#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:11:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178461 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/82/4028286.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_4028286
loop_
_publ_author_name
'Yan Yang'
'Fan Ni'
'Wen-Ming Shu'
'Shang-Bo Yu'
'Meng Gao'
'An-Xin Wu'
_publ_section_title
;
 Synthesis of Tetrasubstituted Unsymmetrical 1,4-Enediones via
 Copper-Promoted Autotandem Catalysis and Air As the Oxidant
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5418
_journal_page_last               5426
_journal_paper_doi               10.1021/jo400564f
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C32 H28 N O3'
_chemical_formula_weight         474.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                101.904(4)
_cell_angle_beta                 103.685(4)
_cell_angle_gamma                92.923(4)
_cell_formula_units_Z            2
_cell_length_a                   8.725(2)
_cell_length_b                   10.615(3)
_cell_length_c                   15.382(4)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.47
_cell_volume                     1346.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8685
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9882
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1803P)²+0.1271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2710
_reflns_number_gt                3385
_reflns_number_total             4934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400564f_si_001.cif
_cod_data_source_block           e:\120925b\work\mo_120925b_0m
_cod_original_cell_volume        1347.0(6)
_cod_database_code               4028286
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
C1 C 0.4972(3) -0.1292(2) 0.17615(16) 0.0463(6) Uani 1 1 d . . .
C2 C 0.5396(4) -0.2507(3) 0.1814(3) 0.0725(9) Uani 1 1 d . . .
H2 H 0.6337 -0.2758 0.1682 0.087 Uiso 1 1 calc R . .
C3 C 0.4429(6) -0.3345(4) 0.2060(3) 0.1021(15) Uani 1 1 d . . .
H3 H 0.4722 -0.4166 0.2099 0.122 Uiso 1 1 calc R . .
C4 C 0.3052(6) -0.2999(5) 0.2248(3) 0.1053(16) Uani 1 1 d . . .
H4 H 0.2403 -0.3581 0.2415 0.126 Uiso 1 1 calc R . .
C5 C 0.2619(5) -0.1809(5) 0.2194(3) 0.0925(13) Uani 1 1 d . . .
H5 H 0.1675 -0.1570 0.2327 0.111 Uiso 1 1 calc R . .
C6 C 0.3585(4) -0.0935(3) 0.1938(2) 0.0649(8) Uani 1 1 d . . .
H6 H 0.3282 -0.0120 0.1890 0.078 Uiso 1 1 calc R . .
C7 C 0.7413(3) 0.0120(2) 0.19689(17) 0.0456(6) Uani 1 1 d . . .
C8 C 0.8122(3) -0.0411(3) 0.28046(19) 0.0529(7) Uani 1 1 d . . .
C9 C 0.7636(4) 0.0105(3) 0.36591(19) 0.0659(8) Uani 1 1 d U . .
C10 C 0.8082(5) -0.0443(5) 0.4403(3) 0.1018(14) Uani 1 1 d U . .
H10 H 0.8709 -0.1126 0.4376 0.122 Uiso 1 1 calc R . .
C11 C 0.7590(7) 0.0031(7) 0.5204(3) 0.1265(19) Uani 1 1 d U . .
H11 H 0.7853 -0.0358 0.5701 0.152 Uiso 1 1 calc R . .
C12 C 0.6750(9) 0.1034(8) 0.5246(4) 0.145(2) Uani 1 1 d U . .
H12 H 0.6490 0.1371 0.5794 0.174 Uiso 1 1 calc R . .
C13 C 0.6238(8) 0.1607(7) 0.4508(4) 0.142(2) Uani 1 1 d U . .
H13 H 0.5609 0.2287 0.4543 0.171 Uiso 1 1 calc R . .
C14 C 0.6708(5) 0.1118(4) 0.3721(3) 0.0928(12) Uani 1 1 d U . .
H14 H 0.6389 0.1483 0.3215 0.111 Uiso 1 1 calc R . .
C15 C 0.8262(3) 0.1102(2) 0.17386(17) 0.0471(6) Uani 1 1 d . . .
C16 C 0.9911(3) 0.1514(3) 0.2286(2) 0.0556(7) Uani 1 1 d . . .
C17 C 1.1118(3) 0.1931(3) 0.1832(2) 0.0561(7) Uani 1 1 d U . .
