830 0.065 Uiso 1 1 calc R . .
H7B H -0.0473 0.6093 1.1227 0.065 Uiso 1 1 calc R . .
C3 C -0.6884(3) 0.4540(3) 0.6717(2) 0.0472(7) Uani 1 1 d . . .
H3A H -0.7798 0.3844 0.6211 0.057 Uiso 1 1 calc R . .
H3B H -0.7025 0.5254 0.6984 0.057 Uiso 1 1 calc R . .
C8' C -0.2666(3) 0.2402(3) 0.7274(2) 0.0486(8) Uani 1 1 d . . .
H8' H -0.3236 0.2376 0.7642 0.058 Uiso 1 1 calc R . .
C9" C -0.5194(3) 0.2162(3) 1.1799(2) 0.0514(8) Uani 1 1 d . . .
C10' C -0.1272(3) 0.3450(3) 0.6404(2) 0.0455(7) Uani 1 1 d . . .
C2" C -0.2993(3) 0.2302(3) 1.2004(3) 0.0639(9) Uani 1 1 d . . .
H2" H -0.2316 0.2416 1.1734 0.077 Uiso 1 1 calc R . .
C2N C -0.8128(3) 0.1589(3) 0.7223(2) 0.0557(8) Uani 1 1 d . . .
H2N1 H -0.8943 0.0803 0.6753 0.083 Uiso 1 1 calc R . .
H2N2 H -0.8419 0.2231 0.7352 0.083 Uiso 1 1 calc R . .
H2N3 H -0.7632 0.1507 0.7932 0.083 Uiso 1 1 calc R . .
C4' C -0.0685(3) 0.4478(4) 0.6093(2) 0.0621(10) Uani 1 1 d . . .
H4' H -0.0095 0.4486 0.5747 0.075 Uiso 1 1 calc R . .
C1N C -0.6978(3) 0.0851(3) 0.6296(3) 0.0595(9) Uani 1 1 d . . .
H1N1 H -0.6316 0.0780 0.6932 0.089 Uiso 1 1 calc R . .
H1N2 H -0.6615 0.0965 0.5746 0.089 Uiso 1 1 calc R . .
H1N3 H -0.7857 0.0099 0.5967 0.089 Uiso 1 1 calc R . .
C5' C -0.1022(3) 0.2407(4) 0.6207(2) 0.0617(9) Uani 1 1 d . . .
H5' H -0.0473 0.2388 0.5828 0.074 Uiso 1 1 calc R . .
C3' C -0.0950(3) 0.5461(3) 0.6280(2) 0.0577(9) Uani 1 1 d . . .
H3' H -0.0529 0.6163 0.6086 0.069 Uiso 1 1 calc R . .
C8" C -0.6466(3) 0.2189(3) 1.1238(3) 0.0600(9) Uani 1 1 d . . .
H8" H -0.6664 0.2352 1.0555 0.072 Uiso 1 1 calc R . .
C7' C -0.2357(3) 0.1449(3) 0.7095(3) 0.0629(9) Uani 1 1 d . . .
H7' H -0.2699 0.0777 0.7350 0.076 Uiso 1 1 calc R . .
C10" C -0.4941(4) 0.1923(3) 1.2832(2) 0.0583(9) Uani 1 1 d . . .
C3" C -0.2760(4) 0.2053(3) 1.3013(3) 0.0757(11) Uani 1 1 d . . .
H3" H -0.1933 0.2008 1.3410 0.091 Uiso 1 1 calc R . .
C6' C -0.1547(4) 0.1445(4) 0.6545(3) 0.0700(10) Uani 1 1 d . . .
H6' H -0.1361 0.0760 0.6406 0.084 Uiso 1 1 calc R . .
C5" C -0.5946(5) 0.1741(3) 1.3240(3) 0.0752(11) Uani 1 1 d . . .
H5" H -0.5764 0.1606 1.3935 0.090 Uiso 1 1 calc R . .
C4" C -0.3701(4) 0.1877(3) 1.3415(3) 0.0709(11) Uani 1 1 d . . .
