#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:39:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201712.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_7201712
loop_
_publ_author_name
'Johnston, Andrea'
'Johnston, Blair F.'
'Kennedy, Alan R.'
'Florence, Alastair J.'
_publ_section_title
;
 Targeted crystallisation of novel carbamazepine solvates based on a
 retrospective Random Forest classification
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              23
_journal_paper_doi               10.1039/b713373a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C20 H21 N3 O2'
_chemical_formula_weight         335.40
_chemical_name_common
;(5H-dibenz(b,f)azepine-5-carboxamide) N-methylpyrrolidine
solvate
;
_chemical_name_systematic
;
[5H-dibenz(b,f)azepine-5-carboxamide] N-methylpyrrolidine solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.013(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5448(4)
_cell_length_b                   19.5119(10)
_cell_length_c                   11.8783(6)
_cell_measurement_reflns_used    3999
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1731.57(16)
_computing_data_collection       'Denzo & Collect'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22709
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       'triangular fragment'
_exptl_crystal_F_000             712
_exptl_crystal_preparation
;
recyrstallised by slow evaporation from N-methylpyrrolidone at 278 K.
;
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0363P)²+0.6268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                2508
_reflns_number_total             3952
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b713373a.txt
_cod_data_source_block           CBZ-NMP
_cod_original_cell_volume        1731.57(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7201712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.67392(16) -0.01515(6) 0.91965(10) 0.0339(3) Uani 1 1 d . . .
N1 N 0.76600(19) 0.07235(7) 0.81678(12) 0.0302(4) Uani 1 1 d . . .
N2 N 0.5359(2) 0.08762(8) 0.92589(14) 0.0342(4) Uani 1 1 d . . .
C1 C 0.8983(2) 0.02929(8) 0.77625(15) 0.0298(4) Uani 1 1 d . . .
C2 C 1.0530(2) 0.01286(9) 0.84777(16) 0.0343(4) Uani 1 1 d . . .
H2 H 1.0712 0.0297 0.9235 0.041 Uiso 1 1 calc R . .
C3 C 1.1812(3) -0.02815(9) 0.80901(17) 0.0369(5) Uani 1 1 d . . .
H3 H 1.2886 -0.0389 0.8575 0.044 Uiso 1 1 calc R . .
C4 C 1.1518(3) -0.05342(9) 0.69915(17) 0.0383(5) Uani 1 1 d . . .
H4 H 1.2389 -0.0821 0.6726 0.046 Uiso 1 1 calc R . .
C5 C 0.9974(3) -0.03735(9) 0.62786(16) 0.0356(5) Uani 1 1 d . . .
H5 H 0.9780 -0.0559 0.5532 0.043 Uiso 1 1 calc R . .
C6 C 0.8682(2) 0.00627(9) 0.66423(15) 0.0309(4) Uani 1 1 d . . .
C7 C 0.7155(2) 0.02833(9) 0.58326(16) 0.0362(5) Uani 1 1 d . . .
H7 H 0.6683 -0.0042 0.5276 0.043 Uiso 1 1 calc R . .
C8 C 0.6346(2) 0.08972(10) 0.57904(16) 0.0353(4) Uani 1 1 d . . .
H8 H 0.5365 0.0959 0.5205 0.042 Uiso 1 1 calc R . .
C9 C 0.6808(2) 0.14807(9) 0.65470(15) 0.0301(4) Uani 1 1 d . . .
C10 C 0.6622(2) 0.21509(9) 0.61106(16) 0.0351(4) Uani 1 1 d . . .
H10 H 0.6093 0.2222 0.5346 0.042 Uiso 1 1 calc R . .
C11 C 0.7200(3) 0.27067(9) 0.67821(17) 0.0404(5) Uani 1 1 d . . .
H11 H 0.7079 0.3156 0.6474 0.048 Uiso 1 1 calc R . .
C12 C 0.7956(3) 0.26117(9) 0.79025(17) 0.0412(5) Uani 1 1 d . . .
