#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:06:38 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060690.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_7060690
loop_
_publ_author_name
'Yadav, Rahul'
'Parvin, Tasneem'
_publ_section_title
;
 Multicomponent synthesis of styryl linked
 benzo[h]pyrazolo[3,4-b]quinoline-5,6(10H)-diones by liquid assisted
 grinding
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10388
_journal_page_last               10395
_journal_paper_doi               10.1039/D1NJ00770J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C29 H18 Br N3 O2'
_chemical_formula_sum            'C29 H18 Br N3 O2'
_chemical_formula_weight         520.37
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                110.376(2)
_cell_angle_beta                 102.926(2)
_cell_angle_gamma                108.235(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6575(7)
_cell_length_b                   10.8837(7)
_cell_length_c                   11.6850(8)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.996
_cell_measurement_theta_min      2.959
_cell_volume                     1119.38(13)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.1223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14398
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.959
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0570
_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)+(0.0211P)²+0.6426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2306
_reflns_number_total             4391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00770j2.cif
_cod_data_source_block           PP_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060689--7060690.cif.
;
_cod_database_code               7060690
_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.
;
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.604
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
Br1 Br 1.04971(5) -0.16826(5) 0.24968(5) 0.0610(2) Uani 1 1 d . . . . .
C1 C 0.8298(4) 0.0839(4) 0.2578(4) 0.0447(11) Uani 1 1 d . . . . .
H1 H 0.8232 0.1481 0.2237 0.054 Uiso 1 1 calc R U . . .
C2 C 0.9146(4) 0.0134(4) 0.2286(4) 0.0454(11) Uani 1 1 d . . . . .
H2 H 0.9627 0.0283 0.1738 0.054 Uiso 1 1 calc R U . . .
C3 C 0.9268(4) -0.0787(4) 0.2812(4) 0.0400(11) Uani 1 1 d . . . . .
C4 C 0.8524(4) -0.1046(4) 0.3585(4) 0.0444(11) Uani 1 1 d . . . . .
H3 H 0.8600 -0.1684 0.3929 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7666(4) -0.0361(4) 0.3848(4) 0.0426(11) Uani 1 1 d . . . . .
H4 H 0.7152 -0.0551 0.4361 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7550(4) 0.0616(4) 0.3362(4) 0.0333(10) Uani 1 1 d . . . . .
C7 C 0.6663(4) 0.1384(4) 0.3647(4) 0.0396(11) Uani 1 1 d . . . . .
H5 H 0.6613 0.1985 0.3251 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5930(4) 0.1309(4) 0.4407(4) 0.0392(11) Uani 1 1 d . . . . .
H6 H 0.5944 0.0690 0.4788 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5092(4) 0.2140(4) 0.4693(4) 0.0331(10) Uani 1 1 d . . . . .
C10 C 0.5324(4) 0.3074(4) 0.5987(4) 0.0327(10) Uani 1 1 d . . . . .
C11 C 0.6322(4) 0.3148(5) 0.7143(4) 0.0438(11) Uani 1 1 d . . . . .
C12 C 0.6697(4) 0.4328(5) 0.8516(4) 0.0438(11) Uani 1 1 d . . . . .
C13 C 0.5940(4) 0.5249(4) 0.8654(4) 0.0374(10) Uani 1 1 d . . . . .
C14 C 0.6241(4) 0.6311(5) 0.9889(4) 0.0486(12) Uani 1 1 d . . . . .
H7 H 0.6970 0.6474 1.0612 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5486(5) 0.7124(4) 1.0062(4) 0.0522(12) Uani 1 1 d . . . . .
H8 H 0.5714 0.7852 1.0891 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4378(5) 0.6851(5) 0.8990(4) 0.0505(12) Uani 1 1 d . . . . .
H9 H 0.3827 0.7365 0.9107 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4082(4) 0.5823(4) 0.7749(4) 0.0416(11) Uani 1 1 d . . . . .
H10 H 0.3347 0.5667 0.7034 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4869(4) 0.5017(4) 0.7554(4) 0.0327(10) Uani 1 1 d . . . . .
C19 C 0.4586(4) 0.3964(4) 0.6211(4) 0.0298(9) Uani 1 1 d . . . . .
C20 C 0.3383(4) 0.3009(4) 0.4031(4) 0.0307(9) Uani 1 1 d . . . . .
C21 C 0.4051(4) 0.2086(4) 0.3677(4) 0.0304(9) Uani 1 1 d . . . . .
