#------------------------------------------------------------------------------
#$Date: 2022-10-26 04:30:03 +0300 (Wed, 26 Oct 2022) $
#$Revision: 278793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245719.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_7245719
loop_
_publ_author_name
'Patel, Subham G.'
'González-Bakker, Aday'
'Vala, Ruturajsinh M.'
'Patel, Paras J.'
'Puerta, Adrián'
'Malik, Apoorva'
'Sharma, Rakesh K.'
'Padrón, José M.'
'Patel, Hitendra M.'
_publ_section_title
;
 Microwave-assisted multicomponent synthesis of antiproliferative
 2,4-dimethoxy-tetrahydropyrimido[4,5-b]quinolin-6(7H)-ones
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              30404
_journal_page_last               30415
_journal_paper_doi               10.1039/D2RA04669E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C21 H22 Br N3 O3'
_chemical_formula_sum            'C21 H22 Br N3 O3'
_chemical_formula_weight         444.32
_chemical_melting_point          488.0(10)
_chemical_name_systematic
5-(4-bromophenyl)-2,4-dimethoxy-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinolin-6(7H)-one
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-02-02 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                103.302(3)
_cell_angle_beta                 95.6327(18)
_cell_angle_gamma                103.2902(19)
_cell_formula_units_Z            2
_cell_length_a                   6.0680(2)
_cell_length_b                   13.0347(5)
_cell_length_c                   13.5866(5)
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      3.12
_cell_volume                     1004.76(7)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0239
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13888
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.560
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane:methanol (10:1)'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+0.5025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2771
_reflns_number_total             3531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra04669e2.cif
_cod_data_source_block           103
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '487-489' was changed to
'488.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7245719
_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   0.625
_shelx_estimated_absorpt_t_max   0.820
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 0.22008(6) 0.93013(2) 0.54911(2) 0.07652(14) Uani 1 1 d . . . . .
C1 C 0.2115(4) 0.52738(17) 0.88216(16) 0.0337(5) Uani 1 1 d . . . . .
C2 C 0.1370(3) 0.67576(17) 1.00457(16) 0.0328(5) Uani 1 1 d . . . . .
C3 C 0.2070(4) 0.74716(17) 1.11144(16) 0.0373(5) Uani 1 1 d . . . . .
H3A H 0.3720 0.7623 1.1300 0.045 Uiso 1 1 calc R U . . .
H3B H 0.1361 0.7080 1.1577 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1409(4) 0.85580(18) 1.12614(17) 0.0387(5) Uani 1 1 d . . . . .
C5 C -0.1105(4) 0.8301(2) 1.07940(18) 0.0454(6) Uani 1 1 d . . . . .
H5A H -0.2037 0.7919 1.1205 0.054 Uiso 1 1 calc R U . . .
H5B H -0.1518 0.8982 1.0823 0.054 Uiso 1 1 calc R U . . .
C6 C -0.1658(4) 0.76194(19) 0.97026(17) 0.0404(5) Uani 1 1 d . . . . .
C7 C -0.0308(3) 0.68545(17) 0.93683(16) 0.0347(5) Uani 1 1 d . . . . .
C8 C -0.0823(4) 0.62291(17) 0.82515(16) 0.0356(5) Uani 1 1 d . . . . .
H8 H -0.2474 0.5886 0.8068 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0446(4) 0.53434(17) 0.80815(16) 0.0350(5) Uani 1 1 d . . . . .
C10 C 0.0161(4) 0.45903(17) 0.71459(16) 0.0386(5) Uani 1 1 d . . . . .
C11 C 0.2936(4) 0.39023(18) 0.77126(17) 0.0402(5) Uani 1 1 d . . . . .
C12 C -0.0137(4) 0.70016(17) 0.75788(15) 0.0347(5) Uani 1 1 d . . . . .
C13 C -0.1725(4) 0.7199(2) 0.68965(17) 0.0459(6) Uani 1 1 d . . . . .
H13 H -0.3273 0.6855 0.6841 0.055 Uiso 1 1 calc R U . . .
C14 C -0.1052(5) 0.7900(2) 0.62929(18) 0.0523(6) Uani 1 1 d . . . . .
H14 H -0.2138 0.8036 0.5842 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1235(5) 0.83924(18) 0.63656(17) 0.0458(6) Uani 1 1 d . . . . .
C16 C 0.2853(4) 0.82211(19) 0.70424(18) 0.0470(6) Uani 1 1 d . . . . .
H16 H 0.4398 0.8566 0.7094 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2149(4) 0.75272(18) 0.76470(17) 0.0432(6) Uani 1 1 d . . . . .
H17 H 0.3238 0.7411 0.8111 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2913(4) 0.9312(2) 1.0734(2) 0.0557(7) Uani 1 1 d . . . . .