H12 H 0.8377 0.2995 0.8356 0.049 Uiso 1 1 calc R . .
C13 C 0.8098(2) 0.19602(9) 0.83597(16) 0.0350(4) Uani 1 1 d . . .
H13 H 0.8600 0.1896 0.9131 0.042 Uiso 1 1 calc R . .
C14 C 0.7509(2) 0.14000(8) 0.76933(15) 0.0283(4) Uani 1 1 d . . .
C15 C 0.6561(2) 0.04543(9) 0.88954(14) 0.0286(4) Uani 1 1 d . . .
O2 O 0.38160(19) 0.22041(7) 0.85796(11) 0.0434(4) Uani 1 1 d . . .
N3 N 0.2753(3) 0.28582(14) 0.7060(2) 0.0346(7) Uani 0.720(4) 1 d P A 1
C16 C 0.3013(5) 0.2256(2) 0.7601(4) 0.0342(9) Uani 0.720(4) 1 d P A 1
C17 C 0.2137(5) 0.1699(2) 0.6843(3) 0.0455(9) Uani 0.720(4) 1 d P A 1
H17A H 0.1069 0.1518 0.7142 0.055 Uiso 0.720(4) 1 calc PR A 1
H17B H 0.2982 0.1317 0.6781 0.055 Uiso 0.720(4) 1 calc PR A 1
C18 C 0.1609(4) 0.2045(2) 0.5690(3) 0.0523(10) Uani 0.720(4) 1 d P A 1
H18A H 0.0380 0.1913 0.5358 0.063 Uiso 0.720(4) 1 calc PR A 1
H18B H 0.2445 0.1916 0.5153 0.063 Uiso 0.720(4) 1 calc PR A 1
C19 C 0.1717(5) 0.2814(2) 0.5944(3) 0.0423(10) Uani 0.720(4) 1 d P A 1
H19A H 0.2320 0.3060 0.5375 0.051 Uiso 0.720(4) 1 calc PR A 1
H19B H 0.0508 0.3011 0.5945 0.051 Uiso 0.720(4) 1 calc PR A 1
C20 C 0.3327(5) 0.35058(17) 0.7590(3) 0.0499(10) Uani 0.720(4) 1 d P A 1
H20A H 0.2287 0.3751 0.7800 0.075 Uiso 0.720(4) 1 calc PR A 1
H20B H 0.3896 0.3784 0.7054 0.075 Uiso 0.720(4) 1 calc PR A 1
H20C H 0.4186 0.3420 0.8273 0.075 Uiso 0.720(4) 1 calc PR A 1
N4 N 0.2293(8) 0.2147(4) 0.6792(6) 0.0358(18) Uiso 0.280(4) 1 d P A 2
C23 C 0.2006(15) 0.3278(7) 0.6194(9) 0.079(3) Uiso 0.280(4) 1 d P A 2
H23A H 0.2834 0.3489 0.5716 0.095 Uiso 0.280(4) 1 calc PR A 2
H23B H 0.0902 0.3558 0.6127 0.095 Uiso 0.280(4) 1 calc PR A 2
C25 C 0.2142(16) 0.1429(5) 0.6736(11) 0.051(3) Uiso 0.280(4) 1 d P A 2
H25A H 0.2852 0.1253 0.6168 0.076 Uiso 0.280(4) 1 calc PR A 2
H25B H 0.0884 0.1302 0.6519 0.076 Uiso 0.280(4) 1 calc PR A 2
H25C H 0.2584 0.1231 0.7480 0.076 Uiso 0.280(4) 1 calc PR A 2
C22 C 0.1555(17) 0.2543(6) 0.5797(11) 0.043(3) Uiso 0.280(4) 1 d P A 2
H22A H 0.0247 0.2475 0.5612 0.051 Uiso 0.280(4) 1 calc PR A 2
H22B H 0.2137 0.2423 0.5126 0.051 Uiso 0.280(4) 1 calc PR A 2
C24 C 0.2864(15) 0.3253(7) 0.7404(10) 0.048(3) Uiso 0.280(4) 1 d P A 2
H24A H 0.2100 0.3482 0.7904 0.058 Uiso 0.280(4) 1 calc PR A 2
H24B H 0.4046 0.3482 0.7495 0.058 Uiso 0.280(4) 1 calc PR A 2
C21 C 0.3067(15) 0.2498(5) 0.7693(11) 0.032(3) Uiso 0.280(4) 1 d P A 2
H2N H 0.507(2) 0.1287(10) 0.8953(16) 0.038(5) Uiso 1 1 d . . .