C22 C 0.3365(4) 0.1269(4) 0.2284(4) 0.0372(10) Uani 1 1 d . . . . .
C23 C 0.3513(4) 0.0023(4) 0.1334(4) 0.0504(12) Uani 1 1 d . . . . .
H11 H 0.3424 -0.0699 0.1642 0.076 Uiso 1 1 calc R U . . .
H12 H 0.4429 0.0365 0.1271 0.076 Uiso 1 1 calc R U . . .
H13 H 0.2779 -0.0392 0.0484 0.076 Uiso 1 1 calc R U . . .
C24 C 0.1469(4) 0.3394(4) 0.2659(4) 0.0332(10) Uani 1 1 d . . . . .
C25 C 0.1352(4) 0.4407(5) 0.3680(4) 0.0554(13) Uani 1 1 d . . . . .
H14 H 0.1893 0.4687 0.4546 0.067 Uiso 1 1 calc R U . . .
C26 C 0.0424(5) 0.5008(5) 0.3412(4) 0.0608(14) Uani 1 1 d . . . . .
H15 H 0.0348 0.5697 0.4103 0.073 Uiso 1 1 calc R U . . .
C27 C -0.0383(4) 0.4600(5) 0.2143(4) 0.0495(12) Uani 1 1 d . . . . .
H16 H -0.1012 0.5000 0.1969 0.059 Uiso 1 1 calc R U . . .
C28 C -0.0258(4) 0.3602(5) 0.1134(4) 0.0489(12) Uani 1 1 d . . . . .
H17 H -0.0800 0.3329 0.0269 0.059 Uiso 1 1 calc R U . . .
C29 C 0.0662(4) 0.2990(4) 0.1378(4) 0.0457(11) Uani 1 1 d . . . . .
H18 H 0.0738 0.2308 0.0682 0.055 Uiso 1 1 calc R U . . .
N1 N 0.3620(3) 0.3940(3) 0.5240(3) 0.0329(8) Uani 1 1 d . . . . .
N2 N 0.2413(3) 0.2753(3) 0.2890(3) 0.0348(8) Uani 1 1 d . . . . .
N3 N 0.2403(3) 0.1665(3) 0.1826(3) 0.0392(8) Uani 1 1 d . . . . .
O1 O 0.6820(3) 0.2277(4) 0.7070(3) 0.0795(11) Uani 1 1 d . . . . .
O2 O 0.7562(3) 0.4402(3) 0.9433(3) 0.0717(10) 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 0.0033 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'
Br Br -0.2901 2.4595 '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
C6 C1 C2 121.7(4) . . ?
C6 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 Br1 119.7(3) . . ?
C4 C3 Br1 119.7(3) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H3 120.2 . . ?
C5 C4 H3 120.2 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H4 119.4 . . ?
C6 C5 H4 119.4 . . ?
C1 C6 C5 117.6(3) . . ?
C1 C6 C7 120.0(4) . . ?
C5 C6 C7 122.5(4) . . ?
C8 C7 C6 126.4(4) . . ?
C8 C7 H5 116.8 . . ?
C6 C7 H5 116.8 . . ?
C7 C8 C9 124.2(4) . . ?
C7 C8 H6 117.9 . . ?
C9 C8 H6 117.9 . . ?
C21 C9 C10 116.5(3) . . ?
C21 C9 C8 121.2(3) . . ?
C10 C9 C8 122.3(3) . . ?
C9 C10 C19 120.3(3) . . ?
C9 C10 C11 121.5(3) . . ?
C19 C10 C11 118.3(3) . . ?
O1 C11 C10 123.2(4) . . ?
O1 C11 C12 117.5(4) . . ?
C10 C11 C12 119.2(3) . . ?
O2 C12 C13 123.7(4) . . ?
O2 C12 C11 117.7(4) . . ?
C13 C12 C11 118.5(3) . . ?
C14 C13 C18 120.0(4) . . ?
C14 C13 C12 119.8(4) . . ?
C18 C13 C12 120.2(4) . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H7 119.4 . . ?
C13 C14 H7 119.4 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H8 120.4 . . ?
C16 C15 H8 120.4 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H9 119.7 . . ?
C15 C16 H9 119.7 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H10 119.6 . . ?
C18 C17 H10 119.6 . . ?
C17 C18 C13 118.2(3) . . ?
C17 C18 C19 120.3(3) . . ?
