#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:50:59 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244047.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_7244047
loop_
_publ_author_name
'Gong, Ming'
'Huang, Mengmeng'
'Li, Yabo'
'Zhang, Jianye'
'Kim, Jung Keun'
'Kim, Jong Seung'
'Wu, Yangjie'
_publ_section_title
;
 Harnessing visible-light energy for unbiased organic
 photoelectrocatalysis: synthesis of N-bearing fused rings
;
_journal_issue                   2
_journal_name_full               'Green Chemistry'
_journal_page_first              837
_journal_page_last               845
_journal_paper_doi               10.1039/D1GC03587H
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C19 H15 N3 O'
_chemical_formula_sum            'C19 H15 N3 O'
_chemical_formula_weight         301.34
_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             2020-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                81.704(6)
_cell_angle_beta                 86.697(7)
_cell_angle_gamma                83.076(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5372(7)
_cell_length_b                   7.8330(5)
_cell_length_c                   13.1572(11)
_cell_measurement_reflns_used    1651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2770
_cell_measurement_theta_min      5.7350
_cell_volume                     762.41(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  35.00   1.00    1.00    --  -33.50  57.00  30.00   87
  2  ω    -71.00  39.00   1.00    1.00    --  -33.50  19.00 -30.00  110
  3  ω     57.00 110.00   1.00    1.00    --   36.47 178.00 -60.00   53
  4  ω     24.00  98.00   1.00    1.00    --   36.47-135.00  -0.00   74
  5  ω      8.00 106.00   1.00    1.00    --   36.47  77.00 150.00   98
  6  ω     57.00 110.00   1.00    1.00    --   36.47 178.00-180.00   53
  7  ω     57.00 110.00   1.00    1.00    --   36.47 178.00  30.00   53
  8  ω     18.00 105.00   1.00    1.00    --   36.47  57.00-180.00   87
  9  ω     57.00 110.00   1.00    1.00    --   36.47 178.00 150.00   53
 10  ω     57.00 110.00   1.00    1.00    --   36.47 178.00  90.00   53
 11  ω    -32.00  55.00   1.00    1.00    --   36.47 -57.00  90.00   87
 12  ω     38.00 124.00   1.00    1.00    --  108.00-134.00 178.00   86
 13  ω    104.00 178.00   1.00    1.00    --  108.00 111.00  30.00   74
 14  ω     79.00 108.00   1.00    1.00    --  108.00-111.00 -30.00   29
 15  ω     38.00  63.00   1.00    1.00    --  108.00-111.00 -30.00   25
 16  ω     50.00 119.00   1.00    1.00    --  108.00 -61.00  90.00   69
 17  ω     91.00 136.00   1.00    1.00    --  108.00 -77.00 -30.00   45
 18  ω    141.00 173.00   1.00    1.00    --  108.00  45.00 120.00   32
 19  ω     93.00 127.00   1.00    1.00    --  108.00  45.00 120.00   34
 20  ω    109.00 135.00   1.00    1.00    --  108.00 -15.00 150.00   26
 21  ω     40.00  75.00   1.00    1.00    --  108.00 -15.00 150.00   35
 22  ω     90.00 115.00   1.00    1.00    --  108.00  45.00-150.00   25
 23  ω    139.00 172.00   1.00    1.00    --  108.00  45.00-150.00   33
 24  ω     44.00 121.00   1.00    1.00    --  108.00 -45.00 -60.00   77
 25  ω     89.00 157.00   1.00    1.00    --  108.00  61.00  90.00   68
 26  ω     38.00  68.00   1.00    1.00    --  108.00 -94.00 -30.00   30
 27  ω     73.00 110.00   1.00    1.00    --  108.00 -94.00 -30.00   37
 28  ω     82.00 171.00   1.00    1.00    --  108.00  30.00-180.00   89
 29  ω     92.00 150.00   1.00    1.00    --  108.00 178.00 -30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1173735000
_diffrn_orient_matrix_UB_12      0.0015659000
_diffrn_orient_matrix_UB_13      -0.0998668000
_diffrn_orient_matrix_UB_21      -0.1686706000
_diffrn_orient_matrix_UB_22      0.0466539000
_diffrn_orient_matrix_UB_23      -0.0636452000
_diffrn_orient_matrix_UB_31      0.0154307000
_diffrn_orient_matrix_UB_32      0.1945284000
_diffrn_orient_matrix_UB_33      -0.0008103000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.046
_diffrn_reflns_theta_max         67.046
_diffrn_reflns_theta_min         3.397
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'blackish colourless'
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0466
_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)+(0.0503P)²+0.0612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2010
_reflns_number_total             2719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1gc03587h2.cif
_cod_data_source_block           202011277
_cod_depositor_comments
'Adding full bibliography for 7244045--7244047.cif.'
_cod_original_cell_volume        762.42(11)
_cod_database_code               7244047
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C30H3O3N2
_chemical_oxdiff_usercomment     r
_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.
