#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/45/7204535.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_7204535
loop_
_publ_author_name
'Bulman Page, Philip C.'
'Allin, Steven M.'
'Maddocks, Suzanne J.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 New ligands for asymmetric diethylzinc additions to aromatic
 aldehydes, demonstrating substrate-dependent nonlinear effects
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2827
_journal_paper_doi               10.1039/b208810j
_journal_year                    2002
_chemical_formula_sum            'C35.67 H33.33 N1.33 O1.33'
_chemical_formula_weight         501.97
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   27.263(2)
_cell_length_b                   27.263(2)
_cell_length_c                   9.4764(10)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.31
_cell_volume                     6099.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17684
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, G.M.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2406
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6360
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0694
_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)+(0.0667P)²+11.2484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                4805
_reflns_number_total             6360
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b208810j.txt
_cod_data_source_block           4
_cod_original_cell_volume        6099.7(9)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7204535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
N1 N 0.44995(11) 0.22528(12) 0.3537(3) 0.0377(6) Uani 1 1 d . . .
C1 C 0.42597(16) 0.19873(16) 0.2179(3) 0.0466(8) Uani 1 1 d . . .
H1A H 0.4523 0.2075 0.1376 0.056 Uiso 1 1 calc R . .
H1B H 0.3882 0.1929 0.1925 0.056 Uiso 1 1 calc R . .
C2 C 0.42930(14) 0.16471(13) 0.3357(3) 0.0375(7) Uani 1 1 d . . .
H2 H 0.3921 0.1397 0.3828 0.045 Uiso 1 1 calc R . .
C3 C 0.47109(14) 0.14317(15) 0.3461(4) 0.0422(8) Uani 1 1 d . . .
O1 O 0.48767(12) 0.14494(13) 0.4916(3) 0.0600(7) Uani 1 1 d . . .
C4 C 0.4429(2) 0.1094(3) 0.5860(4) 0.0786(15) Uani 1 1 d . . .
H4A H 0.4581 0.1134 0.6817 0.118 Uiso 1 1 calc R . .
H4B H 0.4260 0.0699 0.5557 0.118 Uiso 1 1 calc R . .
H4C H 0.4139 0.1206 0.5853 0.118 Uiso 1 1 calc R . .
C5 C 0.52625(16) 0.18044(15) 0.2682(5) 0.0588(11) Uani 1 1 d . . .
C6 C 0.52780(19) 0.18052(16) 0.1233(5) 0.0672(13) Uani 1 1 d . . .
H6 H 0.4939 0.1579 0.0718 0.081 Uiso 1 1 calc R . .
C7 C 0.5788(3) 0.2136(2) 0.0503(8) 0.107(3) Uani 1 1 d . . .
H7 H 0.5800 0.2145 -0.0499 0.128 Uiso 1 1 calc R . .
C8 C 0.6282(2) 0.24566(17) 0.1317(9) 0.096(2) Uani 1 1 d . . .
H8 H 0.6634 0.2685 0.0853 0.115 Uiso 1 1 calc R . .
C9 C 0.6266(2) 0.2444(2) 0.2735(10) 0.105(3) Uani 1 1 d . . .
H9 H 0.6602 0.2658 0.3267 0.126 Uiso 1 1 calc R . .
C10 C 0.57696(16) 0.21252(17) 0.3391(8) 0.0809(17) Uani 1 1 d . . .
H10 H 0.5766 0.2119 0.4393 0.097 Uiso 1 1 calc R . .
C11 C 0.44547(13) 0.08251(14) 0.2918(3) 0.0379(7) Uani 1 1 d . . .
C12 C 0.47460(15) 0.05346(15) 0.3188(3) 0.0436(8) Uani 1 1 d . . .
H12 H 0.5100 0.0723 0.3665 0.052 Uiso 1 1 calc R . .
C13 C 0.45308(17) -0.00165(16) 0.2780(4) 0.0508(9) Uani 1 1 d . . .
H13 H 0.4741 -0.0203 0.2947 0.061 Uiso 1 1 calc R . .
C14 C 0.40083(18) -0.03044(16) 0.2124(4) 0.0514(9) Uani 1 1 d . . .
H14 H 0.3847 -0.0695 0.1901 0.062 Uiso 1 1 calc R . .
C15 C 0.37232(16) -0.00209(16) 0.1795(4) 0.0497(8) Uani 1 1 d . . .
H15 H 0.3376 -0.0210 0.1290 0.060 Uiso 1 1 calc R . .
C16 C 0.39388(15) 0.05363(15) 0.2196(3) 0.0431(8) Uani 1 1 d . . .