C13 C18 C19 121.4(3) . . ?
N1 C19 C10 123.2(3) . . ?
N1 C19 C18 115.3(3) . . ?
C10 C19 C18 121.6(3) . . ?
N1 C20 N2 126.0(3) . . ?
N1 C20 C21 127.2(3) . . ?
N2 C20 C21 106.8(3) . . ?
C9 C21 C20 117.6(3) . . ?
C9 C21 C22 137.6(3) . . ?
C20 C21 C22 104.7(3) . . ?
N3 C22 C21 111.0(3) . . ?
N3 C22 C23 118.2(4) . . ?
C21 C22 C23 130.7(4) . . ?
C22 C23 H11 109.5 . . ?
C22 C23 H12 109.5 . . ?
H11 C23 H12 109.5 . . ?
C22 C23 H13 109.5 . . ?
H11 C23 H13 109.5 . . ?
H12 C23 H13 109.5 . . ?
C25 C24 C29 119.7(3) . . ?
C25 C24 N2 121.5(3) . . ?
C29 C24 N2 118.8(3) . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H14 120.2 . . ?
C26 C25 H14 120.2 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H15 119.7 . . ?
C25 C26 H15 119.7 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H16 120.3 . . ?
C26 C27 H16 120.3 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H17 119.6 . . ?
C29 C28 H17 119.6 . . ?
C28 C29 C24 119.7(4) . . ?
C28 C29 H18 120.2 . . ?
C24 C29 H18 120.2 . . ?
C20 N1 C19 115.2(3) . . ?
C20 N2 N3 110.3(3) . . ?
C20 N2 C24 131.1(3) . . ?
N3 N2 C24 118.6(3) . . ?
C22 N3 N2 107.1(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
Br1 C3 1.889(4) . ?
C1 C6 1.376(5) . ?
C1 C2 1.383(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C4 C5 1.371(5) . ?
C4 H3 0.9300 . ?
C5 C6 1.392(5) . ?
C5 H4 0.9300 . ?
C6 C7 1.465(5) . ?
C7 C8 1.313(5) . ?
C7 H5 0.9300 . ?
C8 C9 1.469(5) . ?
C8 H6 0.9300 . ?
C9 C21 1.402(5) . ?
C9 C10 1.409(5) . ?
C10 C19 1.421(4) . ?
C10 C11 1.480(5) . ?
C11 O1 1.211(4) . ?
C11 C12 1.530(5) . ?
C12 O2 1.207(4) . ?
C12 C13 1.459(5) . ?
C13 C14 1.386(5) . ?
C13 C18 1.399(5) . ?
C14 C15 1.366(5) . ?
C14 H7 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H8 0.9300 . ?
C16 C17 1.378(5) . ?
C16 H9 0.9300 . ?
C17 C18 1.390(4) . ?
C17 H10 0.9300 . ?
C18 C19 1.478(5) . ?
C19 N1 1.337(4) . ?
C20 N1 1.330(4) . ?
C20 N2 1.367(4) . ?
C20 C21 1.406(4) . ?
C21 C22 1.424(5) . ?
C22 N3 1.310(4) . ?
C22 C23 1.503(5) . ?
C23 H11 0.9600 . ?
C23 H12 0.9600 . ?
C23 H13 0.9600 . ?
C24 C25 1.376(5) . ?
C24 C29 1.379(5) . ?
C24 N2 1.422(4) . ?
C25 C26 1.382(5) . ?
C25 H14 0.9300 . ?
C26 C27 1.367(5) . ?
C26 H15 0.9300 . ?
C27 C28 1.363(5) . ?
C27 H16 0.9300 . ?
C28 C29 1.379(5) . ?
C28 H17 0.9300 . ?
C29 H18 0.9300 . ?
N2 N3 1.381(4) . ?
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
C6 C1 C2 C3 -1.4(6) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
C1 C2 C3 Br1 -176.8(3) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
Br1 C3 C4 C5 178.0(3) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C2 C1 C6 C5 -0.5(6) . . . . ?
C2 C1 C6 C7 -180.0(4) . . . . ?
C4 C5 C6 C1 1.7(6) . . . . ?
C4 C5 C6 C7 -178.8(4) . . . . ?
C1 C6 C7 C8 -177.8(4) . . . . ?
C5 C6 C7 C8 2.7(6) . . . . ?
C6 C7 C8 C9 178.0(4) . . . . ?
