#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101637.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_4101637
loop_
_publ_author_name
'Zhang, Chun'
'Jiao, Ning'
_publ_section_title
;
 Dioxygen activation under ambient conditions: Cu-catalyzed oxidative
 amidation-diketonization of terminal alkynes leading to alpha-ketoamides.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              28
_journal_page_last               29
_journal_paper_doi               10.1021/ja908911n
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C15 H13 N O2'
_chemical_formula_weight         239.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.899(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6869(12)
_cell_length_b                   13.862(3)
_cell_length_c                   13.166(2)
_cell_measurement_reflns_used    2755
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.219
_cell_measurement_theta_min      5.878
_cell_volume                     1208.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6360
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76123
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.237
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                2005
_reflns_number_total             2330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908911n_si_002.cif
_cod_data_source_block           cd29431
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4101637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4232(4) 0.48356(18) 1.00907(19) 0.0460(6) Uani 1 1 d . . .
N2 N 0.0339(4) 0.28872(19) 0.01932(18) 0.0467(6) Uani 1 1 d . . .
O1 O 0.2806(4) 0.57614(18) 0.87600(18) 0.0666(7) Uani 1 1 d . . .
O2 O 0.7302(3) 0.44966(17) 0.90936(16) 0.0599(6) Uani 1 1 d . . .
O3 O 0.1849(4) 0.19984(19) 0.15420(17) 0.0684(7) Uani 1 1 d . . .
O4 O -0.2692(3) 0.32369(17) 0.11889(17) 0.0581(6) Uani 1 1 d . . .
C1 C 0.4099(4) 0.5206(2) 0.9152(2) 0.0475(7) Uani 1 1 d . . .
C2 C 0.5866(4) 0.4878(2) 0.8596(2) 0.0467(7) Uani 1 1 d . . .
C3 C 0.5785(5) 0.5018(2) 0.7477(2) 0.0481(7) Uani 1 1 d . . .
C4 C 0.3990(5) 0.5049(3) 0.6810(2) 0.0619(9) Uani 1 1 d . . .
H4 H 0.2759 0.5055 0.7063 0.074 Uiso 1 1 calc R . .
C5 C 0.4049(6) 0.5069(3) 0.5767(3) 0.0803(11) Uani 1 1 d . . .
H5 H 0.2847 0.5077 0.5318 0.096 Uiso 1 1 calc R . .
C6 C 0.5841(6) 0.5076(4) 0.5385(3) 0.0836(13) Uani 1 1 d . . .
H6 H 0.5854 0.5091 0.4680 0.100 Uiso 1 1 calc R . .
C7 C 0.7626(6) 0.5062(3) 0.6037(3) 0.0772(11) Uani 1 1 d . . .
H7 H 0.8849 0.5066 0.5776 0.093 Uiso 1 1 calc R . .
C8 C 0.7600(6) 0.5042(3) 0.7082(3) 0.0611(9) Uani 1 1 d . . .
H8 H 0.8811 0.5045 0.7524 0.073 Uiso 1 1 calc R . .
C9 C 0.2943(4) 0.49694(19) 1.0847(2) 0.0423(7) Uani 1 1 d . . .
C10 C 0.3633(5) 0.4658(2) 1.1828(2) 0.0528(8) Uani 1 1 d . . .
H10 H 0.4909 0.4381 1.1972 0.063 Uiso 1 1 calc R . .
C11 C 0.2434(5) 0.4754(3) 1.2600(2) 0.0579(8) Uani 1 1 d . . .
H11 H 0.2914 0.4539 1.3257 0.069 Uiso 1 1 calc R . .
C12 C 0.0548(5) 0.5162(2) 1.2412(2) 0.0496(7) Uani 1 1 d . . .
C13 C -0.0124(5) 0.5459(2) 1.1429(2) 0.0512(7) Uani 1 1 d . . .
H13 H -0.1408 0.5726 1.1287 0.061 Uiso 1 1 calc R . .
C14 C 0.1046(5) 0.5375(2) 1.0642(2) 0.0493(8) Uani 1 1 d . . .
H14 H 0.0559 0.5589 0.9985 0.059 Uiso 1 1 calc R . .
C15 C -0.0777(5) 0.5271(3) 1.3254(3) 0.0686(10) Uani 1 1 d . . .
H15A H -0.0354 0.5827 1.3664 0.103 Uiso 1 1 calc R . .
H15B H -0.0656 0.4706 1.3679 0.103 Uiso 1 1 calc R . .
H15C H -0.2158 0.5350 1.2953 0.103 Uiso 1 1 calc R . .
C16 C 0.0523(4) 0.2521(2) 0.1140(2) 0.0465(7) Uani 1 1 d . . .