H18A H 0.2703 0.8967 1.0015 0.084 Uiso 1 1 calc R U . . .
H18B H 0.4494 0.9454 1.1025 0.084 Uiso 1 1 calc R U . . .
H18C H 0.2482 0.9988 1.0833 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1737(5) 0.9113(2) 1.24060(19) 0.0578(7) Uani 1 1 d . . . . .
H19A H 0.1227 0.9768 1.2502 0.087 Uiso 1 1 calc R U . . .
H19B H 0.3331 0.9291 1.2691 0.087 Uiso 1 1 calc R U . . .
H19C H 0.0858 0.8627 1.2743 0.087 Uiso 1 1 calc R U . . .
C20 C -0.1652(5) 0.3880(2) 0.54049(18) 0.0618(7) Uani 1 1 d . . . . .
H20A H -0.0221 0.4027 0.5152 0.093 Uiso 1 1 calc R U . . .
H20B H -0.2833 0.3982 0.4942 0.093 Uiso 1 1 calc R U . . .
H20C H -0.2043 0.3140 0.5458 0.093 Uiso 1 1 calc R U . . .
C21 C 0.3916(5) 0.2470(2) 0.6563(2) 0.0675(8) Uani 1 1 d . . . . .
H21A H 0.2420 0.1972 0.6433 0.101 Uiso 1 1 calc R U . . .
H21B H 0.5060 0.2068 0.6531 0.101 Uiso 1 1 calc R U . . .
H21C H 0.4031 0.2878 0.6057 0.101 Uiso 1 1 calc R U . . .
N1 N 0.2558(3) 0.59765(14) 0.97777(14) 0.0361(4) Uani 1 1 d . . . . .
N2 N 0.1382(3) 0.38604(15) 0.69363(14) 0.0418(4) Uani 1 1 d . . . . .
N3 N 0.3384(3) 0.45447(14) 0.86554(13) 0.0382(4) Uani 1 1 d . . . . .
O1 O -0.3254(3) 0.76914(16) 0.91219(14) 0.0621(5) Uani 1 1 d . . . . .
O2 O -0.1439(3) 0.46144(13) 0.63990(12) 0.0497(4) Uani 1 1 d . . . . .
O3 O 0.4269(3) 0.32047(14) 0.75586(12) 0.0546(4) Uani 1 1 d . . . . .
H1N H 0.354(4) 0.5915(19) 1.0193(18) 0.041(7) 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 0.0016 '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'
Br Br -0.2901 2.4595 '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
N3 C1 N1 116.46(18) . . ?
N3 C1 C9 123.6(2) . . ?
N1 C1 C9 119.9(2) . . ?
C7 C2 N1 121.0(2) . . ?
C7 C2 C3 123.26(19) . . ?
N1 C2 C3 115.70(18) . . ?
C2 C3 C4 113.62(17) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C19 109.92(19) . . ?
C5 C4 C18 110.36(19) . . ?
C19 C4 C18 109.3(2) . . ?
C5 C4 C3 107.54(18) . . ?
C19 C4 C3 109.27(19) . . ?
C18 C4 C3 110.38(18) . . ?
C6 C5 C4 113.88(18) . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
O1 C6 C7 121.1(2) . . ?
O1 C6 C5 120.2(2) . . ?
C7 C6 C5 118.61(19) . . ?
C2 C7 C6 119.5(2) . . ?
C2 C7 C8 123.26(19) . . ?
C6 C7 C8 117.17(18) . . ?
C7 C8 C9 109.73(17) . . ?
C7 C8 C12 110.31(17) . . ?
C9 C8 C12 110.49(17) . . ?
C7 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
C12 C8 H8 108.8 . . ?
C10 C9 C1 114.5(2) . . ?
C10 C9 C8 122.39(19) . . ?
C1 C9 C8 122.97(19) . . ?
N2 C10 O2 118.4(2) . . ?
N2 C10 C9 124.4(2) . . ?
O2 C10 C9 117.2(2) . . ?
N3 C11 N2 129.0(2) . . ?
N3 C11 O3 113.03(19) . . ?
N2 C11 O3 118.0(2) . . ?
C13 C12 C17 118.2(2) . . ?
C13 C12 C8 122.3(2) . . ?
C17 C12 C8 119.51(17) . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 Br1 119.11(19) . . ?
C14 C15 Br1 119.78(17) . . ?
C15 C16 C17 118.8(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C12 121.5(2) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 N1 C2 122.07(19) . . ?
C1 N1 H1N 117.6(17) . . ?
C2 N1 H1N 120.3(17) . . ?
C11 N2 C10 114.29(19) . . ?
C11 N3 C1 114.21(18) . . ?
C10 O2 C20 117.61(19) . . ?
C11 O3 C21 117.5(2) . . ?
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 C15 1.904(2) . ?
