#------------------------------------------------------------------------------
#$Date: 2020-11-25 00:35:36 +0200 (Wed, 25 Nov 2020) $
#$Revision: 259236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518262.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_4518262
loop_
_publ_author_name
'Liu, Tanggao'
'Xu, Fan'
'Liu, Xiaojuan'
'Huang, Zhiqing'
'Long, Lipeng'
'Xu, Guohai'
'Xiao, Hong'
'Chen, Zhengwang'
_publ_section_title
;
 Switching the Regioselectivity Access to Pyrroles and Isoquinolines from
 Ketoxime Acetates and Ynals
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c05272
_journal_year                    2020
_chemical_formula_moiety         '2(C17 H13 N O)'
_chemical_formula_sum            'C34 H26 N2 O2'
_chemical_formula_weight         494.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-08-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                103.5340(10)
_cell_angle_beta                 93.3480(10)
_cell_angle_gamma                107.2230(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6559(3)
_cell_length_b                   10.0445(3)
_cell_length_c                   14.3756(5)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.402
_cell_measurement_theta_min      2.953
_cell_volume                     1282.47(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18950
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.438
_diffrn_reflns_theta_min         2.953
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       strip
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0402P)²+0.3990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4614
_reflns_number_total             5781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c05272_si_002.cif
_cod_data_source_block           cjl20200715pdsy1_0m
_cod_database_code               4518262
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C26(H26), C18(H18), C20(H20), C31(H31), C34(H34), C33(H33), C22(H22),
 C30(H30), C32(H32), C27(H27), C19(H19), C21(H21), N1(H1), C2(H2A), C5(H5),
 C1(H1A), C15(H15), C13(H13), C17(H17), C4(H4), C10(H10), C16(H16), C9(H9),
 C3(H3), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O -0.20149(12) 0.53272(11) 0.41193(7) 0.0542(3) Uani 1 1 d . . . . .
N2 N -0.02335(11) 0.67720(11) 0.58685(7) 0.0368(2) Uani 1 1 d . . . . .
H2 H -0.0780 0.5926 0.5874 0.044 Uiso 1 1 calc R . . . .
C24 C -0.10820(13) 0.64938(14) 0.41775(9) 0.0374(3) Uani 1 1 d . . . . .
C26 C 0.08273(16) 0.87005(16) 0.53677(11) 0.0492(4) Uani 1 1 d . . . . .
H26 H 0.1098 0.9335 0.4982 0.059 Uiso 1 1 calc R . . . .
C18 C 0.04119(15) 0.77746(15) 0.30683(10) 0.0442(3) Uani 1 1 d . . . . .
H18 H 0.1266 0.7956 0.3478 0.053 Uiso 1 1 calc R . . . .
C25 C -0.01505(14) 0.73132(14) 0.50745(9) 0.0377(3) Uani 1 1 d . . . . .
C20 C -0.0770(2) 0.7954(2) 0.16187(12) 0.0615(4) Uani 1 1 d . . . . .
H20 H -0.0718 0.8254 0.1053 0.074 Uiso 1 1 calc R . . . .
C31 C 0.1765(2) 0.84597(19) 0.92976(11) 0.0606(4) Uani 1 1 d . . . . .
H31 H 0.2285 0.9236 0.9814 0.073 Uiso 1 1 calc R . . . .
C23 C -0.09318(14) 0.70683(14) 0.33072(9) 0.0374(3) Uani 1 1 d . . . . .
C29 C 0.08331(13) 0.75151(14) 0.76013(9) 0.0379(3) Uani 1 1 d . . . . .
C28 C 0.06674(14) 0.77583(14) 0.66437(9) 0.0384(3) Uani 1 1 d . . . . .
C34 C 0.02353(15) 0.61674(15) 0.77653(10) 0.0438(3) Uani 1 1 d . . . . .
H34 H -0.0280 0.5384 0.7252 0.053 Uiso 1 1 calc R . . . .
C33 C 0.03962(18) 0.59746(18) 0.86812(11) 0.0531(4) Uani 1 1 d . . . . .
H33 H -0.0013 0.5064 0.8779 0.064 Uiso 1 1 calc R . . . .
C22 C -0.21933(16) 0.68035(16) 0.26844(10) 0.0459(3) Uani 1 1 d . . . . .
H22 H -0.3100 0.6320 0.2832 0.055 Uiso 1 1 calc R . . . .
C30 C 0.16098(17) 0.86604(16) 0.83880(11) 0.0520(4) Uani 1 1 d . . . . .
H30 H 0.2029 0.9573 0.8296 0.062 Uiso 1 1 calc R . . . .