C17 C -0.1278(4) 0.2825(2) 0.1691(2) 0.0448(7) Uani 1 1 d . . .
C18 C -0.1278(5) 0.2644(2) 0.2797(2) 0.0483(7) Uani 1 1 d . . .
C19 C 0.0479(5) 0.2535(3) 0.3481(2) 0.0639(9) Uani 1 1 d . . .
H19 H 0.1724 0.2496 0.3243 0.077 Uiso 1 1 calc R . .
C20 C 0.0361(6) 0.2484(4) 0.4517(3) 0.0811(12) Uani 1 1 d . . .
H20 H 0.1543 0.2433 0.4977 0.097 Uiso 1 1 calc R . .
C21 C -0.1449(6) 0.2507(3) 0.4881(3) 0.0781(11) Uani 1 1 d . . .
H21 H -0.1504 0.2476 0.5582 0.094 Uiso 1 1 calc R . .
C22 C -0.3190(6) 0.2577(3) 0.4200(3) 0.0781(11) Uani 1 1 d . . .
H22 H -0.4435 0.2575 0.4440 0.094 Uiso 1 1 calc R . .
C23 C -0.3110(6) 0.2652(3) 0.3170(3) 0.0611(8) Uani 1 1 d . . .
H23 H -0.4301 0.2708 0.2717 0.073 Uiso 1 1 calc R . .
C24 C 0.1670(4) 0.2746(2) -0.0559(2) 0.0426(7) Uani 1 1 d . . .
C25 C 0.0951(5) 0.3011(2) -0.1557(2) 0.0509(7) Uani 1 1 d . . .
H25 H -0.0334 0.3274 -0.1711 0.061 Uiso 1 1 calc R . .
C26 C 0.2129(5) 0.2884(2) -0.2314(2) 0.0566(8) Uani 1 1 d . . .
H26 H 0.1628 0.3061 -0.2982 0.068 Uiso 1 1 calc R . .
C27 C 0.4063(5) 0.2497(2) -0.2112(2) 0.0516(7) Uani 1 1 d . . .
C28 C 0.4745(4) 0.2258(2) -0.1106(2) 0.0498(8) Uani 1 1 d . . .
H28 H 0.6042 0.2009 -0.0946 0.060 Uiso 1 1 calc R . .
C29 C 0.3575(4) 0.2376(2) -0.0328(2) 0.0479(7) Uani 1 1 d . . .
H29 H 0.4074 0.2206 0.0342 0.057 Uiso 1 1 calc R . .
C30 C 0.5349(5) 0.2359(3) -0.2957(3) 0.0683(10) Uani 1 1 d . . .
H30A H 0.6519 0.1983 -0.2704 0.102 Uiso 1 1 calc R . .
H30B H 0.5765 0.2976 -0.3182 0.102 Uiso 1 1 calc R . .
H30C H 0.4581 0.2028 -0.3521 0.102 Uiso 1 1 calc R . .
H1 H 0.535(4) 0.452(2) 1.029(2) 0.046(7) Uiso 1 1 d . . .
H2 H -0.079(5) 0.325(3) 0.000(2) 0.051(9) Uiso 1 1 d . . .
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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 C9 129.3(3) . . ?
C1 N1 H1 114.7(18) . . ?
C9 N1 H1 115.5(18) . . ?
C16 N2 C24 127.3(3) . . ?
C16 N2 H2 116(2) . . ?
C24 N2 H2 116.9(19) . . ?
O1 C1 N1 126.2(3) . . ?
O1 C1 C2 122.1(3) . . ?
N1 C1 C2 111.7(3) . . ?
O2 C2 C3 121.0(3) . . ?
O2 C2 C1 118.4(3) . . ?
C3 C2 C1 120.6(3) . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 C2 117.6(3) . . ?
C4 C3 C2 123.0(3) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.7 . . ?
C14 C9 C10 119.4(3) . . ?
C14 C9 N1 123.2(2) . . ?
C10 C9 N1 117.4(3) . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 C15 120.7(3) . . ?
C11 C12 C15 121.5(3) . . ?
C12 C13 C14 122.3(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C9 C14 C13 119.1(3) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 N2 127.2(3) . . ?
O3 C16 C17 122.0(3) . . ?
N2 C16 C17 110.8(3) . . ?
O4 C17 C18 120.6(3) . . ?
O4 C17 C16 118.0(3) . . ?
C18 C17 C16 121.4(2) . . ?
C23 C18 C19 118.9(3) . . ?
C23 C18 C17 118.0(3) . . ?
C19 C18 C17 122.9(3) . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C18 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C29 C24 C25 120.0(3) . . ?