H16 H 0.3735 0.0726 0.1980 0.052 Uiso 1 1 calc R . .
C17 C 0.41746(13) 0.24629(13) 0.4383(3) 0.0348(6) Uani 1 1 d . . .
C18 C 0.44612(14) 0.26334(14) 0.5841(3) 0.0386(7) Uani 1 1 d . . .
C19 C 0.4959(2) 0.2629(3) 0.6121(5) 0.0841(16) Uani 1 1 d . . .
H19 H 0.5126 0.2511 0.5418 0.101 Uiso 1 1 calc R . .
C20 C 0.5210(3) 0.2800(3) 0.7450(6) 0.110(2) Uani 1 1 d . . .
H20 H 0.5556 0.2807 0.7629 0.132 Uiso 1 1 calc R . .
C21 C 0.4971(2) 0.2959(2) 0.8509(5) 0.0810(15) Uani 1 1 d . . .
H21 H 0.5134 0.3049 0.9425 0.097 Uiso 1 1 calc R . .
C22 C 0.44981(17) 0.29848(19) 0.8214(4) 0.0591(10) Uani 1 1 d . . .
H22 H 0.4340 0.3116 0.8909 0.071 Uiso 1 1 calc R . .
C23 C 0.42445(15) 0.28188(16) 0.6896(4) 0.0470(8) Uani 1 1 d . . .
H23 H 0.3909 0.2834 0.6715 0.056 Uiso 1 1 calc R . .
C24 C 0.42668(13) 0.30085(13) 0.3654(3) 0.0367(7) Uani 1 1 d . . .
C25 C 0.47048(16) 0.32974(15) 0.2712(4) 0.0487(8) Uani 1 1 d . . .
H25 H 0.4957 0.3161 0.2518 0.058 Uiso 1 1 calc R . .
C26 C 0.47840(18) 0.37864(16) 0.2039(4) 0.0583(10) Uani 1 1 d . . .
H26 H 0.5086 0.3978 0.1387 0.070 Uiso 1 1 calc R . .
C27 C 0.44273(17) 0.39913(15) 0.2315(4) 0.0542(9) Uani 1 1 d . . .
H27 H 0.4473 0.4318 0.1840 0.065 Uiso 1 1 calc R . .
C28 C 0.39998(17) 0.37168(15) 0.3295(4) 0.0511(9) Uani 1 1 d . . .
H28 H 0.3762 0.3867 0.3521 0.061 Uiso 1 1 calc R . .
C29 C 0.39130(16) 0.32312(15) 0.3949(4) 0.0473(8) Uani 1 1 d . . .
H29 H 0.3612 0.3045 0.4605 0.057 Uiso 1 1 calc R . .
C30 C 0.35437(13) 0.20195(13) 0.4502(3) 0.0354(6) Uani 1 1 d . . .
C31 C 0.31575(14) 0.19617(16) 0.3469(4) 0.0434(8) Uani 1 1 d . . .
H31 H 0.3281 0.2218 0.2696 0.052 Uiso 1 1 calc R . .
C32 C 0.25922(15) 0.15351(17) 0.3544(4) 0.0550(10) Uani 1 1 d . . .
H32 H 0.2336 0.1500 0.2819 0.066 Uiso 1 1 calc R . .
C33 C 0.24045(16) 0.11651(17) 0.4665(5) 0.0586(10) Uani 1 1 d . . .
H33 H 0.2018 0.0878 0.4723 0.070 Uiso 1 1 calc R . .
C34 C 0.27800(16) 0.12134(15) 0.5705(4) 0.0511(9) Uani 1 1 d . . .
H34 H 0.2651 0.0957 0.6477 0.061 Uiso 1 1 calc R . .
C35 C 0.33460(15) 0.16357(13) 0.5631(4) 0.0407(7) Uani 1 1 d . . .
H35 H 0.3601 0.1664 0.6352 0.049 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'
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 60.9(2) . . ?
C1 N1 C17 117.1(3) . . ?
C2 N1 C17 121.6(2) . . ?
N1 C1 C2 59.7(2) . . ?
N1 C2 C1 59.4(2) . . ?
N1 C2 C3 119.2(3) . . ?
C1 C2 C3 125.5(3) . . ?
O1 C3 C5 104.6(3) . . ?
O1 C3 C2 109.3(3) . . ?
C5 C3 C2 113.1(3) . . ?
O1 C3 C11 108.9(3) . . ?
C5 C3 C11 108.9(3) . . ?
C2 C3 C11 111.7(3) . . ?
C4 O1 C3 115.3(3) . . ?
C6 C5 C10 117.6(4) . . ?
C6 C5 C3 120.4(4) . . ?