C7 C8 C9 C21 54.1(6) . . . . ?
C7 C8 C9 C10 -123.2(4) . . . . ?
C21 C9 C10 C19 -3.7(5) . . . . ?
C8 C9 C10 C19 173.7(3) . . . . ?
C21 C9 C10 C11 175.7(3) . . . . ?
C8 C9 C10 C11 -7.0(6) . . . . ?
C9 C10 C11 O1 -11.9(6) . . . . ?
C19 C10 C11 O1 167.5(4) . . . . ?
C9 C10 C11 C12 171.3(3) . . . . ?
C19 C10 C11 C12 -9.3(5) . . . . ?
O1 C11 C12 O2 6.3(6) . . . . ?
C10 C11 C12 O2 -176.7(4) . . . . ?
O1 C11 C12 C13 -170.5(4) . . . . ?
C10 C11 C12 C13 6.4(5) . . . . ?
O2 C12 C13 C14 2.3(6) . . . . ?
C11 C12 C13 C14 179.0(4) . . . . ?
O2 C12 C13 C18 -174.8(4) . . . . ?
C11 C12 C13 C18 1.8(5) . . . . ?
C18 C13 C14 C15 1.6(6) . . . . ?
C12 C13 C14 C15 -175.6(4) . . . . ?
C13 C14 C15 C16 1.8(6) . . . . ?
C14 C15 C16 C17 -3.3(6) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C16 C17 C18 C13 1.8(6) . . . . ?
C16 C17 C18 C19 -177.3(4) . . . . ?
C14 C13 C18 C17 -3.3(6) . . . . ?
C12 C13 C18 C17 173.8(4) . . . . ?
C14 C13 C18 C19 175.8(3) . . . . ?
C12 C13 C18 C19 -7.1(5) . . . . ?
C9 C10 C19 N1 2.1(6) . . . . ?
C11 C10 C19 N1 -177.3(3) . . . . ?
C9 C10 C19 C18 -176.3(3) . . . . ?
C11 C10 C19 C18 4.3(5) . . . . ?
C17 C18 C19 N1 4.6(5) . . . . ?
C13 C18 C19 N1 -174.5(3) . . . . ?
C17 C18 C19 C10 -176.8(4) . . . . ?
C13 C18 C19 C10 4.1(5) . . . . ?
C10 C9 C21 C20 2.8(5) . . . . ?
C8 C9 C21 C20 -174.6(3) . . . . ?
C10 C9 C21 C22 -173.5(4) . . . . ?
C8 C9 C21 C22 9.2(7) . . . . ?
N1 C20 C21 C9 -0.4(6) . . . . ?
N2 C20 C21 C9 -179.4(3) . . . . ?
N1 C20 C21 C22 177.0(4) . . . . ?
N2 C20 C21 C22 -2.0(4) . . . . ?
C9 C21 C22 N3 177.8(4) . . . . ?
C20 C21 C22 N3 1.2(4) . . . . ?
C9 C21 C22 C23 2.3(8) . . . . ?
C20 C21 C22 C23 -174.3(4) . . . . ?
C29 C24 C25 C26 0.1(6) . . . . ?
N2 C24 C25 C26 179.8(4) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C27 C28 C29 C24 -0.1(6) . . . . ?
C25 C24 C29 C28 -0.2(6) . . . . ?
N2 C24 C29 C28 -179.9(3) . . . . ?
N2 C20 N1 C19 177.6(3) . . . . ?
C21 C20 N1 C19 -1.3(6) . . . . ?
C10 C19 N1 C20 0.4(5) . . . . ?
C18 C19 N1 C20 179.0(3) . . . . ?
N1 C20 N2 N3 -176.9(3) . . . . ?
C21 C20 N2 N3 2.2(4) . . . . ?
N1 C20 N2 C24 2.4(6) . . . . ?
C21 C20 N2 C24 -178.5(3) . . . . ?
C25 C24 N2 C20 -4.1(6) . . . . ?
C29 C24 N2 C20 175.6(4) . . . . ?
C25 C24 N2 N3 175.2(4) . . . . ?
C29 C24 N2 N3 -5.1(5) . . . . ?
C21 C22 N3 N2 0.1(4) . . . . ?
C23 C22 N3 N2 176.2(3) . . . . ?
C20 N2 N3 C22 -1.4(4) . . . . ?
C24 N2 N3 C22 179.2(3) . . . . ?