C18 C 1.0951(4) 0.1547(3) 0.0894(2) 0.0694(9) Uani 1 1 d U . .
H18 H 1.0031 0.1050 0.0523 0.083 Uiso 1 1 calc R . .
C19 C 1.2128(5) 0.1891(4) 0.0507(3) 0.0909(12) Uani 1 1 d U . .
H19 H 1.2006 0.1614 -0.0122 0.109 Uiso 1 1 calc R . .
C20 C 1.3473(6) 0.2635(4) 0.1037(5) 0.1071(16) Uani 1 1 d U . .
H20 H 1.4252 0.2886 0.0768 0.128 Uiso 1 1 calc R . .
C21 C 1.3676(5) 0.3013(4) 0.1965(5) 0.1038(15) Uani 1 1 d U . .
H21 H 1.4608 0.3505 0.2325 0.125 Uiso 1 1 calc R . .
C22 C 1.2515(4) 0.2672(3) 0.2378(3) 0.0793(10) Uani 1 1 d U . .
H22 H 1.2663 0.2934 0.3010 0.095 Uiso 1 1 calc R . .
C23 C 0.7485(3) 0.1721(2) 0.10215(17) 0.0464(6) Uani 1 1 d . . .
C24 C 0.7951(3) 0.3115(2) 0.10933(18) 0.0485(6) Uani 1 1 d . . .
C25 C 0.8455(4) 0.4001(3) 0.1938(2) 0.0603(7) Uani 1 1 d . . .
H25 H 0.8543 0.3719 0.2480 0.072 Uiso 1 1 calc R . .
C26 C 0.8825(4) 0.5298(3) 0.1974(2) 0.0730(9) Uani 1 1 d . . .
H26 H 0.9138 0.5885 0.2539 0.088 Uiso 1 1 calc R . .
C27 C 0.8729(4) 0.5716(3) 0.1181(3) 0.0740(9) Uani 1 1 d . . .
H27 H 0.9013 0.6583 0.1208 0.089 Uiso 1 1 calc R . .
C28 C 0.8212(4) 0.4855(3) 0.0338(3) 0.0729(9) Uani 1 1 d . . .
H28 H 0.8123 0.5144 -0.0201 0.088 Uiso 1 1 calc R . .
C29 C 0.7829(4) 0.3567(3) 0.0300(2) 0.0612(7) Uani 1 1 d . . .
H29 H 0.7483 0.2991 -0.0268 0.073 Uiso 1 1 calc R . .
N1 N 0.5966(3) -0.0404(2) 0.14964(15) 0.0512(6) Uani 1 1 d . . .
H1 H 0.5591 -0.0190 0.0984 0.061 Uiso 1 1 calc R . .
O1 O 0.8960(3) -0.1272(2) 0.27207(18) 0.0779(7) Uani 1 1 d . . .
O2 O 1.0340(3) 0.1442(3) 0.30906(16) 0.0857(8) Uani 1 1 d . . .
O3 O 0.6347(2) 0.11509(19) 0.03869(13) 0.0611(6) Uani 1 1 d . . .