C10 C5 C3 121.9(5) . . ?
C5 C6 C7 120.9(5) . . ?
C6 C7 C8 117.4(6) . . ?
C9 C8 C7 121.3(5) . . ?
C10 C9 C8 119.4(6) . . ?
C9 C10 C5 123.3(7) . . ?
C12 C11 C16 117.8(3) . . ?
C12 C11 C3 118.0(3) . . ?
C16 C11 C3 124.1(3) . . ?
C13 C12 C11 121.2(3) . . ?
C12 C13 C14 120.3(3) . . ?
C15 C14 C13 119.5(3) . . ?
C14 C15 C16 120.4(4) . . ?
C15 C16 C11 120.6(3) . . ?
N1 C17 C30 112.4(2) . . ?
N1 C17 C18 106.7(2) . . ?
C30 C17 C18 111.8(3) . . ?
N1 C17 C24 106.6(2) . . ?
C30 C17 C24 111.8(3) . . ?
C18 C17 C24 107.3(2) . . ?
C23 C18 C19 117.7(3) . . ?
C23 C18 C17 121.0(3) . . ?
C19 C18 C17 121.3(3) . . ?
C18 C19 C20 119.1(4) . . ?
C21 C20 C19 122.1(5) . . ?
C22 C21 C20 118.5(4) . . ?
C21 C22 C23 120.0(4) . . ?
C18 C23 C22 122.4(3) . . ?
C25 C24 C29 118.0(3) . . ?
C25 C24 C17 121.2(3) . . ?
C29 C24 C17 120.8(3) . . ?
C24 C25 C26 121.2(4) . . ?
C27 C26 C25 120.1(4) . . ?
C26 C27 C28 119.1(3) . . ?
C29 C28 C27 121.2(4) . . ?
C28 C29 C24 120.3(3) . . ?
C31 C30 C35 117.8(3) . . ?
C31 C30 C17 121.7(3) . . ?
C35 C30 C17 120.4(3) . . ?
C30 C31 C32 121.3(4) . . ?
C33 C32 C31 120.1(4) . . ?
C32 C33 C34 119.7(3) . . ?
C33 C34 C35 120.4(4) . . ?
C34 C35 C30 120.6(3) . . ?
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 1.460(4) . ?
N1 C2 1.464(4) . ?
N1 C17 1.504(4) . ?
C1 C2 1.483(5) . ?
C2 C3 1.523(5) . ?
C3 O1 1.444(4) . ?
C3 C5 1.520(5) . ?
C3 C11 1.527(5) . ?
O1 C4 1.431(6) . ?
C5 C6 1.374(7) . ?
C5 C10 1.385(6) . ?
C6 C7 1.404(6) . ?
C7 C8 1.414(10) . ?
C8 C9 1.344(10) . ?
C9 C10 1.340(8) . ?
C11 C12 1.397(5) . ?
C11 C16 1.399(5) . ?
C12 C13 1.368(5) . ?
C13 C14 1.383(6) . ?
C14 C15 1.378(5) . ?
C15 C16 1.380(5) . ?
C17 C30 1.534(4) . ?
C17 C18 1.541(4) . ?
C17 C24 1.543(4) . ?
C18 C23 1.379(5) . ?
C18 C19 1.388(6) . ?
C19 C20 1.397(6) . ?
C20 C21 1.379(8) . ?
C21 C22 1.354(6) . ?
C22 C23 1.389(5) . ?
C24 C25 1.379(5) . ?
C24 C29 1.401(5) . ?
C25 C26 1.394(5) . ?
C26 C27 1.367(6) . ?
C27 C28 1.382(6) . ?
C28 C29 1.371(5) . ?
C30 C31 1.388(5) . ?
C30 C35 1.402(5) . ?
C31 C32 1.393(5) . ?
C32 C33 1.376(6) . ?
C33 C34 1.379(6) . ?
C34 C35 1.391(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
C17 N1 C1 C2 -112.9(3) . . . . ?
C17 N1 C2 C1 105.6(3) . . . . ?
C1 N1 C2 C3 116.3(3) . . . . ?
C17 N1 C2 C3 -138.0(3) . . . . ?
N1 C1 C2 C3 -105.9(3) . . . . ?
N1 C2 C3 O1 72.5(4) . . . . ?
C1 C2 C3 O1 144.0(3) . . . . ?
N1 C2 C3 C5 -43.6(4) . . . . ?
C1 C2 C3 C5 27.9(5) . . . . ?
N1 C2 C3 C11 -166.8(3) . . . . ?
C1 C2 C3 C11 -95.4(4) . . . . ?
C5 C3 O1 C4 -175.8(3) . . . . ?