;
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.884
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.862
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
C1 C 0.2506(3) 0.9784(3) 0.04602(16) 0.0547(5) Uani 1 1 d . . . . .
C2 C 0.2198(3) 1.1364(3) -0.01786(17) 0.0678(6) Uani 1 1 d . . . . .
H2 H 0.2149 1.1393 -0.0886 0.081 Uiso 1 1 calc R . . . .
C3 C 0.1967(3) 1.2889(3) 0.0255(2) 0.0766(7) Uani 1 1 d . . . . .
H3 H 0.1776 1.3934 -0.0181 0.092 Uiso 1 1 calc R . . . .
C4 C 0.2004(3) 1.2943(3) 0.12936(18) 0.0668(6) Uani 1 1 d . . . . .
H4 H 0.1823 1.3990 0.1561 0.080 Uiso 1 1 calc R . . . .
C5 C 0.2324(2) 1.1367(2) 0.19278(16) 0.0517(5) Uani 1 1 d . . . . .
C6 C 0.2601(2) 0.9829(2) 0.15041(15) 0.0481(5) Uani 1 1 d . . . . .
C7 C 0.2833(2) 0.8322(2) 0.23746(14) 0.0443(4) Uani 1 1 d . . . . .
C8 C 0.3328(2) 0.9302(2) 0.32552(15) 0.0466(5) Uani 1 1 d . . . . .
H8 H 0.4609 0.9424 0.3174 0.056 Uiso 1 1 calc R . . . .
C9 C 0.2938(2) 0.8573(2) 0.43569(14) 0.0443(4) Uani 1 1 d . . . . .
C10 C 0.2439(2) 0.9736(2) 0.50636(15) 0.0481(5) Uani 1 1 d . . . . .
C11 C 0.2082(3) 0.9065(3) 0.60811(16) 0.0572(5) Uani 1 1 d . . . . .
H11 H 0.1754 0.9824 0.6560 0.069 Uiso 1 1 calc R . . . .
C12 C 0.2204(3) 0.7302(3) 0.63970(15) 0.0580(5) Uani 1 1 d . . . . .
H12 H 0.1946 0.6882 0.7081 0.070 Uiso 1 1 calc R . . . .
C13 C 0.2707(3) 0.6163(2) 0.57001(15) 0.0548(5) Uani 1 1 d . . . . .
H13 H 0.2791 0.4972 0.5911 0.066 Uiso 1 1 calc R . . . .
C14 C 0.3085(2) 0.6798(2) 0.46890(15) 0.0499(5) Uani 1 1 d . . . . .
H14 H 0.3445 0.6027 0.4222 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2750(3) 1.2278(2) 0.36418(17) 0.0621(6) Uani 1 1 d . . . . .
H15A H 0.2107 1.3405 0.3414 0.075 Uiso 1 1 calc R . . . .
H15B H 0.4020 1.2392 0.3586 0.075 Uiso 1 1 calc R . . . .
C16 C 0.2205(3) 1.1680(2) 0.47485(16) 0.0587(5) Uani 1 1 d . . . . .
H16A H 0.2901 1.2206 0.5191 0.070 Uiso 1 1 calc R . . . .
H16B H 0.0957 1.2105 0.4864 0.070 Uiso 1 1 calc R . . . .
C17 C 0.4260(3) 0.6934(2) 0.21687(14) 0.0506(5) Uani 1 1 d . . . . .
C18 C 0.1119(3) 0.7558(2) 0.25976(14) 0.0488(5) Uani 1 1 d . . . . .
C19 C 0.2786(3) 0.8075(3) -0.09127(16) 0.0786(7) Uani 1 1 d . . . . .
H19A H 0.3695 0.8737 -0.1253 0.118 Uiso 1 1 calc GR . . . .
H19B H 0.1647 0.8531 -0.1190 0.118 Uiso 1 1 calc GR . . . .
H19C H 0.3056 0.6883 -0.1019 0.118 Uiso 1 1 calc GR . . . .
N1 N 0.5371(3) 0.5867(2) 0.20323(14) 0.0708(5) Uani 1 1 d . . . . .
N2 N -0.0207(2) 0.7010(2) 0.27467(15) 0.0719(5) Uani 1 1 d . . . . .
N3 N 0.2349(2) 1.10235(17) 0.29948(13) 0.0509(4) Uani 1 1 d . . . . .
O1 O 0.2726(2) 0.81868(18) 0.01620(10) 0.0646(4) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C6 C1 C2 117.7(2) . . ?
O1 C1 C2 126.4(2) . . ?
O1 C1 C6 115.95(17) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 118.2 . . ?
C4 C3 C2 123.6(2) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(2) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 N3 129.67(19) . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 N3 110.33(16) . . ?
C1 C6 C5 122.43(18) . . ?
C1 C6 C7 128.89(17) . . ?
C5 C6 C7 108.46(17) . . ?
C6 C7 C8 100.03(14) . . ?
C17 C7 C6 114.16(15) . . ?
C17 C7 C8 111.39(15) . . ?