C32 C 0.11567(18) 0.71180(19) 0.94488(11) 0.0564(4) Uani 1 1 d . . . . .
H32 H 0.1259 0.6986 1.0065 0.068 Uiso 1 1 calc R . . . .
C27 C 0.13313(17) 0.89769(16) 0.63378(11) 0.0521(4) Uani 1 1 d . . . . .
H27 H 0.2000 0.9832 0.6718 0.063 Uiso 1 1 calc R . . . .
C19 C 0.04862(18) 0.82099(18) 0.22239(12) 0.0552(4) Uani 1 1 d . . . . .
H19 H 0.1390 0.8677 0.2065 0.066 Uiso 1 1 calc R . . . .
C21 C -0.21094(19) 0.7253(2) 0.18495(11) 0.0589(4) Uani 1 1 d . . . . .
H21 H -0.2960 0.7083 0.1439 0.071 Uiso 1 1 calc R . . . .
O1 O 0.74575(12) 0.42296(13) 0.60610(8) 0.0653(4) Uani 1 1 d . . . . .
N1 N 0.54235(12) 0.31099(12) 0.43788(8) 0.0398(3) Uani 1 1 d . . . . .
H1 H 0.6239 0.3654 0.4274 0.048 Uiso 1 1 calc R . . . .
C2 C 0.52569(17) 0.08474(17) 0.77146(12) 0.0538(4) Uani 1 1 d . . . . .
H2A H 0.4870 -0.0132 0.7678 0.065 Uiso 1 1 calc R . . . .
C5 C 0.64341(16) 0.37448(16) 0.78271(10) 0.0470(3) Uani 1 1 d . . . . .
H5 H 0.6844 0.4723 0.7869 0.056 Uiso 1 1 calc R . . . .
C12 C 0.40939(14) 0.26183(13) 0.27365(9) 0.0367(3) Uani 1 1 d . . . . .
C1 C 0.54239(15) 0.12965(15) 0.68759(11) 0.0445(3) Uani 1 1 d . . . . .
H1A H 0.5138 0.0621 0.6277 0.053 Uiso 1 1 calc R . . . .
C15 C 0.3824(2) 0.2715(2) 0.08172(11) 0.0599(4) Uani 1 1 d . . . . .
H15 H 0.3736 0.2746 0.0176 0.072 Uiso 1 1 calc R . . . .
C7 C 0.62967(14) 0.33014(15) 0.60539(10) 0.0414(3) Uani 1 1 d . . . . .
C6 C 0.60179(14) 0.27541(14) 0.69300(9) 0.0383(3) Uani 1 1 d . . . . .
C11 C 0.41884(13) 0.24942(13) 0.37277(9) 0.0366(3) Uani 1 1 d . . . . .
C8 C 0.51805(14) 0.27374(14) 0.52275(9) 0.0392(3) Uani 1 1 d . . . . .
C13 C 0.53266(16) 0.31402(16) 0.23095(10) 0.0458(3) Uani 1 1 d . . . . .
H13 H 0.6252 0.3460 0.2668 0.055 Uiso 1 1 calc R . . . .
C17 C 0.27268(16) 0.21486(16) 0.21757(10) 0.0464(3) Uani 1 1 d . . . . .
H17 H 0.1889 0.1795 0.2447 0.056 Uiso 1 1 calc R . . . .
C4 C 0.62450(18) 0.3290(2) 0.86583(11) 0.0574(4) Uani 1 1 d . . . . .
H4 H 0.6513 0.3963 0.9258 0.069 Uiso 1 1 calc R . . . .
C10 C 0.31240(15) 0.17111(15) 0.41746(10) 0.0445(3) Uani 1 1 d . . . . .
H10 H 0.2165 0.1179 0.3899 0.053 Uiso 1 1 calc R . . . .
C16 C 0.25967(18) 0.21986(18) 0.12314(11) 0.0557(4) Uani 1 1 d . . . . .
H16 H 0.1675 0.1882 0.0869 0.067 Uiso 1 1 calc R . . . .
C9 C 0.37383(15) 0.18606(15) 0.51021(10) 0.0437(3) Uani 1 1 d . . . . .
H9 H 0.3267 0.1446 0.5560 0.052 Uiso 1 1 calc R . . . .
C3 C 0.56588(18) 0.1839(2) 0.86004(12) 0.0577(4) Uani 1 1 d . . . . .
H3 H 0.5536 0.1532 0.9161 0.069 Uiso 1 1 calc R . . . .
C14 C 0.51856(18) 0.31862(19) 0.13595(11) 0.0571(4) Uani 1 1 d . . . . .
H14 H 0.6017 0.3539 0.1081 0.068 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
C25 N2 H2 124.7 . . ?