C29 C24 N2 123.1(3) . . ?
C25 C24 N2 116.9(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 116.9(3) . . ?
C28 C27 C30 122.0(3) . . ?
C26 C27 C30 121.1(3) . . ?
C27 C28 C29 122.5(3) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C24 C29 C28 119.0(3) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C27 C30 H30A 109.4 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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 1.330(4) . ?
N1 C9 1.415(4) . ?
N1 H1 0.87(3) . ?
N2 C16 1.336(4) . ?
N2 C24 1.433(4) . ?
N2 H2 0.91(3) . ?
O1 C1 1.219(3) . ?
O2 C2 1.207(3) . ?
O3 C16 1.209(4) . ?
O4 C17 1.218(3) . ?
C1 C2 1.541(4) . ?
C2 C3 1.479(4) . ?
C3 C8 1.386(5) . ?
C3 C4 1.387(4) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.380(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(4) . ?
C12 C15 1.520(5) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9601 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9601 . ?
C16 C17 1.547(4) . ?
C17 C18 1.478(4) . ?
C18 C23 1.381(5) . ?
C18 C19 1.387(4) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.368(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.364(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(4) . ?
C27 C30 1.509(4) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.91(3) 2.37(4) 3.223(3) 155(3) 1_454
N1 H1 O4 0.87(3) 2.42(3) 3.227(3) 154(2) 1_656
N1 H1 O2 0.87(3) 2.18(3) 2.626(3) 111(2) .
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
C9 N1 C1 O1 1.2(5) . . . . ?
C9 N1 C1 C2 179.0(3) . . . . ?
O1 C1 C2 O2 164.7(3) . . . . ?
N1 C1 C2 O2 -13.2(4) . . . . ?
O1 C1 C2 C3 -15.9(4) . . . . ?
N1 C1 C2 C3 166.2(3) . . . . ?
O2 C2 C3 C8 -23.4(5) . . . . ?
C1 C2 C3 C8 157.3(3) . . . . ?
O2 C2 C3 C4 151.3(3) . . . . ?
C1 C2 C3 C4 -28.0(4) . . . . ?
C8 C3 C4 C5 2.2(5) . . . . ?
C2 C3 C4 C5 -172.4(4) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C5 C6 C7 C8 -0.2(7) . . . . ?
C6 C7 C8 C3 1.2(7) . . . . ?
C4 C3 C8 C7 -2.3(6) . . . . ?
C2 C3 C8 C7 172.7(3) . . . . ?
C1 N1 C9 C14 13.8(5) . . . . ?
C1 N1 C9 C10 -167.4(3) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
N1 C9 C10 C11 -179.0(3) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C10 C11 C12 C15 -180.0(3) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C15 C12 C13 C14 179.7(3) . . . . ?
C10 C9 C14 C13 0.0(4) . . . . ?
N1 C9 C14 C13 178.7(3) . . . . ?
C12 C13 C14 C9 0.8(5) . . . . ?
C24 N2 C16 O3 -0.1(5) . . . . ?
C24 N2 C16 C17 -178.2(2) . . . . ?
O3 C16 C17 O4 -169.8(3) . . . . ?
N2 C16 C17 O4 8.4(4) . . . . ?
O3 C16 C17 C18 11.5(4) . . . . ?
N2 C16 C17 C18 -170.3(3) . . . . ?
O4 C17 C18 C23 20.9(4) . . . . ?
C16 C17 C18 C23 -160.4(3) . . . . ?
O4 C17 C18 C19 -154.4(3) . . . . ?
C16 C17 C18 C19 24.3(5) . . . . ?
C23 C18 C19 C20 -3.1(6) . . . . ?
C17 C18 C19 C20 172.2(4) . . . . ?
C18 C19 C20 C21 2.2(7) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C20 C21 C22 C23 -1.9(7) . . . . ?
C21 C22 C23 C18 0.9(7) . . . . ?
C19 C18 C23 C22 1.6(6) . . . . ?
C17 C18 C23 C22 -173.9(3) . . . . ?
C16 N2 C24 C29 -14.8(5) . . . . ?
C16 N2 C24 C25 165.7(3) . . . . ?
C29 C24 C25 C26 1.3(5) . . . . ?
N2 C24 C25 C26 -179.1(3) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C25 C26 C27 C30 179.9(3) . . . . ?
C26 C27 C28 C29 1.2(5) . . . . ?
C30 C27 C28 C29 -179.5(3) . . . . ?
C25 C24 C29 C28 -1.0(4) . . . . ?
N2 C24 C29 C28 179.5(3) . . . . ?
C27 C28 C29 C24 -0.3(5) . . . . ?