C30 C 0.628(3) 0.529(6) 0.481(3) 0.51(4) Uiso 0.50 1 d PD A 1
H30A H 0.5924 0.6139 0.4850 0.761 Uiso 0.50 1 d PR A 1
H30B H 0.6494 0.5097 0.5410 0.761 Uiso 0.50 1 d PR A 1
H30C H 0.5480 0.4663 0.4390 0.761 Uiso 0.50 1 d PR A 1
C31 C 0.781(2) 0.534(5) 0.451(2) 0.342(19) Uiso 0.50 1 d PD A 1
H31A H 0.7653 0.4618 0.3986 0.410 Uiso 0.50 1 d PR A 1
H31B H 0.7954 0.6125 0.4304 0.410 Uiso 0.50 1 d PR A 1
C32 C 0.9288(18) 0.515(4) 0.5184(14) 0.299(14) Uiso 0.50 1 d PD . 1
H32A H 0.9062 0.4498 0.5505 0.359 Uiso 0.50 1 d PR . 1
H32B H 0.9582 0.5969 0.5634 0.359 Uiso 0.50 1 d PR . 1
C30' C 0.668(2) 0.606(3) 0.437(2) 0.279(13) Uiso 0.50 1 d PD B 2
H30D H 0.6244 0.6826 0.4623 0.419 Uiso 0.50 1 d PR B 2
H30E H 0.5872 0.5340 0.4180 0.419 Uiso 0.50 1 d PR B 2
H30F H 0.7051 0.6191 0.3855 0.419 Uiso 0.50 1 d PR B 2
C31' C 0.801(4) 0.574(6) 0.509(2) 0.45(3) Uiso 0.50 1 d PD B 2
H31C H 0.8310 0.6499 0.5588 0.545 Uiso 0.50 1 d PR B 2
H31D H 0.7648 0.5036 0.5329 0.545 Uiso 0.50 1 d PR B 2
C32' C 0.948(3) 0.545(3) 0.478(2) 0.313(16) Uiso 0.50 1 d PD . 2
H32C H 1.0121 0.6243 0.4824 0.375 Uiso 0.50 1 d PR . 2
H32D H 0.9133 0.5025 0.4129 0.375 Uiso 0.50 1 d PR . 2
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
C6 C1 C2 120.1(3) . .
C6 C1 N1 119.4(2) . .
C2 C1 N1 120.4(3) . .
C3 C2 C1 119.6(4) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C4 C3 C2 121.0(4) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.2(4) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C1 C6 C5 119.1(3) . .
C1 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
N1 C7 C15 123.8(2) . .
N1 C7 C8 115.5(2) . .
C15 C7 C8 120.7(2) . .
O1 C8 C9 124.0(3) . .
O1 C8 C7 118.6(3) . .
C9 C8 C7 117.3(2) . .
C10 C9 C14 118.7(4) . .
C10 C9 C8 120.1(4) . .
C14 C9 C8 121.2(3) . .
C9 C10 C11 119.8(5) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 119.5(5) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 123.0(5) . .
C11 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C14 C13 C12 116.8(6) . .
C14 C13 H13 121.6 . .
C12 C13 H13 121.6 . .
C13 C14 C9 122.1(4) . .
C13 C14 H14 119.0 . .
C9 C14 H14 119.0 . .
C7 C15 C23 119.8(2) . .
C7 C15 C16 117.5(2) . .
C23 C15 C16 122.6(2) . .
O2 C16 C15 121.7(3) . .
O2 C16 C17 118.8(3) . .
C15 C16 C17 119.3(2) . .
C18 C17 C22 118.7(3) . .
C18 C17 C16 122.4(3) . .
C22 C17 C16 118.8(3) . .
C19 C18 C17 120.8(4) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C20 C19 C18 120.5(4) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 119.9(4) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C22 121.0(4) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C21 C22 C17 119.2(4) . .
C21 C22 H22 120.4 . .
C17 C22 H22 120.4 . .
O3 C23 C15 121.6(2) . .
O3 C23 C24 118.7(2) . .
C15 C23 C24 119.4(2) . .
C29 C24 C25 118.4(2) . .
C29 C24 C23 119.4(2) . .
C25 C24 C23 122.1(2) . .
C26 C25 C24 120.4(3) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C27 C26 C25 120.1(3) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C28 120.2(3) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 119.7(3) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C24 121.1(3) . .
C28 C29 H29 119.4 . .
C24 C29 H29 119.4 . .
C7 N1 C1 126.0(2) . .
C7 N1 H1 117.0 . .
C1 N1 H1 117.0 . .
C31 C30 H30A 107.3 . .
C31 C30 H30B 109.0 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 112.1 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C31 C30 H30E 80.0 . .
H30A C30 H30E 75.7 . .
H30B C30 H30E 166.9 . .
H30C C30 H30E 57.6 . .
C31 C30 H31D 58.1 . .
H30A C30 H31D 124.8 . .
H30B C30 H31D 50.9 . .
H30C C30 H31D 125.5 . .
H30E C30 H31D 136.6 . .
C32 C31 C30 117.2(17) . .
C32 C31 H31A 106.1 . .
C30 C31 H31A 105.4 . .
C32 C31 H31B 110.5 . .
C30 C31 H31B 109.8 . .
H31A C31 H31B 107.3 . .
C32 C31 H30F 144.9 . .