C2 C3 O1 C4 62.8(4) . . . . ?
C11 C3 O1 C4 -59.5(4) . . . . ?
O1 C3 C5 C6 168.4(3) . . . . ?
C2 C3 C5 C6 -72.8(4) . . . . ?
C11 C3 C5 C6 52.0(4) . . . . ?
O1 C3 C5 C10 -7.6(4) . . . . ?
C2 C3 C5 C10 111.3(4) . . . . ?
C11 C3 C5 C10 -123.9(3) . . . . ?
C10 C5 C6 C7 -2.2(6) . . . . ?
C3 C5 C6 C7 -178.3(3) . . . . ?
C5 C6 C7 C8 1.4(6) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
C7 C8 C9 C10 -0.6(8) . . . . ?
C8 C9 C10 C5 -0.3(7) . . . . ?
C6 C5 C10 C9 1.8(6) . . . . ?
C3 C5 C10 C9 177.8(4) . . . . ?
O1 C3 C11 C12 -47.4(4) . . . . ?
C5 C3 C11 C12 66.2(4) . . . . ?
C2 C3 C11 C12 -168.2(3) . . . . ?
O1 C3 C11 C16 130.9(3) . . . . ?
C5 C3 C11 C16 -115.5(4) . . . . ?
C2 C3 C11 C16 10.1(4) . . . . ?
C16 C11 C12 C13 -0.9(5) . . . . ?
C3 C11 C12 C13 177.5(3) . . . . ?
C11 C12 C13 C14 -2.0(5) . . . . ?
C12 C13 C14 C15 4.5(5) . . . . ?
C13 C14 C15 C16 -4.1(5) . . . . ?
C14 C15 C16 C11 1.2(5) . . . . ?
C12 C11 C16 C15 1.3(5) . . . . ?
C3 C11 C16 C15 -177.0(3) . . . . ?
C1 N1 C17 C30 48.4(4) . . . . ?
C2 N1 C17 C30 -22.6(4) . . . . ?
C1 N1 C17 C18 171.2(3) . . . . ?
C2 N1 C17 C18 100.3(3) . . . . ?
C1 N1 C17 C24 -74.4(3) . . . . ?
C2 N1 C17 C24 -145.4(3) . . . . ?
N1 C17 C18 C23 -176.8(3) . . . . ?
C30 C17 C18 C23 -53.5(4) . . . . ?
C24 C17 C18 C23 69.3(4) . . . . ?
N1 C17 C18 C19 6.0(5) . . . . ?
C30 C17 C18 C19 129.2(4) . . . . ?
C24 C17 C18 C19 -107.9(4) . . . . ?
C23 C18 C19 C20 1.2(8) . . . . ?
C17 C18 C19 C20 178.5(5) . . . . ?
C18 C19 C20 C21 1.8(11) . . . . ?
C19 C20 C21 C22 -4.4(10) . . . . ?
C20 C21 C22 C23 4.0(8) . . . . ?
C19 C18 C23 C22 -1.5(6) . . . . ?
C17 C18 C23 C22 -178.9(3) . . . . ?
C21 C22 C23 C18 -1.1(6) . . . . ?
N1 C17 C24 C25 -17.6(4) . . . . ?
C30 C17 C24 C25 -140.7(3) . . . . ?
C18 C17 C24 C25 96.4(3) . . . . ?
N1 C17 C24 C29 163.6(3) . . . . ?
C30 C17 C24 C29 40.4(4) . . . . ?
C18 C17 C24 C29 -82.5(3) . . . . ?
C29 C24 C25 C26 -1.9(5) . . . . ?
C17 C24 C25 C26 179.2(3) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C28 1.8(6) . . . . ?
C26 C27 C28 C29 -2.7(6) . . . . ?
C27 C28 C29 C24 1.3(6) . . . . ?
C25 C24 C29 C28 1.0(5) . . . . ?
C17 C24 C29 C28 179.9(3) . . . . ?
N1 C17 C30 C31 -85.5(4) . . . . ?
C18 C17 C30 C31 154.6(3) . . . . ?
C24 C17 C30 C31 34.3(4) . . . . ?
N1 C17 C30 C35 90.7(3) . . . . ?
C18 C17 C30 C35 -29.2(4) . . . . ?
C24 C17 C30 C35 -149.5(3) . . . . ?
C35 C30 C31 C32 -0.3(5) . . . . ?
C17 C30 C31 C32 176.0(3) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C33 C34 C35 C30 0.2(5) . . . . ?
C31 C30 C35 C34 -0.2(5) . . . . ?
C17 C30 C35 C34 -176.5(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21189871