H4" H -0.3528 0.1720 1.4100 0.085 Uiso 1 1 calc R . .
C6" C -0.7161(5) 0.1753(3) 1.2674(3) 0.0762(11) Uani 1 1 d . . .
H6" H -0.7828 0.1607 1.2958 0.091 Uiso 1 1 calc R . .
C7" C -0.7413(4) 0.1985(3) 1.1663(3) 0.0738(10) Uani 1 1 d . . .
H7" H -0.8258 0.2000 1.1264 0.089 Uiso 1 1 calc R . .
H1N H -0.7644 0.2127 0.5921 0.091(11) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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
C10A O10 C4A 116.0(2) . . ?
C2N N1 C1N 108.5(2) . . ?
C2N N1 C4A 113.53(19) . . ?
C1N N1 C4A 114.0(2) . . ?
C4A C9A C1 110.8(2) . . ?
C4A C9A C9 110.6(2) . . ?
C1 C9A C9 111.2(2) . . ?
O10 C4A C4 111.1(2) . . ?
O10 C4A C9A 111.5(2) . . ?
C4 C4A C9A 111.0(2) . . ?
O10 C4A N1 100.97(19) . . ?
C4 C4A N1 110.7(2) . . ?
C9A C4A N1 111.23(19) . . ?
C1' C9' C8' 124.2(3) . . ?
C1' C9' C10' 119.1(3) . . ?
C8' C9' C10' 116.7(3) . . ?
C10A C8A C8 120.7(2) . . ?
C10A C8A C9 122.6(2) . . ?
C8 C8A C9 116.6(2) . . ?
C11" C5 C10A 120.6(2) . . ?
C11" C5 C6 125.3(2) . . ?
C10A C5 C6 114.1(2) . . ?
C4A C4 C3 112.4(2) . . ?
C3 C2 C1 111.7(2) . . ?
C8A C10A O10 121.7(2) . . ?
C8A C10A C5 125.3(2) . . ?
O10 C10A C5 112.9(2) . . ?
C2' C1' C9' 117.9(3) . . ?
C2' C1' C9 120.0(3) . . ?
C9' C1' C9 122.0(2) . . ?
C1' C2' C3' 123.5(3) . . ?
C8A C8 C7 111.8(2) . . ?
C8A C9 C1' 112.8(2) . . ?
C8A C9 C9A 113.3(2) . . ?
C1' C9 C9A 111.3(2) . . ?
C2 C1 C9A 112.8(2) . . ?
C2" C1" C9" 117.8(3) . . ?
C2" C1" C11" 122.1(3) . . ?
C9" C1" C11" 120.0(3) . . ?
C5 C6 C7 112.2(2) . . ?
C5 C11" C1" 128.0(3) . . ?
C8 C7 C6 110.8(2) . . ?
C2 C3 C4 110.4(2) . . ?
C7' C8' C9' 121.9(3) . . ?
C8" C9" C1" 123.5(3) . . ?
C8" C9" C10" 117.1(3) . . ?
C1" C9" C10" 119.4(3) . . ?
C4' C10' C5' 121.8(3) . . ?
C4' C10' C9' 119.5(3) . . ?
C5' C10' C9' 118.7(3) . . ?
C1" C2" C3" 122.3(3) . . ?
C3' C4' C10' 120.8(3) . . ?
C6' C5' C10' 121.4(3) . . ?
C4' C3' C2' 119.2(3) . . ?
C7" C8" C9" 121.4(3) . . ?
C8' C7' C6' 120.7(4) . . ?
C4" C10" C5" 121.7(3) . . ?
C4" C10" C9" 119.3(3) . . ?
C5" C10" C9" 119.0(3) . . ?
C4" C3" C2" 120.4(3) . . ?
C5' C6' C7' 120.3(3) . . ?
C6" C5" C10" 122.3(4) . . ?
C3" C4" C10" 120.7(3) . . ?
C5" C6" C7" 118.8(4) . . ?
C8" C7" C6" 121.4(4) . . ?
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
O10 C10A 1.404(3) . ?