C30 C31 H30F 87.8 . .
H31A C31 H30F 88.7 . .
H31B C31 H30F 34.6 . .
C32 C31 H31D 62.5 . .
C30 C31 H31D 54.9 . .
H31A C31 H31D 116.7 . .
H31B C31 H31D 135.8 . .
H30F C31 H31D 138.2 . .
C32 C31 H32D 64.7 . .
C30 C31 H32D 165.1 . .
H31A C31 H32D 61.2 . .
H31B C31 H32D 81.7 . .
H30F C31 H32D 97.7 . .
H31D C31 H32D 123.2 . .
C31 C32 C32 117.3(17) . 2_766
C31 C32 H32A 110.1 . .
C32 C32 H32A 108.9 2_766 .
C31 C32 H32B 105.7 . .
C32 C32 H32B 107.0 2_766 .
H32A C32 H32B 107.2 . .
C31 C32 H31D 55.3 . .
C32 C32 H31D 160.8 2_766 .
H32A C32 H31D 63.5 . .
H32B C32 H31D 92.2 . .
C31 C32 H32D 55.9 . .
C32 C32 H32D 61.4 2_766 .
H32A C32 H32D 129.2 . .
H32B C32 H32D 123.4 . .
H31D C32 H32D 108.3 . .
C31' C30' H30A 90.0 . .
C31' C30' H31B 59.0 . .
H30A C30' H31B 145.4 . .
C31' C30' H30D 110.8 . .
H30A C30' H30D 53.4 . .
H31B C30' H30D 120.1 . .
C31' C30' H30E 107.3 . .
H30A C30' H30E 70.1 . .
H31B C30' H30E 130.3 . .
H30D C30' H30E 109.5 . .
C31' C30' H30F 110.2 . .
H30A C30' H30F 158.2 . .
H31B C30' H30F 51.8 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
C32' C31' C30' 114.8(16) . .
C32' C31' H31B 70.1 . .
C30' C31' H31B 46.9 . .
C32' C31' H32B 53.2 . .
C30' C31' H32B 151.3 . .
H31B C31' H32B 109.1 . .
C32' C31' H31C 106.4 . .
C30' C31' H31C 106.8 . .
H31B C31' H31C 107.6 . .
H32B C31' H31C 60.9 . .
C32' C31' H31D 110.5 . .
C30' C31' H31D 110.5 . .
H31B C31' H31D 142.8 . .
H32B C31' H31D 98.2 . .
H31C C31' H31D 107.5 . .
C31' C32' C32' 117.8(17) . 2_766
C31' C32' H32B 59.9 . .
C32' C32' H32B 80.4 2_766 .
C31' C32' H32C 110.2 . .
C32' C32' H32C 108.7 2_766 .
H32B C32' H32C 81.7 . .
C31' C32' H32D 106.4 . .
C32' C32' H32D 106.0 2_766 .
H32B C32' H32D 166.1 . .
H32C C32' H32D 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.357(4) .
C1 C2 1.373(4) .
C1 N1 1.432(3) .
C2 C3 1.363(5) .
C2 H2 0.9300 .
C3 C4 1.352(7) .
C3 H3 0.9300 .
C4 C5 1.350(7) .
C4 H4 0.9300 .
C5 C6 1.398(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N1 1.326(3) .
C7 C15 1.400(3) .
C7 C8 1.520(4) .
C8 O1 1.205(4) .
C8 C9 1.482(4) .
C9 C10 1.373(4) .
C9 C14 1.380(5) .
C10 C11 1.404(7) .
C10 H10 0.9300 .
C11 C12 1.322(9) .
C11 H11 0.9300 .
C12 C13 1.390(8) .
C12 H12 0.9300 .
C13 C14 1.378(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C23 1.449(4) .
C15 C16 1.477(4) .
C16 O2 1.225(3) .
C16 C17 1.491(4) .
C17 C18 1.385(5) .
C17 C22 1.398(4) .
C18 C19 1.372(5) .
C18 H18 0.9300 .
C19 C20 1.361(7) .
C19 H19 0.9300 .
C20 C21 1.366(7) .
C20 H20 0.9300 .
C21 C22 1.386(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O3 1.242(3) .
C23 C24 1.489(4) .