C28 N2 H2 124.7 . . ?
C28 N2 C25 110.51(11) . . ?
O2 C24 C25 120.85(12) . . ?
O2 C24 C23 119.17(11) . . ?
C25 C24 C23 119.97(11) . . ?
C25 C26 H26 126.1 . . ?
C25 C26 C27 107.78(12) . . ?
C27 C26 H26 126.1 . . ?
C23 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C23 120.29(14) . . ?
N2 C25 C24 120.62(11) . . ?
N2 C25 C26 106.76(11) . . ?
C26 C25 C24 132.39(12) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.96(14) . . ?
C21 C20 H20 120.0 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.44(15) . . ?
C32 C31 H31 119.8 . . ?
C18 C23 C24 122.95(12) . . ?
C22 C23 C24 117.96(12) . . ?
C22 C23 C18 118.98(12) . . ?
C34 C29 C28 122.17(12) . . ?
C34 C29 C30 117.84(13) . . ?
C30 C29 C28 119.99(12) . . ?
N2 C28 C29 124.11(11) . . ?
N2 C28 C27 106.69(12) . . ?
C27 C28 C29 129.19(12) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.84(13) . . ?
C33 C34 H34 119.6 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.50(15) . . ?
C32 C33 H33 119.8 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.31(14) . . ?
C21 C22 H22 119.8 . . ?
C31 C30 C29 120.97(15) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.42(15) . . ?
C33 C32 H32 120.3 . . ?
C26 C27 C28 108.24(12) . . ?
C26 C27 H27 125.9 . . ?
C28 C27 H27 125.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.18(14) . . ?
C20 C19 H19 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.28(15) . . ?
C22 C21 H21 119.9 . . ?
C11 N1 H1 125.0 . . ?
C11 N1 C8 110.08(11) . . ?
C8 N1 H1 125.0 . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C3 C2 C1 120.37(15) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.42(14) . . ?
C13 C12 C11 122.49(12) . . ?
C13 C12 C17 118.07(12) . . ?
C17 C12 C11 119.39(12) . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 C6 119.90(14) . . ?
C6 C1 H1A 120.0 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.54(14) . . ?
C14 C15 H15 120.2 . . ?
O1 C7 C6 119.43(12) . . ?
O1 C7 C8 121.63(12) . . ?
C8 C7 C6 118.93(11) . . ?
C5 C6 C1 119.30(13) . . ?
C5 C6 C7 118.16(12) . . ?
C1 C6 C7 122.48(12) . . ?
N1 C11 C12 124.07(11) . . ?
N1 C11 C10 107.13(11) . . ?
C10 C11 C12 128.74(12) . . ?
N1 C8 C7 121.34(11) . . ?
N1 C8 C9 106.95(11) . . ?
C9 C8 C7 131.62(12) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.40(13) . . ?
C14 C13 H13 119.8 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.13(14) . . ?
C16 C17 H17 119.4 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.04(15) . . ?
C3 C4 H4 120.0 . . ?
C11 C10 H10 126.0 . . ?
C9 C10 C11 108.02(12) . . ?
C9 C10 H10 126.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.22(14) . . ?
C17 C16 H16 119.9 . . ?
C8 C9 H9 126.1 . . ?
C10 C9 C8 107.82(12) . . ?
C10 C9 H9 126.1 . . ?
C2 C3 C4 119.97(14) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.62(15) . . ?
C13 C14 H14 119.7 . . ?
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
O2 C24 1.2295(15) . ?
N2 H2 0.8600 . ?
N2 C25 1.3711(16) . ?
N2 C28 1.3564(16) . ?
C24 C25 1.4417(18) . ?
C24 C23 1.4929(17) . ?
C26 H26 0.9300 . ?
C26 C25 1.3822(18) . ?
C26 C27 1.385(2) . ?
C18 H18 0.9300 . ?
C18 C23 1.3877(18) . ?
C18 C19 1.382(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.372(2) . ?
C20 C21 1.378(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.375(2) . ?
C31 C32 1.375(2) . ?
C23 C22 1.3876(18) . ?
C29 C28 1.4612(18) . ?
C29 C34 1.3870(19) . ?
C29 C30 1.3951(19) . ?
C28 C27 1.3866(19) . ?
C34 H34 0.9300 . ?
C34 C33 1.381(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.374(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.376(2) . ?
C30 H30 0.9300 . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
O1 C7 1.2252(16) . ?
N1 H1 0.8600 . ?
N1 C11 1.3574(16) . ?
N1 C8 1.3707(16) . ?
C2 H2A 0.9300 . ?
C2 C1 1.385(2) . ?
C2 C3 1.373(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3846(19) . ?