O10 C4A 1.428(3) . ?
N1 C2N 1.493(3) . ?
N1 C1N 1.493(3) . ?
N1 C4A 1.531(3) . ?
C9A C4A 1.521(4) . ?
C9A C1 1.544(3) . ?
C9A C9 1.552(3) . ?
C4A C4 1.514(4) . ?
C9' C1' 1.423(4) . ?
C9' C8' 1.423(4) . ?
C9' C10' 1.436(4) . ?
C8A C10A 1.332(4) . ?
C8A C8 1.503(4) . ?
C8A C9 1.515(3) . ?
C5 C11" 1.340(4) . ?
C5 C10A 1.463(4) . ?
C5 C6 1.512(4) . ?
C4 C3 1.531(4) . ?
C2 C3 1.513(4) . ?
C2 C1 1.518(4) . ?
C1' C2' 1.369(4) . ?
C1' C9 1.523(4) . ?
C2' C3' 1.399(4) . ?
C8 C7 1.511(4) . ?
C1" C2" 1.373(4) . ?
C1" C9" 1.430(4) . ?
C1" C11" 1.471(4) . ?
C6 C7 1.522(4) . ?
C8' C7' 1.357(4) . ?
C9" C8" 1.422(4) . ?
C9" C10" 1.433(4) . ?
C10' C4' 1.404(4) . ?
C10' C5' 1.423(4) . ?
C2" C3" 1.409(4) . ?
C4' C3' 1.361(5) . ?
C5' C6' 1.347(5) . ?
C8" C7" 1.369(5) . ?
C7' C6' 1.387(5) . ?
C10" C4" 1.407(5) . ?
C10" C5" 1.415(5) . ?
C3" C4" 1.344(5) . ?
C5" C6" 1.358(5) . ?
C6" C7" 1.401(5) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10A O10 C4A C4 -71.7(3) . . . . ?
C10A O10 C4A C9A 52.7(3) . . . . ?
C10A O10 C4A N1 170.93(19) . . . . ?
C1 C9A C4A O10 -178.1(2) . . . . ?
C9 C9A C4A O10 -54.3(3) . . . . ?
C1 C9A C4A C4 -53.7(3) . . . . ?
C9 C9A C4A C4 70.1(3) . . . . ?
C1 C9A C4A N1 70.0(3) . . . . ?
C9 C9A C4A N1 -166.2(2) . . . . ?
C2N N1 C4A O10 62.7(3) . . . . ?
C1N N1 C4A O10 -62.2(3) . . . . ?
C2N N1 C4A C4 -54.9(3) . . . . ?
C1N N1 C4A C4 -179.9(2) . . . . ?
C2N N1 C4A C9A -178.8(2) . . . . ?
C1N N1 C4A C9A 56.2(3) . . . . ?
O10 C4A C4 C3 -178.8(2) . . . . ?
C9A C4A C4 C3 56.5(3) . . . . ?
N1 C4A C4 C3 -67.5(3) . . . . ?
C8 C8A C10A O10 176.3(2) . . . . ?
C9 C8A C10A O10 -0.3(4) . . . . ?
C8 C8A C10A C5 -7.7(4) . . . . ?
C9 C8A C10A C5 175.7(2) . . . . ?
C4A O10 C10A C8A -25.0(4) . . . . ?
C4A O10 C10A C5 158.5(2) . . . . ?
C11" C5 C10A C8A -179.1(3) . . . . ?
C6 C5 C10A C8A 0.7(4) . . . . ?
C11" C5 C10A O10 -2.8(4) . . . . ?
C6 C5 C10A O10 177.0(2) . . . . ?
C8' C9' C1' C2' 176.2(2) . . . . ?
C10' C9' C1' C2' -2.9(3) . . . . ?
C8' C9' C1' C9 -6.1(4) . . . . ?
C10' C9' C1' C9 174.8(2) . . . . ?
C9' C1' C2' C3' 1.2(4) . . . . ?
C9 C1' C2' C3' -176.5(2) . . . . ?
C10A C8A C8 C7 -18.4(4) . . . . ?