H1N H 0.464(3) 0.0672(10) 0.9719(16) 0.044(6) Uiso 1 1 d . . .
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
C15 N1 C14 125.03(14) . . ?
C15 N1 C1 119.49(14) . . ?
C14 N1 C1 115.29(13) . . ?
C15 N2 H2N 123.8(12) . . ?
C15 N2 H1N 114.3(12) . . ?
H2N N2 H1N 120.1(17) . . ?
C2 C1 C6 121.60(16) . . ?
C2 C1 N1 119.72(16) . . ?
C6 C1 N1 118.66(16) . . ?
C1 C2 C3 119.97(17) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 119.51(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.62(18) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.79(17) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 117.42(17) . . ?
C1 C6 C7 122.93(16) . . ?
C5 C6 C7 119.56(17) . . ?
C8 C7 C6 126.95(17) . . ?
C8 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
C7 C8 C9 127.13(17) . . ?
C7 C8 H8 116.4 . . ?
C9 C8 H8 116.4 . . ?
C14 C9 C10 117.91(16) . . ?
C14 C9 C8 122.40(16) . . ?
C10 C9 C8 119.64(16) . . ?
C11 C10 C9 120.68(17) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.30(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.01(18) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.02(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.97(16) . . ?
C13 C14 N1 120.00(16) . . ?
C9 C14 N1 119.01(15) . . ?
O1 C15 N2 123.04(16) . . ?
O1 C15 N1 119.56(15) . . ?
N2 C15 N1 117.39(15) . . ?
C16 O2 C21 22.3(4) . . ?
C16 N3 C19 114.4(3) . . ?
C16 N3 C20 122.7(3) . . ?
C19 N3 C20 122.7(3) . . ?
O2 C16 N3 122.8(4) . . ?
O2 C16 C17 128.2(3) . . ?
N3 C16 C17 108.9(4) . . ?
C16 C17 C18 104.7(3) . . ?
C16 C17 H17A 110.8 . . ?
C18 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C17 C18 C19 104.9(3) . . ?
C17 C18 H18A 110.8 . . ?
C19 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 108.8 . . ?
N3 C19 C18 104.2(3) . . ?
N3 C19 H19A 110.9 . . ?
C18 C19 H19A 110.9 . . ?
N3 C19 H19B 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C21 N4 C25 125.0(9) . . ?
C21 N4 C22 116.9(9) . . ?
C25 N4 C22 118.1(9) . . ?
C24 C23 C22 108.3(11) . . ?
C24 C23 H23A 110.0 . . ?
C22 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C22 C23 101.8(9) . . ?
N4 C22 H22A 111.4 . . ?
C23 C22 H22A 111.4 . . ?
N4 C22 H22B 111.4 . . ?
C23 C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
C23 C24 C21 105.4(11) . . ?
C23 C24 H24A 110.7 . . ?
C21 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
C21 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
O2 C21 N4 122.0(9) . . ?
O2 C21 C24 130.6(9) . . ?
N4 C21 C24 107.4(11) . . ?
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
O1 C15 1.2368(19) . ?
N1 C15 1.382(2) . ?
N1 C14 1.433(2) . ?
N1 C1 1.438(2) . ?
N2 C15 1.340(2) . ?
N2 H2N 0.89(2) . ?
N2 H1N 0.92(2) . ?
C1 C2 1.382(3) . ?
C1 C6 1.393(2) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.459(3) . ?
C7 C8 1.342(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.462(2) . ?
C8 H8 0.9500 . ?