C1 N3 1.349(3) . ?
C1 N1 1.367(3) . ?
C1 C9 1.389(3) . ?
C2 C7 1.352(3) . ?
C2 N1 1.381(3) . ?
C2 C3 1.493(3) . ?
C3 C4 1.534(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.523(3) . ?
C4 C19 1.528(3) . ?
C4 C18 1.533(3) . ?
C5 C6 1.503(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O1 1.223(3) . ?
C6 C7 1.453(3) . ?
C7 C8 1.512(3) . ?
C8 C9 1.516(3) . ?
C8 C12 1.526(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.383(3) . ?
C10 N2 1.333(3) . ?
C10 O2 1.345(3) . ?
C11 N3 1.323(3) . ?
C11 N2 1.326(3) . ?
C11 O3 1.345(3) . ?
C12 C13 1.379(3) . ?
C12 C17 1.382(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O2 1.439(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O3 1.430(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N1 H1N 0.81(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
C7 C2 C3 C4 -21.3(3) . . . . ?
N1 C2 C3 C4 158.50(18) . . . . ?
C2 C3 C4 C5 48.9(2) . . . . ?
C2 C3 C4 C19 168.20(19) . . . . ?
C2 C3 C4 C18 -71.5(2) . . . . ?
C19 C4 C5 C6 -172.2(2) . . . . ?
C18 C4 C5 C6 67.2(3) . . . . ?
C3 C4 C5 C6 -53.3(2) . . . . ?
C4 C5 C6 O1 -152.1(2) . . . . ?
C4 C5 C6 C7 29.9(3) . . . . ?
N1 C2 C7 C6 174.60(19) . . . . ?
C3 C2 C7 C6 -5.6(3) . . . . ?
N1 C2 C7 C8 -7.6(3) . . . . ?
C3 C2 C7 C8 172.24(19) . . . . ?
O1 C6 C7 C2 -176.7(2) . . . . ?
C5 C6 C7 C2 1.3(3) . . . . ?
O1 C6 C7 C8 5.3(3) . . . . ?
C5 C6 C7 C8 -176.61(19) . . . . ?
C2 C7 C8 C9 11.6(3) . . . . ?
C6 C7 C8 C9 -170.50(18) . . . . ?
C2 C7 C8 C12 -110.3(2) . . . . ?
C6 C7 C8 C12 67.6(2) . . . . ?
N3 C1 C9 C10 0.5(3) . . . . ?
N1 C1 C9 C10 179.90(19) . . . . ?
N3 C1 C9 C8 -174.59(19) . . . . ?
N1 C1 C9 C8 4.8(3) . . . . ?
C7 C8 C9 C10 175.05(19) . . . . ?
C12 C8 C9 C10 -63.1(3) . . . . ?
C7 C8 C9 C1 -10.2(3) . . . . ?
C12 C8 C9 C1 111.6(2) . . . . ?
C1 C9 C10 N2 -1.3(3) . . . . ?
C8 C9 C10 N2 173.9(2) . . . . ?
C1 C9 C10 O2 179.73(18) . . . . ?
C8 C9 C10 O2 -5.1(3) . . . . ?
C7 C8 C12 C13 -114.8(2) . . . . ?
C9 C8 C12 C13 123.7(2) . . . . ?
C7 C8 C12 C17 65.2(3) . . . . ?
C9 C8 C12 C17 -56.3(3) . . . . ?
C17 C12 C13 C14 0.3(3) . . . . ?
C8 C12 C13 C14 -179.7(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C13 C14 C15 Br1 176.85(18) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
Br1 C15 C16 C17 -177.53(18) . . . . ?
C15 C16 C17 C12 0.4(4) . . . . ?
C13 C12 C17 C16 -0.9(3) . . . . ?
C8 C12 C17 C16 179.0(2) . . . . ?
N3 C1 N1 C2 -179.71(18) . . . . ?
C9 C1 N1 C2 0.9(3) . . . . ?
C7 C2 N1 C1 0.5(3) . . . . ?
C3 C2 N1 C1 -179.32(18) . . . . ?
N3 C11 N2 C10 1.7(3) . . . . ?
O3 C11 N2 C10 -178.88(19) . . . . ?
O2 C10 N2 C11 179.31(19) . . . . ?
C9 C10 N2 C11 0.3(3) . . . . ?
N2 C11 N3 C1 -2.3(3) . . . . ?
O3 C11 N3 C1 178.18(18) . . . . ?
N1 C1 N3 C11 -178.33(19) . . . . ?
C9 C1 N3 C11 1.1(3) . . . . ?
N2 C10 O2 C20 -2.8(3) . . . . ?
C9 C10 O2 C20 176.2(2) . . . . ?
N3 C11 O3 C21 179.8(2) . . . . ?
N2 C11 O3 C21 0.3(3) . . . . ?