C9 C8A C8 C7 158.4(2) . . . . ?
C10A C8A C9 C1' -131.3(3) . . . . ?
C8 C8A C9 C1' 52.0(3) . . . . ?
C10A C8A C9 C9A -3.8(4) . . . . ?
C8 C8A C9 C9A 179.5(2) . . . . ?
C2' C1' C9 C8A -118.7(3) . . . . ?
C9' C1' C9 C8A 63.6(3) . . . . ?
C2' C1' C9 C9A 112.6(3) . . . . ?
C9' C1' C9 C9A -65.0(3) . . . . ?
C4A C9A C9 C8A 30.1(3) . . . . ?
C1 C9A C9 C8A 153.7(2) . . . . ?
C4A C9A C9 C1' 158.4(2) . . . . ?
C1 C9A C9 C1' -78.0(3) . . . . ?
C3 C2 C1 C9A -53.6(3) . . . . ?
C4A C9A C1 C2 52.9(3) . . . . ?
C9 C9A C1 C2 -70.5(3) . . . . ?
C11" C5 C6 C7 -148.6(3) . . . . ?
C10A C5 C6 C7 31.6(4) . . . . ?
C10A C5 C11" C1" 178.5(3) . . . . ?
C6 C5 C11" C1" -1.3(5) . . . . ?
C2" C1" C11" C5 -41.7(5) . . . . ?
C9" C1" C11" C5 139.7(3) . . . . ?
C8A C8 C7 C6 49.6(3) . . . . ?
C5 C6 C7 C8 -57.0(3) . . . . ?
C1 C2 C3 C4 54.1(3) . . . . ?
C4A C4 C3 C2 -56.3(3) . . . . ?
C1' C9' C8' C7' 179.0(3) . . . . ?
C10' C9' C8' C7' -1.8(4) . . . . ?
C2" C1" C9" C8" -178.3(3) . . . . ?
C11" C1" C9" C8" 0.4(4) . . . . ?
C2" C1" C9" C10" 3.2(4) . . . . ?
C11" C1" C9" C10" -178.1(3) . . . . ?
C1' C9' C10' C4' 2.4(4) . . . . ?
C8' C9' C10' C4' -176.8(2) . . . . ?
C1' C9' C10' C5' -177.0(2) . . . . ?
C8' C9' C10' C5' 3.8(3) . . . . ?
C9" C1" C2" C3" -2.5(5) . . . . ?
C11" C1" C2" C3" 178.8(3) . . . . ?
C5' C10' C4' C3' 179.3(3) . . . . ?
C9' C10' C4' C3' 0.0(4) . . . . ?
C4' C10' C5' C6' 177.5(3) . . . . ?
C9' C10' C5' C6' -3.2(4) . . . . ?
C10' C4' C3' C2' -1.8(4) . . . . ?
C1' C2' C3' C4' 1.2(4) . . . . ?
C1" C9" C8" C7" -179.0(3) . . . . ?
C10" C9" C8" C7" -0.5(5) . . . . ?
C9' C8' C7' C6' -1.1(5) . . . . ?
C8" C9" C10" C4" 179.5(3) . . . . ?
C1" C9" C10" C4" -1.9(4) . . . . ?
C8" C9" C10" C5" -0.6(4) . . . . ?
C1" C9" C10" C5" 177.9(3) . . . . ?
C1" C2" C3" C4" 0.6(5) . . . . ?
C10' C5' C6' C7' 0.3(5) . . . . ?
C8' C7' C6' C5' 1.9(5) . . . . ?
C4" C10" C5" C6" -178.4(3) . . . . ?
C9" C10" C5" C6" 1.8(5) . . . . ?
C2" C3" C4" C10" 0.8(5) . . . . ?
C5" C10" C4" C3" -180.0(3) . . . . ?
C9" C10" C4" C3" -0.1(5) . . . . ?
C10" C5" C6" C7" -1.6(5) . . . . ?
C9" C8" C7" C6" 0.7(5) . . . . ?
C5" C6" C7" C8" 0.4(5) . . . . ?