C24 C29 1.383(4) .
C24 C25 1.397(4) .
C25 C26 1.384(4) .
C25 H25 0.9300 .
C26 C27 1.369(5) .
C26 H26 0.9300 .
C27 C28 1.383(5) .
C27 H27 0.9300 .
C28 C29 1.376(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
N1 H1 0.8600 .
C30 C31 1.509(11) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C30 H30E 0.9685 .
C31 C32 1.498(11) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C32 1.506(11) 2_766
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C30' C31' 1.506(11) .
C30' H30A 1.0909 .
C30' H31B 1.1427 .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
C31' C32' 1.497(11) .
C31' H31C 0.9700 .
C31' H31D 0.9700 .
C32' C32' 1.502(11) 2_766
C32' H32C 0.9700 .
C32' H32D 0.9700 .
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_4
C6 C1 C2 C3 -1.1(5) .
N1 C1 C2 C3 -179.5(3) .
C1 C2 C3 C4 0.4(6) .
C2 C3 C4 C5 -0.1(7) .
C3 C4 C5 C6 0.4(6) .
C2 C1 C6 C5 1.5(5) .
N1 C1 C6 C5 179.8(3) .
C4 C5 C6 C1 -1.1(5) .
N1 C7 C8 O1 94.3(3) .
C15 C7 C8 O1 -86.1(3) .
N1 C7 C8 C9 -81.3(3) .
C15 C7 C8 C9 98.3(3) .
O1 C8 C9 C10 -3.1(5) .
C7 C8 C9 C10 172.2(3) .
O1 C8 C9 C14 178.2(3) .
C7 C8 C9 C14 -6.5(4) .
C14 C9 C10 C11 0.1(6) .
C8 C9 C10 C11 -178.6(4) .
C9 C10 C11 C12 -2.5(8) .
C10 C11 C12 C13 4.0(11) .
C11 C12 C13 C14 -2.9(11) .
C12 C13 C14 C9 0.3(9) .
C10 C9 C14 C13 1.0(7) .
C8 C9 C14 C13 179.7(4) .
N1 C7 C15 C23 8.4(4) .
C8 C7 C15 C23 -171.2(2) .
N1 C7 C15 C16 -175.1(2) .
C8 C7 C15 C16 5.3(4) .
C7 C15 C16 O2 -29.0(4) .
C23 C15 C16 O2 147.4(3) .
C7 C15 C16 C17 146.0(2) .
C23 C15 C16 C17 -37.6(4) .
O2 C16 C17 C18 152.3(3) .
C15 C16 C17 C18 -22.9(4) .
O2 C16 C17 C22 -23.8(4) .
C15 C16 C17 C22 161.0(3) .
C22 C17 C18 C19 -0.3(4) .
C16 C17 C18 C19 -176.4(3) .
C17 C18 C19 C20 -1.1(5) .
C18 C19 C20 C21 1.9(6) .
C19 C20 C21 C22 -1.4(6) .
C20 C21 C22 C17 0.0(6) .
C18 C17 C22 C21 0.8(4) .
C16 C17 C22 C21 177.0(3) .
C7 C15 C23 O3 -27.0(4) .
C16 C15 C23 O3 156.6(3) .
C7 C15 C23 C24 146.8(2) .
C16 C15 C23 C24 -29.5(4) .
O3 C23 C24 C29 -35.7(4) .
C15 C23 C24 C29 150.3(3) .
O3 C23 C24 C25 141.8(3) .
C15 C23 C24 C25 -32.2(4) .
C29 C24 C25 C26 -0.2(4) .
C23 C24 C25 C26 -177.7(3) .
C24 C25 C26 C27 -1.3(5) .
C25 C26 C27 C28 2.2(5) .
C26 C27 C28 C29 -1.6(5) .
C27 C28 C29 C24 0.1(5) .
C25 C24 C29 C28 0.8(4) .
C23 C24 C29 C28 178.4(3) .
C15 C7 N1 C1 -171.9(2) .
C8 C7 N1 C1 7.7(4) .
C6 C1 N1 C7 115.7(3) .
C2 C1 N1 C7 -65.9(4) .
C30 C31 C32 C32 164(5) 2_766
C30' C31' C32' C32' -152(5) 2_766