C9 C14 1.399(3) . ?
C9 C10 1.406(2) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
O2 C16 1.238(4) . ?
O2 C21 1.262(13) . ?
N3 C16 1.339(4) . ?
N3 C19 1.445(4) . ?
N3 C20 1.451(4) . ?
C16 C17 1.505(6) . ?
C17 C18 1.530(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.531(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N4 C21 1.335(13) . ?
N4 C25 1.406(11) . ?
N4 C22 1.457(14) . ?
C23 C24 1.493(15) . ?
C23 C22 1.533(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C21 1.515(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
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
C15 N1 C1 C2 -75.6(2) . . . . ?
C14 N1 C1 C2 109.16(18) . . . . ?
C15 N1 C1 C6 105.67(19) . . . . ?
C14 N1 C1 C6 -69.6(2) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
N1 C1 C2 C3 -179.57(15) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C2 C1 C6 C5 3.1(3) . . . . ?
N1 C1 C6 C5 -178.24(15) . . . . ?
C2 C1 C6 C7 -173.53(16) . . . . ?
N1 C1 C6 C7 5.2(2) . . . . ?
C4 C5 C6 C1 -3.3(3) . . . . ?
C4 C5 C6 C7 173.40(16) . . . . ?
C1 C6 C7 C8 32.4(3) . . . . ?
C5 C6 C7 C8 -144.09(19) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C14 -32.4(3) . . . . ?
C7 C8 C9 C10 144.84(19) . . . . ?
C14 C9 C10 C11 3.2(3) . . . . ?
C8 C9 C10 C11 -174.12(16) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C13 -1.4(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C9 1.7(3) . . . . ?
C12 C13 C14 N1 179.88(16) . . . . ?
C10 C9 C14 C13 -3.7(3) . . . . ?
C8 C9 C14 C13 173.56(16) . . . . ?
C10 C9 C14 N1 178.07(15) . . . . ?
C8 C9 C14 N1 -4.7(2) . . . . ?
C15 N1 C14 C13 76.0(2) . . . . ?
C1 N1 C14 C13 -109.08(18) . . . . ?
C15 N1 C14 C9 -105.76(19) . . . . ?
C1 N1 C14 C9 69.2(2) . . . . ?
C14 N1 C15 O1 175.36(16) . . . . ?
C1 N1 C15 O1 0.6(2) . . . . ?
C14 N1 C15 N2 -5.9(2) . . . . ?
C1 N1 C15 N2 179.42(15) . . . . ?
C21 O2 C16 N3 8.4(14) . . . . ?
C21 O2 C16 C17 -169.5(18) . . . . ?
C19 N3 C16 O2 -177.4(3) . . . . ?
C20 N3 C16 O2 -2.5(4) . . . . ?
C19 N3 C16 C17 0.9(4) . . . . ?
C20 N3 C16 C17 175.7(3) . . . . ?
O2 C16 C17 C18 -172.0(3) . . . . ?
N3 C16 C17 C18 9.9(3) . . . . ?
C16 C17 C18 C19 -16.0(3) . . . . ?
C16 N3 C19 C18 -11.2(3) . . . . ?
C20 N3 C19 C18 173.9(3) . . . . ?
C17 C18 C19 N3 16.3(3) . . . . ?
C21 N4 C22 C23 0.6(12) . . . . ?
C25 N4 C22 C23 -179.3(9) . . . . ?
C24 C23 C22 N4 -3.4(12) . . . . ?
C22 C23 C24 C21 4.8(13) . . . . ?
C16 O2 C21 N4 2.5(8) . . . . ?
C16 O2 C21 C24 -177(3) . . . . ?
C25 N4 C21 O2 3.1(15) . . . . ?
C22 N4 C21 O2 -176.9(9) . . . . ?
C25 N4 C21 C24 -177.7(9) . . . . ?
C22 N4 C21 C24 2.4(12) . . . . ?
C23 C24 C21 O2 174.8(10) . . . . ?
C23 C24 C21 N4 -4.4(12) . . . . ?