C5 C4 1.379(2) . ?
C12 C11 1.4591(17) . ?
C12 C13 1.3909(19) . ?
C12 C17 1.3943(18) . ?
C1 H1A 0.9300 . ?
C1 C6 1.3867(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(2) . ?
C15 C14 1.378(2) . ?
C7 C6 1.4956(18) . ?
C7 C8 1.4380(18) . ?
C11 C10 1.3866(18) . ?
C8 C9 1.3847(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.370(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.3831(19) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
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
O2 C24 C25 N2 3.5(2) . . . . ?
O2 C24 C25 C26 -170.32(16) . . . . ?
O2 C24 C23 C18 -141.01(14) . . . . ?
O2 C24 C23 C22 35.11(19) . . . . ?
N2 C28 C27 C26 -0.62(17) . . . . ?
C24 C23 C22 C21 -177.10(13) . . . . ?
C18 C23 C22 C21 -0.8(2) . . . . ?
C25 N2 C28 C29 -179.99(12) . . . . ?
C25 N2 C28 C27 0.88(16) . . . . ?
C25 C24 C23 C18 39.70(19) . . . . ?
C25 C24 C23 C22 -144.19(13) . . . . ?
C25 C26 C27 C28 0.15(19) . . . . ?
C23 C24 C25 N2 -177.25(11) . . . . ?
C23 C24 C25 C26 9.0(2) . . . . ?
C23 C18 C19 C20 0.4(2) . . . . ?
C23 C22 C21 C20 0.8(2) . . . . ?
C29 C28 C27 C26 -179.70(14) . . . . ?
C29 C34 C33 C32 -0.1(2) . . . . ?
C28 N2 C25 C24 -176.00(12) . . . . ?
C28 N2 C25 C26 -0.79(16) . . . . ?
C28 C29 C34 C33 -179.25(13) . . . . ?
C28 C29 C30 C31 179.25(14) . . . . ?
C34 C29 C28 N2 9.6(2) . . . . ?
C34 C29 C28 C27 -171.51(15) . . . . ?
C34 C29 C30 C31 -0.6(2) . . . . ?
C34 C33 C32 C31 -0.3(3) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C30 C29 C28 N2 -170.25(13) . . . . ?
C30 C29 C28 C27 8.7(2) . . . . ?
C30 C29 C34 C33 0.6(2) . . . . ?
C32 C31 C30 C29 0.1(3) . . . . ?
C27 C26 C25 N2 0.37(17) . . . . ?
C27 C26 C25 C24 174.80(15) . . . . ?
C19 C18 C23 C24 176.30(13) . . . . ?
C19 C18 C23 C22 0.2(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C21 C20 C19 C18 -0.4(3) . . . . ?
O1 C7 C6 C5 41.5(2) . . . . ?
O1 C7 C6 C1 -135.50(15) . . . . ?
O1 C7 C8 N1 6.5(2) . . . . ?
O1 C7 C8 C9 -169.60(16) . . . . ?
N1 C11 C10 C9 -0.21(16) . . . . ?
N1 C8 C9 C10 0.07(16) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C1 C6 C7 176.83(13) . . . . ?
C5 C4 C3 C2 -0.3(2) . . . . ?
C12 C11 C10 C9 176.90(13) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C12 C17 C16 C15 0.1(2) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C7 C8 C9 C10 176.59(15) . . . . ?
C6 C5 C4 C3 1.0(2) . . . . ?
C6 C7 C8 N1 -174.49(12) . . . . ?
C6 C7 C8 C9 9.4(2) . . . . ?
C11 N1 C8 C7 -177.16(12) . . . . ?
C11 N1 C8 C9 -0.21(16) . . . . ?
C11 C12 C13 C14 177.52(14) . . . . ?
C11 C12 C17 C16 -177.62(13) . . . . ?
C11 C10 C9 C8 0.09(17) . . . . ?
C8 N1 C11 C12 -177.02(12) . . . . ?
C8 N1 C11 C10 0.27(15) . . . . ?
C8 C7 C6 C5 -137.51(14) . . . . ?
C8 C7 C6 C1 45.46(19) . . . . ?
C13 C12 C11 N1 12.9(2) . . . . ?
C13 C12 C11 C10 -163.76(14) . . . . ?
C13 C12 C17 C16 0.0(2) . . . . ?
C17 C12 C11 N1 -169.62(13) . . . . ?
C17 C12 C11 C10 13.7(2) . . . . ?
C17 C12 C13 C14 0.0(2) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C4 C5 C6 C7 -177.88(14) . . . . ?
C16 C15 C14 C13 0.2(3) . . . . ?
C3 C2 C1 C6 0.8(2) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