C17 C7 C18 108.89(15) . . ?
C18 C7 C6 109.55(15) . . ?
C18 C7 C8 112.68(15) . . ?
C7 C8 H8 107.8 . . ?
C9 C8 C7 119.37(14) . . ?
C9 C8 H8 107.8 . . ?
N3 C8 C7 102.27(15) . . ?
N3 C8 H8 107.8 . . ?
N3 C8 C9 111.11(14) . . ?
C10 C9 C8 118.28(16) . . ?
C14 C9 C8 122.12(15) . . ?
C14 C9 C10 119.59(18) . . ?
C9 C10 C16 122.28(18) . . ?
C11 C10 C9 118.34(17) . . ?
C11 C10 C16 119.32(17) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.48(18) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.95(19) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.62(18) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.00(17) . . ?
C13 C14 H14 119.5 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N3 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
N3 C15 C16 109.69(15) . . ?
C10 C16 C15 115.03(16) . . ?
C10 C16 H16A 108.5 . . ?
C10 C16 H16B 108.5 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
N1 C17 C7 178.4(2) . . ?
N2 C18 C7 178.1(2) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
C5 N3 C8 107.28(14) . . ?
C5 N3 C15 123.53(15) . . ?
C15 N3 C8 113.42(16) . . ?
C1 O1 C19 118.08(16) . . ?
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
C1 C2 1.395(3) . ?
C1 C6 1.385(3) . ?
C1 O1 1.353(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.387(2) . ?
C5 N3 1.392(2) . ?
C6 C7 1.523(2) . ?
C7 C8 1.564(2) . ?
C7 C17 1.477(2) . ?
C7 C18 1.485(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.505(2) . ?
C8 N3 1.462(2) . ?
C9 C10 1.399(2) . ?
C9 C14 1.389(2) . ?
C10 C11 1.389(3) . ?
C10 C16 1.511(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.513(3) . ?
C15 N3 1.458(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N1 1.136(2) . ?
C18 N2 1.131(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 O1 1.427(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
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C6 C7 C8 165.69(19) . . . . ?
C1 C6 C7 C17 46.7(3) . . . . ?
C1 C6 C7 C18 -75.7(2) . . . . ?
C2 C1 C6 C5 2.9(3) . . . . ?
C2 C1 C6 C7 176.85(18) . . . . ?
C2 C1 O1 C19 5.0(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 N3 -176.5(2) . . . . ?
C4 C5 C6 C1 -2.5(3) . . . . ?
C4 C5 C6 C7 -177.54(17) . . . . ?
C4 C5 N3 C8 -160.9(2) . . . . ?
C4 C5 N3 C15 -26.0(3) . . . . ?
C5 C6 C7 C8 -19.70(18) . . . . ?
C5 C6 C7 C17 -138.73(17) . . . . ?
C5 C6 C7 C18 98.87(18) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
C6 C1 O1 C19 -174.97(18) . . . . ?
C6 C5 N3 C8 21.9(2) . . . . ?
C6 C5 N3 C15 156.79(17) . . . . ?
C6 C7 C8 C9 154.17(15) . . . . ?
C6 C7 C8 N3 31.13(16) . . . . ?
C7 C8 C9 C10 -145.50(16) . . . . ?
C7 C8 C9 C14 35.5(2) . . . . ?
C7 C8 N3 C5 -33.36(17) . . . . ?
C7 C8 N3 C15 -173.28(15) . . . . ?
C8 C9 C10 C11 -179.86(16) . . . . ?
C8 C9 C10 C16 2.7(3) . . . . ?
C8 C9 C14 C13 -179.48(17) . . . . ?
C9 C8 N3 C5 -161.82(15) . . . . ?
C9 C8 N3 C15 58.26(19) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C9 C10 C16 C15 -6.6(3) . . . . ?
C10 C9 C14 C13 1.5(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C10 C16 C15 175.96(17) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C9 -1.1(3) . . . . ?
C14 C9 C10 C11 -0.8(3) . . . . ?
C14 C9 C10 C16 -178.27(17) . . . . ?
C16 C10 C11 C12 177.24(18) . . . . ?
C16 C15 N3 C5 165.49(17) . . . . ?
C16 C15 N3 C8 -62.0(2) . . . . ?
C17 C7 C8 C9 -84.79(19) . . . . ?
C17 C7 C8 N3 152.17(14) . . . . ?
C18 C7 C8 C9 37.9(2) . . . . ?
C18 C7 C8 N3 -85.11(17) . . . . ?
N3 C5 C6 C1 174.98(17) . . . . ?
N3 C5 C6 C7 0.0(2) . . . . ?
N3 C8 C9 C10 -26.9(2) . . . . ?
N3 C8 C9 C14 154.09(16) . . . . ?
N3 C15 C16 C10 34.4(2) . . . . ?
O1 C1 C2 C3 178.73(19) . . . . ?
O1 C1 C6 C5 -177.12(16) . . . . ?
O1 C1 C6 C7 -3.2(3) . . . . ?
